diff --git "a/lcms/sirius/canopus_structure_summary.tsv" "b/lcms/sirius/canopus_structure_summary.tsv" new file mode 100644--- /dev/null +++ "b/lcms/sirius/canopus_structure_summary.tsv" @@ -0,0 +1,12046 @@ +formulaRank molecularFormula adduct precursorFormula NPC#pathway NPC#pathway Probability NPC#superclass NPC#superclass Probability NPC#class NPC#class Probability ClassyFire#superclass ClassyFire#superclass probability ClassyFire#class ClassyFire#class Probability ClassyFire#subclass ClassyFire#subclass Probability ClassyFire#level 5 ClassyFire#level 5 Probability ClassyFire#most specific class ClassyFire#most specific class Probability ClassyFire#all classifications ionMass retentionTimeInSeconds retentionTimeInMinutes formulaId alignedFeatureId mappingFeatureId overallFeatureQuality +1 C3H5ClINO [M + K]+ C3H5ClIKNO+ Fatty acids 0.907 Fatty Acids and Conjugates 0.426 Halogenated fatty acids 0.956 Organohalogen compounds 0.980 Vinyl halides 0.534 Vinyl halides 0.534 Organic compounds; Organohalogen compounds; Organonitrogen compounds; Organochlorides; Organoiodides; Vinyl halides; Haloalkenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 271.874 35 0.575 731118250472950059 731117530390590106 3 +1 C5H5ClFNO4 [M + K]+ C5H5ClFKNO4+ Fatty acids 0.856 Fatty Acids and Conjugates 0.879 Halogenated fatty acids 0.973 Lipids and lipid-like molecules 0.561 Fatty Acyls 0.568 Fatty acids and conjugates 0.572 Halogenated fatty acids 0.736 Halogenated fatty acids 0.736 Organic compounds; Lipids and lipid-like molecules; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Halogenated fatty acids; Alkyl chlorides; Alkyl fluorides; Monocarboxylic acids and derivatives; Carboxylic acids; Organochlorides; Organofluorides; Alpha-halocarboxylic acids and derivatives; Carbonyl compounds; Alkyl halides; Alpha-halocarboxylic acids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 235.952 52 0.861 731118258362436046 731117530881323682 5 +2 C3H5NO3S3 [M + Na]+ C3H5NNaO3S3+ Amino acids and Peptides 0.845 Histidine alkaloids 0.107 Imidazole alkaloids 0.108 Organoheterocyclic compounds 0.833 Azacyclic compounds 0.559 Azacyclic compounds 0.559 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 221.931 52 0.864 731118276079176543 731117531065873062 6 +1 C6H6N2O3S3 [M + Na]+ C6H6N2NaO3S3+ Amino acids and Peptides 0.883 β-lactams 0.089 Cyclamides 0.035 Organoheterocyclic compounds 0.964 Azoles 0.535 Azoles 0.535 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Thiophenes; Organic acids and derivatives; Organosulfonic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Sulfonyls; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 272.942 52 0.866 731118245808883876 731117531581772466 9 +5 C6H6N2O6S3 [M + K]+ C6H6KN2O6S3+ Amino acids and Peptides 0.920 β-lactams 0.178 Cephalosporins 0.100 Organosulfur compounds 0.859 Sulfonyls 0.520 Sulfonyls 0.520 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Sulfonyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 336.902 52 0.870 731118268189690527 731117531736961718 10 +3 C8H7Cl4N3O4S2 [M + H]+ C8H8Cl4N3O4S2+ Alkaloids 0.456 Oligopeptides 0.021 Pyrrole alkaloids 0.007 Organoheterocyclic compounds 0.569 Thiadiazines 0.732 Benzothiadiazines 0.746 1,2,4-benzothiadiazine-1,1-dioxides 0.702 1,2,4-benzothiadiazine-1,1-dioxides 0.702 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Halobenzenes; Thiadiazines; Organic acids and derivatives; Organohalogen compounds; Organosulfonic acids and derivatives; Organonitrogen compounds; Benzothiadiazines; Alkyl chlorides; Aryl chlorides; Sulfonyls; Organochlorides; Organosulfonamides; Benzene and substituted derivatives; Benzenoids; Amines; Aryl halides; Alkyl halides; Aminosulfonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Benzenesulfonyl compounds; 1,2,4-benzothiadiazine-1,1-dioxides; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 413.871 52 0.874 731122657633705674 731117532009591486 12 +1 C10H8ClFN2O2 [M + Na]+ C10H8ClFN2NaO2+ Alkaloids 0.911 Nicotinic acid alkaloids 0.263 Pyridine alkaloids 0.261 Benzenoids 0.967 Benzene and substituted derivatives 0.869 Halobenzenes 0.932 Chlorobenzenes 0.766 Chlorobenzenes 0.766 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Pyridines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl chlorides; Aryl fluorides; Carboxylic acid derivatives; Chlorobenzenes; Fluorobenzenes; Organochlorides; Organofluorides; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 265.016 53 0.879 731118408111673781 731117532173169346 13 +1 C8H7ClFNO3 [M + Na]+ C8H7ClFNNaO3+ Alkaloids 0.672 Nicotinic acid alkaloids 0.130 Pyridine alkaloids 0.129 Benzenoids 0.913 Benzene and substituted derivatives 0.886 Halobenzenes 0.948 Chlorobenzenes 0.868 Chlorobenzenes 0.868 Organic compounds; Halobenzenes; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl chlorides; Aryl fluorides; Chlorobenzenes; Fluorobenzenes; Monocarboxylic acids and derivatives; Organochlorides; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 242.000 53 0.879 731118617151592520 731117532345135814 14 +2 C9H7N3O3S [M + Na]+ C9H7N3NaO3S+ Alkaloids 0.788 Histidine alkaloids 0.043 Imidazole alkaloids 0.043 Organoheterocyclic compounds 0.993 Azoles 0.715 Thiazoles 0.646 Thiazoles 0.646 Organic compounds; Organoheterocyclic compounds; Thiazoles; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carbonyl compounds; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 260.010 53 0.879 731127092762088226 731117532705845970 17 +1 C6H6ClFO4 [M + Na]+ C6H6ClFNaO4+ Fatty acids 0.608 Fatty Acids and Conjugates 0.512 Halogenated fatty acids 0.468 Organohalogen compounds 0.999 Aryl halides 0.750 Aryl chlorides 0.597 Aryl chlorides 0.597 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Aryl chlorides; Monocarboxylic acids and derivatives; Carboxylic acids; Organochlorides; Organofluorides; Carbonyl compounds; Aryl halides; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 218.984 53 0.879 731118256621799843 731117532823286486 18 +2 C3H4F3N3O2S [M + Na]+ C3H4F3N3NaO2S+ Alkaloids 0.231 Histidine alkaloids 0.223 Imidazole alkaloids 0.225 Organoheterocyclic compounds 0.828 Azoles 0.752 Thiadiazoles 0.723 Thiadiazoles 0.723 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Thiadiazoles; Organohalogen compounds; Organonitrogen compounds; Azoles; Alkyl fluorides; Organofluorides; Alkyl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 225.987 53 0.879 731118306135559536 731117532911366874 19 +2 C6H8NO6P [M + Na]+ C6H8NNaO6P+ Amino acids and Peptides 0.813 Small peptides 0.600 Aminoacids 0.570 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.984 Amino acids, peptides, and analogues 0.646 Amino acids and derivatives 0.643 Alpha amino acids and derivatives 0.708 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Organophosphorus compounds; Organic phosphoric acids and derivatives; Phosphate esters; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 243.998 53 0.879 731118614110722074 731117533133664994 21 +1 C6H4N2O5S2 [M + Na]+ C6H4N2NaO5S2+ Alkaloids 0.719 Histidine alkaloids 0.244 Imidazole alkaloids 0.248 Organic acids and derivatives 0.958 Organic sulfonic acids and derivatives 0.637 Organosulfonic acids and derivatives 0.629 Organosulfonic acids and derivatives 0.629 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Organic acids and derivatives; Organosulfonic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 270.946 53 0.879 731127056691073623 731117533012030174 20 +1 C4H6N2O3S [M + K]+ C4H6KN2O3S+ Amino acids and Peptides 0.824 Small peptides 0.694 Aminoacids 0.582 Organic acids and derivatives 0.851 Carboxylic acids and derivatives 0.782 Carboxylic acids and derivatives 0.782 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 200.973 53 0.879 731118246756796610 731117533397906154 23 +1 C6H4F2NO4S [M + H]+ C6H5F2NO4S+ Fatty acids 0.438 Fatty Acids and Conjugates 0.453 Halogenated fatty acids 0.630 Organosulfur compounds 0.837 Sulfonyls 0.611 Sulfonyls 0.611 Organic compounds; Organosulfur compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organooxygen compounds; Monocarboxylic acids and derivatives; Sulfonyls; Carboxylic acids; Organofluorides; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 224.991 53 0.879 731118250070296850 731117533498569454 24 +1 C5H6ClF2NO3 [M + Na]+ C5H6ClF2NNaO3+ Fatty acids 0.891 Fatty Acids and Conjugates 0.950 Halogenated fatty acids 0.972 Lipids and lipid-like molecules 0.608 Fatty Acyls 0.632 Fatty acids and conjugates 0.715 Halogenated fatty acids 0.770 Halogenated fatty acids 0.770 Organic compounds; Lipids and lipid-like molecules; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organooxygen compounds; Halogenated fatty acids; Alkyl chlorides; Alkyl fluorides; Monocarboxylic acids and derivatives; Carboxylic acids; Organochlorides; Organofluorides; Alpha-halocarboxylic acids and derivatives; Carbonyl compounds; Alkyl halides; Alpha-halocarboxylic acids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 223.990 53 0.879 731118262456076824 731117533246911206 22 +1 C4H5NO6 [M + K]+ C4H5KNO6+ Amino acids and Peptides 0.643 Fatty Acids and Conjugates 0.628 Halogenated fatty acids 0.580 Organic acids and derivatives 0.990 Carboxylic acids and derivatives 0.987 Amino acids, peptides, and analogues 0.541 Amino acids and derivatives 0.538 Amino acids and derivatives 0.538 Organic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acids; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 201.974 53 0.880 731118249978022154 731117533863473918 28 +4 CH5O6PS [M + K]+ CH5KO6PS+ Fatty acids 0.430 Fatty acyls 0.053 Fatty alcohols 0.014 Organic acids and derivatives 1.000 Organic sulfonic acids and derivatives 0.733 Organosulfonic acids and derivatives 0.718 Organosulfonic acids and derivatives 0.718 Organic compounds; Organosulfur compounds; Organic acids and derivatives; Organosulfonic acids and derivatives; Organooxygen compounds; Sulfonyls; Organic oxides; Hydrocarbon derivatives; Organic sulfonic acids and derivatives; Organic oxygen compounds; Chemical entities 214.918 53 0.880 731118260048546307 731117534014468870 30 +2 C4H4F3O5P [M - H2O + H]+ C4H3F3O4P+ Fatty acids 0.727 Fatty Acids and Conjugates 0.834 Halogenated fatty acids 0.951 Organic acids and derivatives 0.950 Carboxylic acids and derivatives 0.886 Carboxylic acids 0.686 Carboxylic acids 0.686 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organooxygen compounds; Organophosphorus compounds; Alkyl fluorides; Monocarboxylic acids and derivatives; Carboxylic acids; Organofluorides; Carbonyl compounds; Alkyl halides; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 202.971 53 0.880 731118290574691455 731117533926388482 29 +4 C2H9N2O4PS2 [M + K]+ C2H9KN2O4PS2+ Alkaloids 0.197 Small peptides 0.042 Polyamines 0.090 Organic acids and derivatives 0.987 Organic sulfonic acids and derivatives 0.738 Organosulfonic acids and derivatives 0.733 Organosulfonic acids and derivatives 0.733 Organic compounds; Organosulfur compounds; Organic acids and derivatives; Organosulfonic acids and derivatives; Sulfonyls; Sulfenyl compounds; Organic oxides; Hydrocarbon derivatives; Organic sulfonic acids and derivatives; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 258.938 53 0.880 731119708832461538 731117533767004922 27 +1 C4H7NO7 [M + K]+ C4H7KNO7+ Amino acids and Peptides 0.910 Small peptides 0.897 Aminoacids 0.884 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.983 Amino acids and derivatives 0.983 Alpha amino acids 0.662 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acids; Carbonyl compounds; Alpha amino acids; Amines; Primary amines; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 219.985 53 0.880 731118243988555908 731117534282904338 33 +1 C6H6N2O6S2 [M + Na]+ C6H6N2NaO6S2+ Amino acids and Peptides 0.770 β-lactams 0.297 Imidazole alkaloids 0.300 Organic acids and derivatives 0.978 Carboxylic acids and derivatives 0.922 Carboxylic acids 0.600 Carboxylic acids 0.600 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acids; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 288.957 53 0.880 731118246664521902 731117534110937866 31 +3 C12H8O8S2 [M + K]+ C12H8KO8S2+ Shikimates and Phenylpropanoids 0.862 Phenolic acids (C6-C1) 0.816 Simple phenolic acids 0.495 Benzenoids 0.836 Benzenoids 0.836 Organic compounds; Organosulfur compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acids; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 382.929 53 0.880 731122158700271947 731117534194823950 32 +3 C15H9NO2S2 [M + K]+ C15H9KNO2S2+ Shikimates and Phenylpropanoids 0.160 Polycyclic aromatic polyketides 0.147 Anthraquinones and anthrones 0.300 Benzenoids 0.950 Benzenoids 0.950 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Thiophenes; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 337.970 53 0.880 731118246748407994 731117534450676502 34 +1 C10H6FNO7 [M + K]+ C10H6FKNO7+ Shikimates and Phenylpropanoids 0.894 Coumarins 0.623 Isocoumarins 0.457 Benzenoids 0.865 Benzenoids 0.865 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organooxygen compounds; Carboxylic acids; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 309.975 53 0.880 731118245188126865 731117534572311326 36 +1 C6H5BF3NO3 [M + K]+ C6H5BF3KNO3+ Terpenoids 0.128 Monoterpenoids 0.126 Halogenated fatty acids 0.405 Organic acids and derivatives 0.847 Boronic acid derivatives 0.713 Boronic acid derivatives 0.713 Organic compounds; Organic acids and derivatives; Organohalogen compounds; Organooxygen compounds; Organometallic compounds; Boronic acid derivatives; Alkyl fluorides; Organometalloid compounds; Organofluorides; Alkyl halides; Organic salts; Organic oxides; Organic metalloid salts; Organic metal salts; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 244.999 53 0.881 731118256386918808 731117534832358190 40 +2 C7H7NO6S2 [M + Na]+ C7H7NNaO6S2+ Amino acids and Peptides 0.934 β-lactams 0.780 Aminoacids 0.549 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.995 Amino acids, peptides, and analogues 0.952 Amino acids and derivatives 0.951 Alpha amino acids and derivatives 0.947 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 287.960 53 0.881 731119721524425592 731117534756860714 39 +2 C6H6NO4PS [M + Na]+ C6H6NNaO4PS+ Fatty acids 0.149 Nicotinic acid alkaloids 0.162 Pyridine alkaloids 0.163 Organic acids and derivatives 0.691 Carboxylic acids and derivatives 0.526 Carboxylic acids and derivatives 0.526 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 241.965 53 0.881 731122561525423232 731117534912049970 41 +1 C7H6ClNO6 [M + Na]+ C7H6ClNNaO6+ Polyketides 0.549 Phenolic acids (C6-C1) 0.060 Halogenated fatty acids 0.156 Organohalogen compounds 0.997 Organochlorides 0.995 Organochlorides 0.995 Organic compounds; Organic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Organochlorides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 257.977 53 0.881 731118251232119119 731117535054656314 43 +1 C12H4O8 [M + K]+ C12H4KO8+ Polyketides 0.578 Naphthalenes 0.529 Naphthoquinones 0.520 Benzenoids 0.984 Benzenoids 0.984 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acids; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 314.954 53 0.882 731122551970798694 731117535260177222 46 +2 C13H8O9S2 [M + K]+ C13H8KO9S2+ Shikimates and Phenylpropanoids 0.810 Phenolic acids (C6-C1) 0.760 Simple phenolic acids 0.418 Benzenoids 0.946 Phenols 0.533 Phenols 0.533 Organic compounds; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acids; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 410.924 53 0.883 731127087049446145 731117535776076646 54 +1 C6H11N3O7S2 [M + K]+ C6H11KN3O7S2+ Amino acids and Peptides 0.958 Small peptides 0.724 Aminoacids 0.446 Organic acids and derivatives 0.979 Carboxylic acids and derivatives 0.814 Carboxylic acids 0.800 Carboxylic acids 0.800 Organic compounds; Organosulfur compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 339.968 53 0.883 731118256231729549 731117535956431730 57 +1 C4H6N2O2S2 [M + K]+ C4H6KN2O2S2+ Fatty acids 0.279 Histidine alkaloids 0.175 Imidazole alkaloids 0.177 Organoheterocyclic compounds 0.923 Azoles 0.429 Thiadiazoles 0.645 Thiadiazoles 0.645 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Thiadiazoles; Organonitrogen compounds; Organooxygen compounds; Sulfenyl compounds; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 216.951 53 0.884 731119704017400464 731117536220672898 61 +1 C8H10Cl2N2O4S2 [M + Na]+ C8H10Cl2N2NaO4S2+ Alkaloids 0.325 Oligopeptides 0.097 Phenylalanine-derived alkaloids 0.008 Benzenoids 0.920 Benzene and substituted derivatives 0.680 Benzenesulfonamides 0.792 Benzenesulfonamides 0.792 Organic compounds; Organosulfur compounds; Benzenesulfonamides; Halobenzenes; Organic acids and derivatives; Organohalogen compounds; Organosulfonic acids and derivatives; Organonitrogen compounds; Aryl chlorides; Chlorobenzenes; Sulfonyls; Organochlorides; Organosulfonamides; Benzene and substituted derivatives; Benzenoids; Dichlorobenzenes; Aryl halides; Aminosulfonyl compounds; Organic oxides; Hydrocarbon derivatives; Benzenesulfonyl compounds; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 354.934 53 0.884 731124965016816561 731117536291976070 62 +1 C5H9N3O7 [M + K]+ C5H9KN3O7+ Amino acids and Peptides 0.740 Small peptides 0.737 Aminoacids 0.290 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.985 Amino acids, peptides, and analogues 0.909 Amino acids and derivatives 0.906 Alpha amino acids and derivatives 0.898 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 262.008 53 0.885 731118259591367157 731117536564605846 66 +2 C4H7NO4S [M + K]+ C4H7KNO4S+ Amino acids and Peptides 0.995 Small peptides 0.996 Aminoacids 0.997 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.972 Amino acids, peptides, and analogues 0.865 Amino acids and derivatives 0.864 Alpha amino acids 0.575 Organic compounds; Organosulfur compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Alpha amino acids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 203.972 53 0.887 731118265299814990 731117536828847018 71 +4 C3H6NO6P3 [M + Na]+ C3H6NNaO6P3+ Fatty acids 0.136 Fatty Acids and Conjugates 0.065 Aminoacids 0.031 Organic acids and derivatives 0.982 Organic phosphonic acids and derivatives 0.846 Organic phosphonic acids 0.870 Organic phosphonic acids 0.870 Organic compounds; Organic acids and derivatives; Organooxygen compounds; Organophosphorus compounds; Organic phosphonic acids and derivatives; Organic phosphonic acids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Chemical entities 267.929 53 0.889 731118248585513209 731117536984036278 74 +1 C3H6N2O4S [M + K]+ C3H6KN2O4S+ Amino acids and Peptides 0.905 Small peptides 0.809 Aminoacids 0.782 Organic acids and derivatives 0.988 Carboxylic acids and derivatives 0.890 Carboxylic acids 0.816 Carboxylic acids 0.816 Organic compounds; Organosulfur compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 204.968 54 0.892 731118302834642212 731117537088893886 76 +1 C7H5NO4S [M + Na]+ C7H5NNaO4S+ Amino acids and Peptides 0.685 β-lactams 0.192 Cephalosporins 0.041 Organic acids and derivatives 0.996 Carboxylic acids and derivatives 0.993 Carboxylic acids 0.874 Carboxylic acids 0.874 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 221.983 54 0.895 731118279761775545 731117537193751494 78 +1 C11H20N2O3 [M + H]+ C11H21N2O3+ Amino acids and Peptides 0.951 Small peptides 0.965 Aminoacids 0.690 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.932 Amino acids and derivatives 0.931 Alpha amino acids and derivatives 0.916 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Branched fatty acids; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Methyl-branched fatty acids; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 229.155 55 0.921 731118266541329001 731117537353135058 81 +2 C11H23N3O3 [M + H]+ C11H24N3O3+ Amino acids and Peptides 0.631 Small peptides 0.862 Polyamines 0.290 Organic acids and derivatives 0.994 Carboxylic acids and derivatives 0.991 Amino acids, peptides, and analogues 0.935 Amino acids and derivatives 0.934 Alpha amino acids and derivatives 0.761 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Primary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 246.182 56 0.931 731118251601217886 731117537407661014 82 +3 C14H19N3O2 [M + Na]+ C14H19N3NaO2+ Alkaloids 0.809 Tryptophan alkaloids 0.606 Dipeptides 0.201 Organic acids and derivatives 0.883 Carboxylic acids and derivatives 0.822 Amino acids, peptides, and analogues 0.692 Amino acids and derivatives 0.689 Amino acids and derivatives 0.689 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 284.138 56 0.936 731118257376774583 731117537571238882 85 +2 C11H5NOS2 [M + H]+ C11H6NOS2+ Shikimates and Phenylpropanoids 0.377 Tropolones 0.197 Quinazoline alkaloids 0.090 Benzenoids 0.899 Benzenoids 0.899 Organic compounds; Organoheterocyclic compounds; Organonitrogen compounds; Organooxygen compounds; Benzenoids; Organic oxides; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 231.989 56 0.939 731118265912183384 731117537780954090 87 +2 C5H13ClN4O3 [M + H]+ C5H14ClN4O3+ Alkaloids 0.155 Small peptides 0.179 Halogenated fatty acids 0.631 Organohalogen compounds 0.757 Alkyl halides 0.698 Alkyl chlorides 0.657 Alkyl chlorides 0.657 Organic compounds; Organic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Alkyl chlorides; Organochlorides; Carbonyl compounds; Alkyl halides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 213.075 56 0.940 731118409395130851 731117537835480046 88 +1 C5H13ClN4O3 [M + K]+ C5H13ClKN4O3+ Alkaloids 0.432 Small peptides 0.111 Aminoacids 0.075 Organic acids and derivatives 0.798 Organic carbonic acids and derivatives 0.586 Ureas 0.423 Nitrosoureas 0.899 Nitrosoureas 0.899 Organic compounds; Hydrazines and derivatives; Semicarbazides; Organic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Organic carbonic acids and derivatives; Alkyl chlorides; Nitrosoureas; Organochlorides; Carbonyl compounds; Alkyl halides; Organic oxides; Nitrosamides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Organic nitroso compounds; Organic N-nitroso compounds; Chemical entities 251.031 57 0.942 731118282311912407 731117537890006002 89 +2 C10H8BrCl2FN2O2 [M + Na]+ C10H8BrCl2FN2NaO2+ Alkaloids 0.390 Proline alkaloids 0.277 Pyrrole alkaloids 0.273 Organoheterocyclic compounds 0.810 Pyridines and derivatives 0.585 Halopyridines 0.933 Polyhalopyridines 0.965 Polyhalopyridines 0.965 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Pyridines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl bromides; Aryl chlorides; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Organobromides; Organochlorides; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Aryl halides; Organic oxides; Halopyridines; Polyhalopyridines; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; 2-halopyridines; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 378.901 57 0.945 731118620238600359 731117538041000958 92 +5 C10H12BrIN2O3S [M + H]+ C10H13BrIN2O3S+ Alkaloids 0.262 Histidine alkaloids 0.092 Imidazole alkaloids 0.094 Benzenoids 0.978 Benzene and substituted derivatives 0.942 Benzenesulfonamides 0.898 Benzenesulfonamides 0.898 Organic compounds; Organosulfur compounds; Benzenesulfonamides; Halobenzenes; Organic acids and derivatives; Organohalogen compounds; Organosulfonic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Aryl bromides; Aryl iodides; Iodobenzenes; Sulfonyls; Organobromides; Organoiodides; Benzene and substituted derivatives; Benzenoids; Aryl halides; Aminosulfonyl compounds; Organic oxides; Hydrocarbon derivatives; Benzenesulfonyl compounds; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 446.888 57 0.946 731118258664425963 731117538145858566 94 +1 C4H6Cl2O4S [M + K]+ C4H6Cl2KO4S+ Fatty acids 0.967 Fatty Acids and Conjugates 0.920 Halogenated fatty acids 0.959 Organosulfur compounds 0.896 Sulfonyls 0.616 Sulfonyls 0.616 Organic compounds; Organosulfur compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organooxygen compounds; Alkyl chlorides; Sulfonyls; Carboxylic acids; Organochlorides; Carbonyl compounds; Alkyl halides; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 258.899 57 0.948 731118263936666162 731117538779198506 103 +5 C20H15NO2 [M + Na]+ C20H15NNaO2+ Alkaloids 0.844 Tryptophan alkaloids 0.704 Carbazole alkaloids 0.765 Benzenoids 0.986 Benzene and substituted derivatives 0.564 Benzene and substituted derivatives 0.564 Organic compounds; Organoheterocyclic compounds; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 324.100 57 0.951 731118263420766761 731117539370595418 116 +1 C6H5Cl5 [M + Na]+ C6H5Cl5Na+ Fatty acids 0.729 Fatty acyls 0.384 Halogenated fatty acids 0.624 Organohalogen compounds 0.990 Alkyl halides 0.721 Alkyl chlorides 0.746 Alkyl chlorides 0.746 Organic compounds; Organohalogen compounds; Alkyl chlorides; Organochlorides; Alkyl halides; Hydrocarbon derivatives; Chemical entities 274.874 57 0.952 731118267279526524 731117539416732766 117 +1 C9H7I3N2O3 [M + K]+ C9H7I3KN2O3+ Carbohydrates 0.559 Nucleosides 0.198 Pyrrole alkaloids 0.094 Benzenoids 0.251 Benzene and substituted derivatives 0.185 Halobenzenes 0.293 Iodobenzenes 0.647 Iodobenzenes 0.647 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Alkyl iodides; Aryl iodides; Iodobenzenes; Monocarboxylic acids and derivatives; Organoiodides; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 610.720 57 0.953 731118268718172842 731117539907466374 127 +1 C17H32N4O4 [M + H]+ C17H33N4O4+ Amino acids and Peptides 0.842 Small peptides 0.357 Cyclic peptides 0.345 Organic acids and derivatives 0.994 Carboxylic acids and derivatives 0.984 Amino acids, peptides, and analogues 0.937 Peptides 0.584 Peptides 0.584 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; Amines; Primary amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 357.250 57 0.954 731118272421743335 731117540490474678 139 +1 C9H15N3O2 [M + K]+ C9H15KN3O2+ Amino acids and Peptides 0.987 Small peptides 0.986 Aminoacids 0.733 Organic acids and derivatives 0.985 Carboxylic acids and derivatives 0.980 Amino acids, peptides, and analogues 0.943 Amino acids and derivatives 0.942 Alpha amino acids and derivatives 0.848 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Amines; Primary amines; Methyl esters; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 236.080 57 0.954 731118272539183858 731117540532417722 140 +1 C11H23NO6 [M + H]+ C11H24NO6+ Amino acids and Peptides 0.995 Amino acid glycosides 0.997 Cyanogenic glycosides 0.996 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.998 Glycosyl compounds 0.938 Cyanogenic glycosides 0.757 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Monoalkylamines; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Amines; Primary amines; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 266.160 58 0.960 731118273101220617 731117540607915198 141 +1 C12H22O11 [M + Na]+ C12H22NaO11+ Carbohydrates 1.000 Saccharides 1.000 Disaccharides 0.998 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 1.000 Glycosyl compounds 0.989 C-glycosyl compounds 0.508 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Polyols; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 365.106 59 0.977 731118274896382774 731117540649858242 142 +1 C12H21N3O6 [M - H2O + H]+ C12H20N3O5+ Amino acids and Peptides 0.996 Small peptides 0.988 Tripeptides 0.700 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.986 Peptides 0.946 Oligopeptides 0.581 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Dicarboxylic acids and derivatives; Amino acids and derivatives; Peptides; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; N-acyl-alpha amino acids; Amines; Primary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Oligopeptides; Chemical entities 286.140 59 0.983 731118275085126466 731117540691801286 143 +1 C37H34N2O10 [M + K]+ C37H34KN2O10+ Alkaloids 0.975 Tryptophan alkaloids 0.916 Carboline alkaloids 0.114 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.994 Monosaccharides 0.979 Hexoses 0.795 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrroles; Alcohols and polyols; Indoles and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acids; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Indoles; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; 3-alkylindoles; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 705.186 59 0.983 731118287328300111 731117540754715850 144 +1 C12H21N3O6 [M + H]+ C12H22N3O6+ Amino acids and Peptides 0.990 Small peptides 0.962 Dipeptides 0.324 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.991 Peptides 0.659 Peptides 0.659 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Peptides; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; Amines; Primary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 304.151 59 0.986 731118291958811809 731117540863767762 146 +1 C11H21NO6 [M + H]+ C11H22NO6+ Amino acids and Peptides 0.981 Amino acid glycosides 0.996 Cyanogenic glycosides 0.995 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.998 Glycosyl compounds 0.966 Cyanogenic glycosides 0.686 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 264.144 59 0.987 731118276964174722 731117540914099414 147 +1 C24H42O21 [M + Na]+ C24H42NaO21+ Carbohydrates 1.000 Saccharides 1.000 Polysaccharides 0.984 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 1.000 Oligosaccharides 0.989 Oligosaccharides 0.989 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Oligosaccharides; Ethers; Primary alcohols; Organooxygen compounds; Hemiacetals; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Polyols; Tetrahydrofurans; Oxacyclic compounds; Hydrocarbon derivatives; Ketals; Organic oxygen compounds; Chemical entities 689.212 59 0.987 731118292478905515 731117540960236762 148 +1 C33H50O22 [M + H]+ C33H51O22+ Carbohydrates 0.667 Saccharides 0.848 Polysaccharides 0.730 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.998 Oligosaccharides 0.762 Oligosaccharides 0.762 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Oligosaccharides; Ethers; Primary alcohols; Organooxygen compounds; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 799.284 59 0.991 731118293544258765 731117541128008930 150 +1 C11H20O9 [M + K]+ C11H20KO9+ Carbohydrates 0.986 Saccharides 0.989 Disaccharides 0.971 Lipids and lipid-like molecules 0.508 Fatty Acyls 0.557 Fatty acyl glycosides 0.567 Fatty acyl glycosides of mono- and disaccharides 0.592 Fatty acyl glycosides of mono- and disaccharides 0.592 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Monosaccharides; Disaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 335.075 60 0.994 731118591759275817 731117541174146278 152 +2 C14H19FN4O3S [M + K]+ C14H19FKN4O3S+ Alkaloids 0.631 Histidine alkaloids 0.020 Cyclamides 0.034 Benzenoids 0.836 Benzene and substituted derivatives 0.760 Benzenesulfonyl compounds 0.577 Benzenesulfonyl compounds 0.577 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Halobenzenes; Organic acids and derivatives; Organohalogen compounds; Organosulfonic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Aryl fluorides; Fluorobenzenes; Sulfonyls; Organofluorides; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Benzenesulfonyl compounds; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 381.080 60 0.997 731118285252119573 731117541237060842 153 +1 C11H15NO5 [M + H]+ C11H16NO5+ Amino acids and Peptides 0.690 Amino acid glycosides 0.910 Cyanogenic glycosides 0.925 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.998 Monosaccharides 0.993 Hexoses 0.944 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 242.103 60 0.997 731118276465052521 731117541287392494 154 +1 C8H18N4O2 [M + H]+ C8H19N4O2+ Amino acids and Peptides 1.000 Small peptides 1.000 Aminoacids 1.000 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 1.000 Amino acids and derivatives 1.000 Arginine and derivatives 0.519 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Guanidines; Monoalkylamines; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Alpha amino acids; Amines; Primary amines; Carboximidamides; Organic 1,3-dipolar compounds; Propargyl-type 1,3-dipolar organic compounds; Fatty Acyls; Organic oxides; L-alpha-amino acids; Hydrocarbon derivatives; Amino acids; Arginine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 203.151 60 0.997 731118276561521524 731117541346112754 155 +1 C12H21NO8 [M + H]+ C12H22NO8+ Amino acids and Peptides 0.969 Amino acid glycosides 0.985 Cyanogenic glycosides 0.989 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.998 Glycosyl compounds 0.961 Cyanogenic glycosides 0.593 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Monocarboxylic acids and derivatives; Carboxylic acids; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 308.135 60 0.998 731118278943886254 731117541396444406 156 +2 C10H18N2O8 [M - H2O + H]+ C10H17N2O7+ Carbohydrates 0.975 Aminosugars and aminoglycosides 0.930 Aminosugars 0.961 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.997 Amino acids, peptides, and analogues 0.966 Amino acids and derivatives 0.965 Glycosyl-amino acids 0.837 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Hydroxy fatty acids; Amino acids and derivatives; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; Carboxylic acids; Monosaccharides; Secondary alcohols; Secondary carboxylic acid amides; Glycosyl-amino acids; Carbonyl compounds; 1,3-aminoalcohols; Polyols; Alpha amino acids; Amines; Primary amines; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 277.104 60 0.999 731118305229589820 731117541438387450 157 +1 C28H27NO8 [M + K]+ C28H27KNO8+ Alkaloids 0.565 Tryptophan alkaloids 0.263 Anthraquinones and anthrones 0.118 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.996 Glycosyl compounds 0.968 Phenolic glycosides 0.563 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 544.137 60 0.999 731118313941159416 731117541551633662 158 +1 C12H17NO6 [M + H]+ C12H18NO6+ Amino acids and Peptides 0.945 Amino acid glycosides 0.979 Cyanogenic glycosides 0.977 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.995 Monosaccharides 0.949 Hexoses 0.884 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 272.113 60 1.001 731118278205688739 731117541597771010 160 +2 C8H14N2O5S [M - H2O + H]+ C8H13N2O4S+ Amino acids and Peptides 0.977 Small peptides 0.974 Dipeptides 0.441 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.998 Peptides 0.868 Gamma-glutamyl amino acids 0.607 Organic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Dicarboxylic acids and derivatives; Amino acids and derivatives; Peptides; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; N-acyl-alpha amino acids; Alpha amino acids; Amines; Primary amines; Gamma-glutamyl amino acids; Sulfenyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Cysteine and derivatives; Glutamine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Dipeptides; Chemical entities 233.059 60 1.001 731118281854733253 731117541639714054 161 +1 C10H18N2O8 [M + H]+ C10H19N2O8+ Carbohydrates 0.968 Aminosugars and aminoglycosides 0.913 Aminosugars 0.925 Organic acids and derivatives 0.994 Carboxylic acids and derivatives 0.988 Amino acids, peptides, and analogues 0.905 Amino acids and derivatives 0.902 Glycosyl-amino acids 0.672 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hydroxy fatty acids; Amino acids and derivatives; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Monosaccharides; Secondary alcohols; Secondary carboxylic acid amides; Glycosyl-amino acids; Carbonyl compounds; 1,3-aminoalcohols; Oxanes; Polyols; Alpha amino acids; Amines; Primary amines; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 295.114 60 1.001 731118321352494714 731117541694240010 162 +1 C11H18ClN3O2 [M + H]+ C11H19ClN3O2+ Amino acids and Peptides 0.445 Small peptides 0.360 Aminoacids 0.099 Organic acids and derivatives 0.818 Carboxylic acids and derivatives 0.742 Amino acids, peptides, and analogues 0.649 Amino acids and derivatives 0.649 Amino acids and derivatives 0.649 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Alkyl chlorides; Organochlorides; Carbonyl compounds; Amines; Alkyl halides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 260.115 60 1.002 731118283108830188 731117541740377358 163 +1 C8H20NO6P [M]+ C8H21NO6P+ Fatty acids 0.990 Glycerophospholipids 0.960 Glycerophosphocholines 0.893 Organic nitrogen compounds 0.921 Organonitrogen compounds 0.650 Quaternary ammonium salts 0.970 Cholines 0.899 Phosphocholines 0.854 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Glycerophospholipids; Organic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Phosphocholines; Secondary alcohols; Polyols; Amines; 1,2-diols; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 258.110 60 1.002 731118277496851352 731117541786514706 164 +1 C8H14N2O5S [M + H]+ C8H15N2O5S+ Amino acids and Peptides 0.967 Small peptides 0.977 Dipeptides 0.512 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.999 Peptides 0.885 Gamma-glutamyl amino acids 0.805 Organic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Dicarboxylic acids and derivatives; Amino acids and derivatives; Peptides; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Thioethers; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; N-acyl-alpha amino acids; Alpha amino acids; Amines; Primary amines; Gamma-glutamyl amino acids; Sulfenyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Cysteine and derivatives; Glutamine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Dipeptides; Chemical entities 251.070 60 1.002 731118285872876575 731117541841040662 165 +1 C10H14N2O6 [M + H]+ C10H15N2O6+ Carbohydrates 0.993 Nucleosides 0.920 Pyrimidine nucleosides 0.907 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.919 Glycosyl compounds 0.480 Glycosylamines 0.663 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrimidines and pyrimidine derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Pyrimidones; Organooxygen compounds; Organic carbonic acids and derivatives; Monoalkylamines; Ureas; Carboxylic acid derivatives; Diazines; Pentoses; Monosaccharides; Secondary alcohols; Carbonyl compounds; Hydropyrimidines; Glycosylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 259.093 60 1.002 731118286980172848 731117541887178010 166 +1 C9H15N3O6 [M + H]+ C9H16N3O6+ Amino acids and Peptides 1.000 Small peptides 1.000 Dipeptides 0.999 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 1.000 Peptides 0.997 Dipeptides 0.979 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Dicarboxylic acids and derivatives; Amino acids and derivatives; Peptides; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Primary carboxylic acid amides; Secondary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; N-acyl-alpha amino acids; Amines; Primary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Asparagine and derivatives; Glutamine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Dipeptides; Chemical entities 262.104 60 1.003 731118301345664262 731117541941703966 167 +1 C12H20N2O7 [M + H]+ C12H21N2O7+ Amino acids and Peptides 0.786 Small peptides 0.773 Aminoacids 0.291 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.998 Amino acids, peptides, and analogues 0.974 Amino acids and derivatives 0.974 Alpha amino acids 0.655 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acids; Secondary alcohols; Carbonyl compounds; Alpha amino acids; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 305.135 60 1.004 731118311542017453 731117541992035618 168 +1 C18H32O16 [M + K]+ C18H32KO16+ Carbohydrates 1.000 Saccharides 1.000 Disaccharides 0.983 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 1.000 Oligosaccharides 0.800 Oligosaccharides 0.800 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Oligosaccharides; Ethers; Primary alcohols; Organooxygen compounds; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Polyols; Tetrahydrofurans; Oxacyclic compounds; Hydrocarbon derivatives; Ketals; Organic oxygen compounds; Chemical entities 543.133 60 1.005 731118309801381281 731117542105281834 170 +1 C18H30O15 [M + H]+ C18H31O15+ Carbohydrates 1.000 Saccharides 1.000 Polysaccharides 0.953 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 1.000 Oligosaccharides 0.937 Oligosaccharides 0.937 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Oligosaccharides; Ethers; Primary alcohols; Organooxygen compounds; Hemiacetals; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 487.166 61 1.009 731118305791626572 731117542222722354 172 +1 C10H16N2O9 [M + H]+ C10H17N2O9+ Carbohydrates 0.985 Aminosugars and aminoglycosides 0.931 Aminosugars 0.940 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.998 Amino acids, peptides, and analogues 0.735 Amino acids and derivatives 0.729 Glycosyl-amino acids 0.585 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrans; Alcohols and polyols; Sugar acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Amino acids and derivatives; Monoalkylamines; Hydroxy acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Monosaccharides; Secondary alcohols; Secondary carboxylic acid amides; Glycosyl-amino acids; Carbonyl compounds; Oxanes; Glucuronic acid derivatives; Polyols; Primary amines; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 309.094 61 1.009 731118307435793803 731117542268859702 173 +1 C29H22N4O3 [M + H]+ C29H23N4O3+ Amino acids and Peptides 0.883 Small peptides 0.333 Dipeptides 0.104 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.993 Amino acids and derivatives 0.993 N-acyl-alpha amino acids 0.802 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrroles; Tryptamines and derivatives; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Primary carboxylic acid amides; Secondary carboxylic acid amides; Carbonyl compounds; Substituted pyrroles; Alpha amino acid amides; N-acyl-alpha amino acids; Benzenoids; Indoles; Fatty Acyls; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Amino acids; 3-alkylindoles; Asparagine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 475.178 61 1.011 731118284694277123 731117542327579962 174 +2 C24H31N9O12 [M + H]+ C24H32N9O12+ Carbohydrates 0.980 Nucleosides 0.904 Purine nucleosides 0.760 Organic acids and derivatives 0.853 Carboxylic acids and derivatives 0.729 Amino acids, peptides, and analogues 0.815 Amino acids and derivatives 0.808 Aspartic acid and derivatives 0.528 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Imidazoles; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Nucleosides, nucleotides, and analogues; Organooxygen compounds; Amino acids and derivatives; Azoles; Monoalkylamines; Carboxylic acids; Monosaccharides; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; Glycosylamines; Benzene and substituted derivatives; Substituted imidazoles; N-substituted imidazoles; Benzenoids; Amines; Primary amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Amino acids; Aspartic acid and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 638.215 61 1.011 731118291363220618 731117542377911614 175 +1 C23H41NO20 [M + H]+ C23H42NO20+ Carbohydrates 0.999 Aminosugars and aminoglycosides 0.944 Aminosugars 0.875 Organic acids and derivatives 0.983 Carboxylic acids and derivatives 0.968 Amino acids, peptides, and analogues 0.689 Amino acids and derivatives 0.689 Alpha amino acids and derivatives 0.509 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Sugar acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Hemiacetals; Carboxylic acid derivatives; Carboxylic acids; Acetals; Secondary alcohols; Secondary carboxylic acid amides; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Aminosaccharides; Fatty Acyls; Acetamides; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 652.230 61 1.013 731118293577813207 731117542428243266 176 +1 C18H33NO16 [M + H]+ C18H34NO16+ Carbohydrates 0.993 Saccharides 0.963 Disaccharides 0.684 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 1.000 Disaccharides 0.827 Disaccharides 0.827 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 520.188 61 1.015 731118335663460102 731117542516323658 178 +2 C19H37N5O12 [M + Na]+ C19H37N5NaO12+ Carbohydrates 0.999 Aminosugars and aminoglycosides 0.784 Aminoglycosides 0.448 Organic oxygen compounds 1.000 Organooxygen compounds 0.998 Carbohydrates and carbohydrate conjugates 0.994 Glycosyl compounds 0.941 O-glycosyl compounds 0.889 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Amines; Primary amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 550.235 61 1.016 731118313106492894 731117542558266702 179 +1 C28H44NO9P [M + K]+ C28H44KNO9P+ Fatty acids 0.998 Glycerophospholipids 0.997 Glycerophosphoethanolamines 0.365 Lipids and lipid-like molecules 0.980 Glycerophospholipids 0.978 Glycerophospholipids 0.978 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Monoalkylamines; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Polyols; Amines; Primary amines; Alkyl phosphates; Dialkyl phosphates; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 608.241 61 1.016 731118333935406831 731117542650541398 181 +3 C21H27N7O6S [M + Na]+ C21H27N7NaO6S+ Carbohydrates 0.444 Oligopeptides 0.557 Cyclamides 0.670 Organic oxygen compounds 0.999 Organooxygen compounds 0.988 Carbohydrates and carbohydrate conjugates 0.555 Glycosyl compounds 0.639 Glycosyl compounds 0.639 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Carbohydrates and carbohydrate conjugates; Pyrimidines and pyrimidine derivatives; Alcohols and polyols; Purines and purine derivatives; Organic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Azoles; Diazines; Secondary alcohols; Glycosyl compounds; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 528.162 61 1.016 731118358509834212 731117542608598354 180 +1 C18H32O16 [M + H]+ C18H33O16+ Carbohydrates 1.000 Saccharides 1.000 Polysaccharides 0.967 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 1.000 Oligosaccharides 0.966 Oligosaccharides 0.966 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Oligosaccharides; Ethers; Primary alcohols; Organooxygen compounds; Hemiacetals; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Oxacyclic compounds; Hydrocarbon derivatives; Ketals; Organic oxygen compounds; Chemical entities 505.177 61 1.016 731118290042014835 731117542705067354 182 +1 C10H17N3O2S [M + H]+ C10H18N3O2S+ Amino acids and Peptides 0.942 Small peptides 0.760 Aminoacids 0.754 Organic acids and derivatives 0.990 Carboxylic acids and derivatives 0.985 Amino acids, peptides, and analogues 0.879 Amino acids and derivatives 0.879 Alpha amino acids 0.651 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Imidazoles; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Azoles; Monocarboxylic acids and derivatives; Thioethers; Carboxylic acids; Imidazolyl carboxylic acids and derivatives; Carbonyl compounds; Substituted imidazoles; Alpha amino acids; Amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 244.112 61 1.016 731118291723930774 731117542751204702 183 +1 C18H32O16 [M + Na]+ C18H32NaO16+ Carbohydrates 1.000 Saccharides 1.000 Disaccharides 0.991 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 1.000 Oligosaccharides 0.785 Oligosaccharides 0.785 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Oligosaccharides; Ethers; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Polyols; Tetrahydrofurans; Oxacyclic compounds; Hydrocarbon derivatives; Ketals; Organic oxygen compounds; Chemical entities 527.159 61 1.017 731118292692815039 731117542797342050 184 +1 C15H29NO14 [M + H]+ C15H30NO14+ Amino acids and Peptides 0.956 Small peptides 0.504 Cyanogenic glycosides 0.576 Organic acids and derivatives 0.896 Carboxylic acids and derivatives 0.945 Amino acids, peptides, and analogues 0.951 Amino acids and derivatives 0.950 L-alpha-amino acids 0.579 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Amino acids and derivatives; Monoalkylamines; Monocarboxylic acids and derivatives; Carboxylic acids; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Alpha amino acids; Amines; Primary amines; Organic oxides; Oxacyclic compounds; L-alpha-amino acids; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 448.167 61 1.019 731118338037436181 731117542843479398 185 +1 C18H21N3O3 [M + H]+ C18H22N3O3+ Alkaloids 0.991 Tyrosine alkaloids 0.296 Terpenoid alkaloids 0.371 Benzenoids 0.804 Phenols 0.539 Phenols 0.539 Organic compounds; Organoheterocyclic compounds; Phenols; Organonitrogen compounds; Organooxygen compounds; Monoalkylamines; Dialkylamines; Benzenoids; Amines; Primary amines; Secondary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 328.166 61 1.019 731118314020851198 731117542889616746 186 +1 C24H43NO19 [M + H]+ C24H44NO19+ Carbohydrates 1.000 Saccharides 0.999 Polysaccharides 0.999 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.999 Aminosaccharides 0.979 Aminocyclitol glycosides 0.931 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Oligosaccharides; Ethers; Organonitrogen compounds; Aminoglycosides; Primary alcohols; Organooxygen compounds; Hemiacetals; Acetals; Secondary alcohols; Aminocyclitol glycosides; 1,2-aminoalcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Dialkylamines; Polyols; Amines; Secondary amines; Alkanolamines; Aminosaccharides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 650.252 61 1.020 731118338846936877 731117542931559790 187 +1 C20H36O18 [M + K]+ C20H36KO18+ Carbohydrates 1.000 Saccharides 1.000 Polysaccharides 0.987 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 1.000 Oligosaccharides 0.978 Oligosaccharides 0.978 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Oligosaccharides; Ethers; Primary alcohols; Organooxygen compounds; Hemiacetals; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Oxacyclic compounds; Hydrocarbon derivatives; Ketals; Organic oxygen compounds; Chemical entities 603.154 61 1.021 731118297805671653 731117542973502834 188 +1 C16H21NO9 [M + H]+ C16H22NO9+ Amino acids and Peptides 0.862 Amino acid glycosides 0.975 Cyanogenic glycosides 0.980 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.997 Monosaccharides 0.922 Hexoses 0.826 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 372.130 61 1.022 731118305971981668 731117543015445878 189 +1 C14H24O12 [M + K]+ C14H24KO12+ Carbohydrates 0.999 Saccharides 0.999 Disaccharides 0.980 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 1.000 Disaccharides 0.608 Disaccharides 0.608 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 423.091 61 1.023 731118302780116241 731117543116109182 191 +1 C12H17N5O6 [M + H]+ C12H18N5O6+ Carbohydrates 0.995 Nucleosides 0.968 Purine nucleosides 0.963 Nucleosides, nucleotides, and analogues 0.841 Purine nucleosides 0.779 Purine nucleosides 0.779 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrimidines and pyrimidine derivatives; Imidazoles; Alcohols and polyols; Purines and purine derivatives; Hypoxanthines; Organic acids and derivatives; Organonitrogen compounds; Primary alcohols; Nucleosides, nucleotides, and analogues; Pyrimidones; Organooxygen compounds; Azoles; Purine nucleosides; Purinones; Aminopyrimidines and derivatives; Diazines; 6-oxopurines; Monosaccharides; Secondary alcohols; Imidazopyrimidines; Oxanes; Glycosyl compounds; Glycosylamines; Polyols; Substituted imidazoles; N-substituted imidazoles; Amines; Primary amines; Vinylogous amides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 328.126 61 1.023 731118312229883346 731117543074166138 190 +3 C17H29F2N3O5 [M + K]+ C17H29F2KN3O5+ Amino acids and Peptides 0.425 Small peptides 0.780 Tripeptides 0.225 Organic acids and derivatives 0.996 Carboxylic acids and derivatives 0.989 Amino acids, peptides, and analogues 0.901 Amino acids and derivatives 0.897 N-acyl-alpha amino acids and derivatives 0.676 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Organofluorides; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 432.172 61 1.023 731118316952669755 731117543229355398 193 +1 C22H19F6N3O5 [M + K]+ C22H19F6KN3O5+ Alkaloids 0.438 Anthranilic acid alkaloids 0.060 Quinazoline alkaloids 0.016 Benzenoids 0.966 Benzene and substituted derivatives 0.818 Benzene and substituted derivatives 0.818 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Alkyl fluorides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Alkyl halides; Vinylogous amides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 558.089 61 1.023 731119379885779910 731117543183218050 192 +1 C18H31F2N3O5 [M + K]+ C18H31F2KN3O5+ Carbohydrates 0.865 Nucleosides 0.521 Pyrimidine nucleosides 0.770 Organoheterocyclic compounds 0.832 Diazines 0.626 Pyrimidines and pyrimidine derivatives 0.699 Pyrimidones 0.575 Pyrimidones 0.575 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Pyrimidones; Organooxygen compounds; Alkyl fluorides; Carboxylic acid derivatives; Diazines; Organofluorides; Secondary alcohols; Carbonyl compounds; Hydropyrimidines; Amines; Fluorohydrins; Alkyl halides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 446.188 61 1.023 731119384319159261 731117543325824398 195 +1 C28H30N2O8 [M + H]+ C28H31N2O8+ Alkaloids 0.672 Tryptophan alkaloids 0.491 Simple indole alkaloids 0.152 Organic oxygen compounds 0.999 Organooxygen compounds 0.998 Carbohydrates and carbohydrate conjugates 0.981 Monosaccharides 0.948 Hexoses 0.746 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Indoles and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Indoles; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 523.207 61 1.024 731118300666187003 731117543367767442 196 +1 C13H23NO8 [M + H]+ C13H24NO8+ Amino acids and Peptides 0.992 Amino acid glycosides 0.999 Cyanogenic glycosides 0.999 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.998 Glycosyl compounds 0.982 Cyanogenic glycosides 0.860 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 322.150 61 1.025 731118316252220959 731117543518762398 199 +1 C13H21N3O6Si [M + K]+ C13H21KN3O6Si+ Amino acids and Peptides 0.627 Small peptides 0.729 Dipeptides 0.224 Organic acids and derivatives 0.921 Carboxylic acids and derivatives 0.834 Amino acids, peptides, and analogues 0.709 Amino acids and derivatives 0.706 Alpha amino acids and derivatives 0.591 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 382.084 62 1.026 731118323252514442 731117543560705442 200 +1 C18H32O16 [M + H3N + H]+ C18H36NO16+ Carbohydrates 1.000 Saccharides 1.000 Polysaccharides 0.966 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 1.000 Oligosaccharides 0.968 Oligosaccharides 0.968 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Oligosaccharides; Ethers; Primary alcohols; Organooxygen compounds; Hemiacetals; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Polyols; Oxacyclic compounds; Hydrocarbon derivatives; Ketals; Organic oxygen compounds; Chemical entities 522.204 62 1.026 731118316340301357 731117543623620006 201 +1 C14H26O13 [M + K]+ C14H26KO13+ Carbohydrates 1.000 Saccharides 1.000 Disaccharides 0.995 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 1.000 Oligosaccharides 0.590 Oligosaccharides 0.590 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Oligosaccharides; Ethers; Primary alcohols; Organooxygen compounds; Hemiacetals; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 441.101 62 1.027 731118312007585220 731117543820752310 205 +1 C11H14N2O5 [M + H]+ C11H15N2O5+ Carbohydrates 0.923 Nucleosides 0.910 Pyridine alkaloids 0.875 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.999 Glycosyl compounds 0.995 Glycosylamines 0.994 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyridines and derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Nucleosides, nucleotides, and analogues; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Pyridinecarboxylic acids and derivatives; Pyridinecarboxamides; Pentoses; Monosaccharides; Secondary alcohols; Primary carboxylic acid amides; Pyridinium derivatives; Glycosyl compounds; Glycosylamines; Nicotinamides; Tetrahydrofurans; Vinylogous amides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 255.098 62 1.029 731118326586986178 731117543921415614 207 +1 C7H8N4O2 [M + Na]+ C7H8N4NaO2+ Alkaloids 0.433 Pseudoalkaloids (transamidation) 0.587 Purine alkaloids 0.801 Organoheterocyclic compounds 0.984 Azoles 0.714 Azoles 0.714 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 203.053 62 1.029 731118316977835588 731117543984330178 208 +1 C8H16O8 [M + K]+ C8H16KO8+ Carbohydrates 0.987 Saccharides 0.987 Disaccharides 0.777 Lipids and lipid-like molecules 0.396 Fatty Acyls 0.449 Fatty acyl glycosides 0.491 Fatty acyl glycosides of mono- and disaccharides 0.503 Fatty acyl glycosides of mono- and disaccharides 0.503 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty acyl glycosides of mono- and disaccharides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 279.048 62 1.031 731118315409165846 731117544026273222 209 +1 C12H22O11 [M + H]+ C12H23O11+ Carbohydrates 0.999 Saccharides 0.999 Disaccharides 0.997 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 1.000 Disaccharides 0.778 Disaccharides 0.778 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 343.124 62 1.032 731118314125708809 731117544101770698 210 +1 C8H13NO5 [M + H]+ C8H14NO5+ Carbohydrates 0.712 Aminosugars and aminoglycosides 0.727 Aminosugars 0.805 Organic acids and derivatives 0.976 Carboxylic acids and derivatives 0.971 Amino acids, peptides, and analogues 0.726 Amino acids and derivatives 0.724 Alpha amino acids and derivatives 0.560 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Secondary alcohols; Carbonyl compounds; Amines; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 204.087 62 1.034 731118317443403346 731117544240182738 212 +1 C9H15NO6 [M + H]+ C9H16NO6+ Amino acids and Peptides 0.579 Small peptides 0.455 Aminoacids 0.591 Organic acids and derivatives 0.990 Carboxylic acids and derivatives 0.992 Amino acids, peptides, and analogues 0.977 Amino acids and derivatives 0.977 Alpha amino acids 0.927 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acids; Secondary alcohols; Carbonyl compounds; Dialkylamines; Alpha amino acids; Amines; Secondary amines; Alkanolamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 234.098 62 1.034 731118341858447171 731117544173073870 211 +1 C12H23NO10 [M + H]+ C12H24NO10+ Amino acids and Peptides 0.975 Amino acid glycosides 0.997 Cyanogenic glycosides 0.997 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.998 Glycosyl compounds 0.961 Cyanogenic glycosides 0.899 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 342.140 62 1.036 731118320085814892 731117544357623258 214 +1 C12H22O11 [M - H2O + H]+ C12H21O10+ Carbohydrates 0.999 Saccharides 1.000 Disaccharides 0.997 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 1.000 Disaccharides 0.767 Disaccharides 0.767 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 325.114 62 1.036 731118326276607672 731117544307291606 213 +1 C12H19N3O6 [M + H]+ C12H20N3O6+ Carbohydrates 0.717 Nucleosides 0.622 Pyrimidine nucleosides 0.816 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.989 Glycosyl compounds 0.962 Glycosylamines 0.701 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrimidines and pyrimidine derivatives; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Diazines; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; Glycosylamines; O-glycosyl compounds; Polyols; Imidolactams; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 302.135 62 1.036 731118360112058361 731117544496035302 217 +1 C8H10O5 [M + K]+ C8H10KO5+ Polyketides 0.443 Cyclic polyketides 0.284 Monosaccharides 0.286 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Alcohols and polyols 0.715 Secondary alcohols 0.548 Secondary alcohols 0.548 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Secondary alcohols; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 225.016 62 1.036 731118319846739549 731117544537978346 218 +1 C8H14O7 [M + K]+ C8H14KO7+ Carbohydrates 0.982 Saccharides 0.985 Disaccharides 0.714 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.996 Monosaccharides 0.842 Hexoses 0.643 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 261.037 62 1.037 731118341166387001 731117544588309998 219 +2 C5H9NO5S [M + K]+ C5H9KNO5S+ Amino acids and Peptides 0.725 Small peptides 0.586 Aminoacids 0.587 Organosulfur compounds 0.856 Sulfonyls 0.651 Sulfonyls 0.651 Organic compounds; Organosulfur compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Monocarboxylic acids and derivatives; Sulfonyls; Carboxylic acids; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 233.983 62 1.037 731118323986517666 731117544634447346 220 +1 C9H9Cl2N3O4 [M + K]+ C9H9Cl2KN3O4+ Carbohydrates 0.780 Nucleosides 0.708 Purine nucleosides 0.495 Organohalogen compounds 0.999 Aryl halides 0.968 Aryl chlorides 0.969 Aryl chlorides 0.969 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Organohalogen compounds; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Azoles; Aryl chlorides; Organic nitro compounds; Organic oxoazanium compounds; Organochlorides; Monosaccharides; Secondary alcohols; Polyols; 1,2-diols; Aryl halides; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Propargyl-type 1,3-dipolar organic compounds; Organic oxides; C-nitro compounds; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 331.960 62 1.039 731118359046705134 731117544860939782 225 +1 C10H15N3O6 [M + H]+ C10H16N3O6+ Amino acids and Peptides 0.997 Small peptides 0.998 Tripeptides 0.801 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.996 Peptides 0.981 Dipeptides 0.554 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; N-acyl-alpha amino acids; Amines; Primary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Dipeptides; Chemical entities 274.104 62 1.039 731118907791696831 731117544949020174 227 +1 C7H13NO7S [M + K]+ C7H13KNO7S+ Amino acids and Peptides 0.998 Amino acid glycosides 0.999 Glucosinolates 0.977 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.992 Monosaccharides 0.983 Hexoses 0.917 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Organic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Organic sulfuric acids and derivatives; Thioacetals; Hexoses; Monosaccharides; Secondary alcohols; Oxanes; Glycosyl compounds; Monothioacetals; Thioglycosides; Polyols; Sulfenyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 294.004 62 1.039 731118371445067855 731117544990963218 228 +2 C9H11N2O5Se [M + Na]+ C9H11N2NaO5Se+ Amino acids and Peptides 0.780 Small peptides 0.717 Aminoacids 0.435 Organic acids and derivatives 0.768 Carboxylic acids and derivatives 0.733 Monocarboxylic acids and derivatives 0.524 Monocarboxylic acids and derivatives 0.524 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Organometallic compounds; Monocarboxylic acids and derivatives; Organometalloid compounds; Carbonyl compounds; Selenoethers; Organoselenium compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 323.978 62 1.040 731118353501835203 731117545037100566 229 +1 C14H19N3O4S [M + H]+ C14H20N3O4S+ Amino acids and Peptides 0.884 Linear polyketides 0.213 Cyclamides 0.313 Organoheterocyclic compounds 0.950 Heteroaromatic compounds 0.685 Heteroaromatic compounds 0.685 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 326.117 62 1.040 731118348921655199 731117545079043610 230 +1 C7H5F3N4O [M + H]+ C7H6F3N4O+ Alkaloids 0.852 Pseudoalkaloids (transamidation) 0.066 Imidazole alkaloids 0.060 Organoheterocyclic compounds 0.986 Diazines 0.545 Pyrimidines and pyrimidine derivatives 0.544 Pyrimidines and pyrimidine derivatives 0.544 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Organic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Alkyl fluorides; Diazines; Organofluorides; Alkyl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 219.048 62 1.040 731118327702671054 731117545167124002 232 +1 C12H18O9 [M - H4O2 + H]+ C12H15O7+ Terpenoids 0.680 Monoterpenoids 0.876 Iridoids monoterpenoids 0.731 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.997 Monosaccharides 0.964 Hexoses 0.860 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Monocarboxylic acids and derivatives; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 271.082 62 1.041 731118342508564304 731117545255204394 234 +1 C14H14N8O3 [M + K]+ C14H14KN8O3+ Alkaloids 0.389 Pseudoalkaloids (transamidation) 0.276 Purine alkaloids 0.393 Benzenoids 0.499 Benzene and substituted derivatives 0.504 Benzene and substituted derivatives 0.504 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Diazines; Benzene and substituted derivatives; Amines; Primary amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 381.080 62 1.041 731118375152832659 731117545297147438 235 +1 C12H22O11 [M + H3N + H]+ C12H26NO11+ Carbohydrates 0.999 Saccharides 1.000 Disaccharides 0.998 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 1.000 Disaccharides 0.827 Disaccharides 0.827 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Tetrahydrofurans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 360.151 63 1.043 731118351987691441 731117545502668346 238 +1 C8H16N2O4 [M + H]+ C8H17N2O4+ Amino acids and Peptides 0.985 Small peptides 0.990 Aminoacids 0.949 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.995 Amino acids and derivatives 0.995 Alpha amino acids 0.936 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Hydroxy fatty acids; Amino acids and derivatives; Monoalkylamines; Amino fatty acids; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Alpha amino acids; Amines; Primary amines; Medium-chain fatty acids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 205.119 63 1.043 731118353837379538 731117545565582910 239 +1 C12H18O9 [M + H]+ C12H19O9+ Carbohydrates 0.528 Saccharides 0.567 Disaccharides 0.331 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.994 Monosaccharides 0.870 Hexoses 0.682 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 307.103 63 1.044 731118362385371172 731117545703994950 241 +1 C12H18O9 [M - H2O + H]+ C12H17O8+ Carbohydrates 0.961 Saccharides 0.975 Disaccharides 0.831 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.996 Monosaccharides 0.850 Hexoses 0.654 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Monocarboxylic acids and derivatives; Carboxylic acids; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 289.092 63 1.044 731118372682387548 731117545779492426 242 +1 C12H22O11 [M + Na]+ C12H22NaO11+ Carbohydrates 0.999 Saccharides 0.999 Disaccharides 0.998 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.999 Disaccharides 0.817 Disaccharides 0.817 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 365.106 63 1.044 731118348661608340 731117545888544338 244 +1 C13H27N5O7 [M + Na]+ C13H27N5NaO7+ Carbohydrates 0.999 Nucleosides 0.992 Purine nucleosides 0.874 Nucleosides, nucleotides, and analogues 0.866 Imidazole ribonucleosides and ribonucleotides 0.584 Imidazole ribonucleosides and ribonucleotides 0.584 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Imidazoles; Alcohols and polyols; Purines and purine derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Nucleosides, nucleotides, and analogues; Organooxygen compounds; Azoles; Pentoses; Monosaccharides; Secondary alcohols; Imidazopyrimidines; Imidazole ribonucleosides and ribonucleotides; Glycosyl compounds; Glycosylamines; Substituted imidazoles; N-substituted imidazoles; Amines; Primary amines; Tetrahydrofurans; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 388.182 63 1.044 731118369532465220 731117545972430422 245 +2 C7H9O3PS2 [M + K]+ C7H9KO3PS2+ Terpenoids 0.079 Monoterpenoids 0.361 Monocyclic monoterpenoids 0.010 Organic acids and derivatives 0.606 Organic dithiophosphoric acids and derivatives 0.867 Dithiophosphate S-esters 0.841 Dithiophosphate S-esters 0.841 Organic compounds; Organosulfur compounds; Organic acids and derivatives; Organooxygen compounds; Organophosphorus compounds; Organothiophosphorus compounds; Sulfenyl compounds; Organic dithiophosphoric acids and derivatives; Dithiophosphate S-esters; Hydrocarbon derivatives; Dithiophosphate O-esters; Organic oxygen compounds; Chemical entities 274.936 63 1.045 731118383017152711 731117546022762074 246 +1 C14H24F2N2O5 [M + Na]+ C14H24F2N2NaO5+ Carbohydrates 0.985 Nucleosides 0.444 Pyrimidine nucleosides 0.599 Organic oxygen compounds 1.000 Organooxygen compounds 0.995 Carbohydrates and carbohydrate conjugates 0.768 Glycosyl compounds 0.586 Glycosyl compounds 0.586 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Organohalogen compounds; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Alkyl fluorides; Organofluorides; Secondary alcohols; Oxanes; Glycosyl compounds; Polyols; Alkyl halides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 361.154 63 1.046 731118345998225264 731117546194728550 249 +1 C8H17N2O4P [M + Na]+ C8H17N2NaO4P+ Carbohydrates 0.585 Nucleosides 0.800 Purine nucleotides 0.060 Organic acids and derivatives 0.960 Organic phosphoric acids and derivatives 0.947 Phosphate esters 0.726 Phosphate esters 0.726 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Organic phosphoric acids and derivatives; Phosphate esters; Diazines; Amines; Primary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 259.081 63 1.046 731118390583677199 731117546148591202 248 +1 C17H23NO11 [M + H]+ C17H24NO11+ Amino acids and Peptides 0.909 Amino acid glycosides 0.990 Cyanogenic glycosides 0.991 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.997 Glycosyl compounds 0.981 Cyanogenic glycosides 0.587 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Organic nitro compounds; Organic oxoazanium compounds; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Cyanogenic glycosides; Benzenoids; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Organic oxides; C-nitro compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 418.135 63 1.047 731118399513350501 731117546240865898 250 +1 C12H15N3O8 [M + H]+ C12H16N3O8+ Amino acids and Peptides 0.844 Small peptides 0.950 Aminoacids 0.721 Organic acids and derivatives 0.988 Carboxylic acids and derivatives 0.979 Amino acids, peptides, and analogues 0.890 Amino acids and derivatives 0.888 Histidine and derivatives 0.620 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Imidazoles; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Azoles; Monocarboxylic acids and derivatives; Organic nitro compounds; Carboxylic acids; Imidazolyl carboxylic acids and derivatives; Organic oxoazanium compounds; Carbonyl compounds; Substituted imidazoles; N-substituted imidazoles; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Propargyl-type 1,3-dipolar organic compounds; Organic oxides; C-nitro compounds; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Histidine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Nitroaromatic compounds; Organic nitrogen compounds; Chemical entities 330.094 63 1.050 731118410045247983 731117546375083638 253 +1 C11H18N8O2 [M + Na]+ C11H18N8NaO2+ Amino acids and Peptides 0.616 Small peptides 0.236 Purine alkaloids 0.130 Organoheterocyclic compounds 0.906 Heteroaromatic compounds 0.929 Heteroaromatic compounds 0.929 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Guanidines; Amines; Primary amines; Carboximidamides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 317.143 63 1.050 731118360598597636 731117547478185594 254 +1 C17H31NO13 [M + H]+ C17H32NO13+ Carbohydrates 0.997 Saccharides 0.931 Polysaccharides 0.396 Organic acids and derivatives 0.710 Carboxylic acids and derivatives 0.799 Amino acids, peptides, and analogues 0.622 Amino acids and derivatives 0.621 Alpha amino acids and derivatives 0.597 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Amino acids and derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Polyols; Amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 458.188 63 1.050 731118374930534535 731117547524322942 255 +1 C8H9N5O4 [M + H]+ C8H10N5O4+ Alkaloids 0.375 Pseudoalkaloids (transamidation) 0.387 Purine alkaloids 0.508 Organic acids and derivatives 0.955 Carboxylic acids and derivatives 0.662 Amino acids, peptides, and analogues 0.523 Amino acids and derivatives 0.521 Amino acids and derivatives 0.521 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrimidines and pyrimidine derivatives; Pteridines and derivatives; Pterins and derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Pyrimidones; Organooxygen compounds; Amino acids and derivatives; Aminopyrimidines and derivatives; Diazines; Carbonyl compounds; Amines; Primary amines; Vinylogous amides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 240.072 63 1.052 731118381087772841 731117547654346374 257 +1 C7H11NO6S [M + K]+ C7H11KNO6S+ Amino acids and Peptides 0.983 β-lactams 0.619 Aminoacids 0.413 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.997 Amino acids, peptides, and analogues 0.900 Amino acids and derivatives 0.897 Alpha amino acids and derivatives 0.909 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 275.993 63 1.052 731118399903420784 731117547775981198 259 +1 C14H19N5O9 [M + H]+ C14H20N5O9+ Carbohydrates 0.998 Nucleosides 0.994 Purine nucleosides 0.679 Nucleosides, nucleotides, and analogues 0.870 Imidazole ribonucleosides and ribonucleotides 0.540 Imidazole ribonucleosides and ribonucleotides 0.540 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Imidazoles; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Nucleosides, nucleotides, and analogues; Organooxygen compounds; Azoles; Carboxylic acid derivatives; Carboxylic acids; Pentoses; Monosaccharides; Secondary alcohols; Carbonyl compounds; Imidazole ribonucleosides and ribonucleotides; Glycosyl compounds; Glycosylamines; Polyols; Substituted imidazoles; N-substituted imidazoles; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 402.125 63 1.053 731118365346549805 731117547826312850 260 +1 C12H18N2O6 [M + H]+ C12H19N2O6+ Amino acids and Peptides 0.798 Small peptides 0.808 Aminoacids 0.687 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.942 Amino acids and derivatives 0.941 Alpha amino acids and derivatives 0.931 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 287.124 63 1.053 731118376578896030 731117547952141982 263 +2 C12H15N5O5 [M + K]+ C12H15KN5O5+ Carbohydrates 0.999 Nucleosides 0.999 Purine nucleosides 0.998 Nucleosides, nucleotides, and analogues 0.947 Purine nucleosides 0.879 Purine nucleosides 0.879 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Amino acids, peptides, and analogues; Pyrimidines and pyrimidine derivatives; Imidazoles; Alcohols and polyols; Purines and purine derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Nucleosides, nucleotides, and analogues; Organooxygen compounds; Amino acids and derivatives; Azoles; Purine nucleosides; Monocarboxylic acids and derivatives; Aminopyrimidines and derivatives; Diazines; Pentoses; Monosaccharides; Secondary alcohols; Imidazopyrimidines; Carbonyl compounds; Glycosyl compounds; Glycosylamines; Polyols; Substituted imidazoles; N-substituted imidazoles; Amines; Primary amines; 1,2-diols; Tetrahydrofurans; 6-aminopurines; Imidolactams; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 348.071 63 1.054 731118369171755066 731117547998279330 264 +1 C8H15NO7 [M + H]+ C8H16NO7+ Carbohydrates 0.967 Aminosugars and aminoglycosides 0.955 Aminosugars 0.982 Organic acids and derivatives 0.990 Carboxylic acids and derivatives 0.988 Amino acids, peptides, and analogues 0.937 Amino acids and derivatives 0.935 Alpha amino acids and derivatives 0.666 Organic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hydroxy fatty acids; Amino acids and derivatives; Monoalkylamines; Hydroxy acids and derivatives; Amino fatty acids; Monocarboxylic acids and derivatives; Carboxylic acids; Monosaccharides; Secondary alcohols; Beta hydroxy acids and derivatives; Carbonyl compounds; Polyols; Amines; Primary amines; Alkanolamines; Aminosaccharides; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 238.092 63 1.054 731118386343235811 731117548069582502 265 +1 C10H21NO5 [M + H]+ C10H22NO5+ Fatty acids 1.000 Fatty esters 1.000 Fatty acyl carnitines 1.000 Lipids and lipid-like molecules 0.990 Fatty Acyls 0.990 Fatty acid esters 0.920 Acyl carnitines 0.968 Acyl carnitines 0.968 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Quaternary ammonium salts; Carboxylic acid derivatives; Acyl carnitines; Carboxylic acid salts; Carboxylic acids; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Amines; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 236.150 63 1.055 731118387408589050 731117548111525546 266 +1 C14H21NO7 [M + H]+ C14H22NO7+ Alkaloids 0.980 Tyrosine alkaloids 0.661 Cyanogenic glycosides 0.346 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.997 Glycosyl compounds 0.986 Phenolic glycosides 0.517 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 316.140 64 1.058 731118422997258828 731117548182828718 267 +1 C38H33NO6 [M + Na]+ C38H33NNaO6+ Alkaloids 0.801 Tyrosine alkaloids 0.409 Isoquinoline alkaloids 0.268 Benzenoids 0.950 Benzene and substituted derivatives 0.754 Benzene and substituted derivatives 0.754 Organic compounds; Organoheterocyclic compounds; Ketones; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dihydropyridines; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Hydropyridines; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 622.220 64 1.062 731118513602614489 731117548237354674 268 +2 C14H29NO10 [M + H]+ C14H30NO10+ Amino acids and Peptides 0.998 Amino acid glycosides 1.000 Cyanogenic glycosides 1.000 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.996 Glycosyl compounds 0.982 Cyanogenic glycosides 0.863 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Hexoses; Monosaccharides; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 372.187 64 1.064 731118415783055911 731117548279297718 269 +1 C17H25NO10 [M + H]+ C17H26NO10+ Amino acids and Peptides 0.438 Amino acid glycosides 0.882 Cyanogenic glycosides 0.893 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.994 Disaccharides 0.920 Disaccharides 0.920 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Organooxygen compounds; Organic nitro compounds; Organic oxoazanium compounds; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Organic oxides; C-nitro compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 404.156 64 1.064 731118426101043837 731117548321240762 270 +1 C9H11N3O4 [M + H]+ C9H12N3O4+ Amino acids and Peptides 0.548 Small peptides 0.822 Aminoacids 0.634 Organic acids and derivatives 0.911 Carboxylic acids and derivatives 0.807 Amino acids, peptides, and analogues 0.773 Amino acids and derivatives 0.771 Alpha amino acids 0.504 Organic compounds; Amino acids, peptides, and analogues; Nitrobenzenes; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monoalkylamines; Organic nitro compounds; Organic oxoazanium compounds; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acids; Benzenoids; Amines; Primary amines; Organic zwitterions; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Propargyl-type 1,3-dipolar organic compounds; Organic oxides; C-nitro compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Nitroaromatic compounds; Organic nitrogen compounds; Chemical entities 226.083 64 1.066 731118388826263812 731117548363183806 271 +1 C11H11N5O4 [M + H]+ C11H12N5O4+ Carbohydrates 0.707 Nucleosides 0.656 Purine nucleosides 0.306 Organoheterocyclic compounds 0.985 Azoles 0.849 Tetrazoles 0.655 Tetrazoles 0.655 Organic compounds; Organoheterocyclic compounds; Tetrazoles; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carbonyl compounds; Amines; Primary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 278.088 64 1.066 731118393385472282 731117548409321154 272 +1 C11H23NO10 [M + H]+ C11H24NO10+ Amino acids and Peptides 0.942 Amino acid glycosides 0.976 Cyanogenic glycosides 0.980 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.992 Glycosyl compounds 0.921 Cyanogenic glycosides 0.564 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Monoalkylamines; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Amines; Primary amines; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 330.140 64 1.069 731118433608848087 731117548451264198 273 +3 C9H13NO8 [M - H4O2 + H]+ C9H10NO6+ Carbohydrates 0.906 Aminosugars and aminoglycosides 0.665 Aminosugars 0.708 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.996 Amino acids, peptides, and analogues 0.834 Amino acids and derivatives 0.831 Alpha amino acids 0.510 Organic compounds; Carbohydrates and carbohydrate conjugates; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monoalkylamines; Carboxylic acid derivatives; Carboxylic acids; Secondary alcohols; Carbonyl compounds; Polyols; Alpha amino acids; Amines; Primary amines; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 228.051 64 1.070 731118396426342728 731117548497401546 274 +1 C4H4ClF3O2S [M + Na]+ C4H4ClF3NaO2S+ Fatty acids 0.351 Fatty acyls 0.066 Halogenated fatty acids 0.130 Benzenoids 0.236 Benzene and substituted derivatives 0.471 Halobenzenes 0.568 Halobenzenes 0.568 Organic compounds; Organosulfur compounds; Halobenzenes; Organohalogen compounds; Alkyl chlorides; Alkyl fluorides; Organochlorides; Organofluorides; Aryl halides; Alkyl halides; Sulfenyl compounds; Organic oxides; Hydrocarbon derivatives; Halomethanes; Trihalomethanes; Organic oxygen compounds; Chemical entities 230.947 64 1.070 731118400352211322 731117548560316110 275 +1 C12H25NO10 [M + H]+ C12H26NO10+ Amino acids and Peptides 0.987 Amino acid glycosides 0.974 Cyanogenic glycosides 0.967 Organic acids and derivatives 0.299 Carboxylic acids and derivatives 0.406 Amino acids, peptides, and analogues 0.408 Amino acids and derivatives 0.407 Amino acids 0.506 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acids; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Amines; Oxacyclic compounds; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 344.156 64 1.073 731118397621719387 731117548610647762 276 +2 C9H13NO8 [M - H2O + H]+ C9H12NO7+ Amino acids and Peptides 0.954 Small peptides 0.976 Aminoacids 0.961 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.995 Amino acids and derivatives 0.994 Alpha amino acids 0.946 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Amino acids and derivatives; Monoalkylamines; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Carbonyl compounds; Alpha amino acids; Amines; Primary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 246.061 64 1.074 731118408594018754 731117548673562326 277 +1 C4H5O5P [M + K]+ C4H5KO5P+ Fatty acids 0.740 Fatty Acids and Conjugates 0.603 Halogenated fatty acids 0.107 Organic acids and derivatives 0.993 Carboxylic acids and derivatives 0.945 Carboxylic acids 0.576 Carboxylic acids 0.576 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Organophosphorus compounds; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 202.952 64 1.074 731118386888495344 731117548732282586 278 +2 C10H15N5O5 [M + H]+ C10H16N5O5+ Carbohydrates 1.000 Nucleosides 0.999 Purine nucleosides 0.993 Nucleosides, nucleotides, and analogues 0.904 Purine nucleosides 0.796 Purine nucleosides 0.796 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrimidines and pyrimidine derivatives; Imidazoles; Alcohols and polyols; Purines and purine derivatives; Organonitrogen compounds; Primary alcohols; Nucleosides, nucleotides, and analogues; Organooxygen compounds; Azoles; Purine nucleosides; Aminopyrimidines and derivatives; Diazines; Pentoses; Monosaccharides; Secondary alcohols; Imidazopyrimidines; Glycosyl compounds; Glycosylamines; Substituted imidazoles; N-substituted imidazoles; Amines; Primary amines; Tetrahydrofurans; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 286.114 64 1.075 731118403237892519 731117548778419934 279 +1 C7H11NO6S [M + H]+ C7H12NO6S+ Amino acids and Peptides 0.997 Small peptides 0.999 Aminoacids 0.999 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 1.000 Amino acids and derivatives 1.000 Alpha amino acids 0.990 Organic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Amino acids and derivatives; Monoalkylamines; Thioethers; Carboxylic acids; Carbonyl compounds; Alpha amino acids; Amines; Primary amines; Sulfenyl compounds; Dialkylthioethers; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Cysteine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 238.038 65 1.075 731118394039783717 731117548824557282 280 +1 C14H23NO9 [M + H]+ C14H24NO9+ Carbohydrates 1.000 Aminosugars and aminoglycosides 0.991 Aminosugars 0.996 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.999 Aminosaccharides 0.990 Acylaminosugars 0.701 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Acylaminosugars; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acid amides; Hemiacetals; Carboxylic acid derivatives; Amino sugars; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; N-acyl-alpha-hexosamines; Polyols; Aminosaccharides; Acetamides; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 350.145 65 1.075 731118439577342759 731117548879083238 281 +1 C3H5ClN2O4S [M + K]+ C3H5ClKN2O4S+ Amino acids and Peptides 0.254 Small peptides 0.286 Halogenated fatty acids 0.623 Organic acids and derivatives 0.993 Organic sulfonic acids and derivatives 0.684 Organosulfonic acids and derivatives 0.671 Organosulfonic acids and derivatives 0.671 Organic compounds; Organosulfur compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organosulfonic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Sulfonyls; Organochlorides; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 238.928 65 1.076 731118412234674693 731117548925220586 282 +1 C11H13NO6 [M + H]+ C11H14NO6+ Alkaloids 0.920 Nicotinic acid alkaloids 0.941 Pyridine alkaloids 0.940 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.991 Glycosyl compounds 0.986 Glycosylamines 0.962 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyridines and derivatives; Alcohols and polyols; Organic acids and derivatives; Organonitrogen compounds; Primary alcohols; Nucleosides, nucleotides, and analogues; Organooxygen compounds; Pyridinecarboxylic acids and derivatives; Pentoses; Monosaccharides; Secondary alcohols; Glycosyl compounds; Glycosylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 256.082 65 1.078 731118396002718011 731117548983940846 283 +1 C13H19NO6 [M + H]+ C13H20NO6+ Alkaloids 0.963 Tyrosine alkaloids 0.569 Cyanogenic glycosides 0.397 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.977 Monosaccharides 0.952 Hexoses 0.819 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Amines; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 286.129 65 1.078 731118423777399382 731117549030078194 284 +1 C8H14N2O4S [M + H]+ C8H15N2O4S+ Amino acids and Peptides 0.994 Small peptides 0.985 Aminoacids 0.910 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.998 Amino acids and derivatives 0.998 L-alpha-amino acids 0.550 Organic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Amino acids and derivatives; Monoalkylamines; Thioethers; Carboxylic acids; Carbonyl compounds; Alpha amino acids; Amines; Primary amines; Dialkylthioethers; Fatty Acyls; Organic oxides; L-alpha-amino acids; Hydrocarbon derivatives; Amino acids; Cysteine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 235.075 65 1.079 731118402701021584 731117549080409846 285 +1 C4H6Cl2O3 [M + K]+ C4H6Cl2KO3+ Fatty acids 0.982 Fatty Acids and Conjugates 0.970 Halogenated fatty acids 0.993 Organic acids and derivatives 0.943 Carboxylic acids and derivatives 0.945 Carboxylic acids 0.501 Carboxylic acids 0.501 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organooxygen compounds; Alkyl chlorides; Monocarboxylic acids and derivatives; Carboxylic acids; Organochlorides; Carbonyl compounds; Alkyl halides; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 210.933 65 1.082 731118433596265164 731117549185267454 287 +1 C8H15NO5 [M + H]+ C8H16NO5+ Amino acids and Peptides 0.996 Small peptides 0.995 Aminoacids 0.994 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.996 Amino acids and derivatives 0.996 Alpha amino acids 0.961 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Short-chain hydroxy acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Hydroxy fatty acids; Dicarboxylic acids and derivatives; Amino acids and derivatives; Monoalkylamines; Hydroxy acids and derivatives; Amino fatty acids; Carboxylic acids; Secondary alcohols; Beta hydroxy acids and derivatives; Carbonyl compounds; 1,2-aminoalcohols; Dialkylamines; Alpha amino acids; Amines; Primary amines; Secondary amines; Alkanolamines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Glutamic acid and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 206.103 65 1.084 731118413421662749 731117549281736454 289 +3 C6H8O7S2 [M + H]+ C6H9O7S2+ Fatty acids 0.753 Fatty Acids and Conjugates 0.588 Dicarboxylic acids 0.125 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.940 Carboxylic acids 0.756 Carboxylic acids 0.756 Organic compounds; Organosulfur compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acids; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 256.977 65 1.087 731118417351725634 731117549374011150 291 +1 C15H19NO9 [M + H]+ C15H20NO9+ Alkaloids 0.795 Tyrosine alkaloids 0.310 Pyrrolidine alkaloids 0.387 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.994 Amino acids and derivatives 0.994 Alpha amino acids 0.986 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acids; Carbonyl compounds; Dialkylamines; Benzene and substituted derivatives; Alpha amino acids; Benzenoids; Amines; Secondary amines; Aralkylamines; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 358.114 65 1.087 731118423777399392 731117549415954194 292 +1 C10H18N2O6 [M + H]+ C10H19N2O6+ Amino acids and Peptides 0.996 Small peptides 0.995 Aminoacids 0.884 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.989 Amino acids and derivatives 0.989 Alpha amino acids 0.818 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Dicarboxylic acids and derivatives; Amino acids and derivatives; Monoalkylamines; Amino fatty acids; Carboxylic acid derivatives; Carboxylic acids; Carbonyl compounds; Alpha amino acids; Amines; Primary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Glutamic acid and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 263.124 65 1.088 731118402952679836 731117549457897238 293 +1 C17H30O15 [M + Na]+ C17H30NaO15+ Carbohydrates 1.000 Saccharides 1.000 Disaccharides 0.881 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 1.000 Oligosaccharides 0.950 Oligosaccharides 0.950 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Oligosaccharides; Ethers; Primary alcohols; Organooxygen compounds; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Tetrahydrofurans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 497.149 65 1.088 731118429527790238 731117549541783326 295 +2 C18H26N4O11 [M + H3N + H]+ C18H30N5O11+ Carbohydrates 0.783 Amino acid glycosides 0.881 Cyanogenic glycosides 0.920 Organic oxygen compounds 1.000 Organooxygen compounds 0.998 Carbohydrates and carbohydrate conjugates 0.986 Disaccharides 0.701 Disaccharides 0.701 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Organooxygen compounds; Organic nitro compounds; Organic oxoazanium compounds; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Organic zwitterions; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Propargyl-type 1,3-dipolar organic compounds; Organic oxides; C-nitro compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 492.193 65 1.088 731118444950246240 731117549499840282 294 +1 C14H19NO8 [M + H]+ C14H20NO8+ Amino acids and Peptides 0.903 Amino acid glycosides 0.990 Cyanogenic glycosides 0.992 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.998 Monosaccharides 0.961 Hexoses 0.887 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 330.119 65 1.088 731118451082318801 731117549587920674 296 +1 C14H17NO7 [M + H]+ C14H18NO7+ Alkaloids 0.585 Tyrosine alkaloids 0.321 Phenylethylamines 0.221 Organic acids and derivatives 0.976 Carboxylic acids and derivatives 0.976 Amino acids, peptides, and analogues 0.799 Amino acids and derivatives 0.798 Alpha amino acids 0.709 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Hydroxy acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acids; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Polyols; Alpha amino acids; Benzenoids; Amines; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 312.108 65 1.089 731118411966239226 731117549634058022 297 +1 C17H23NO9 [M + H]+ C17H24NO9+ Amino acids and Peptides 0.768 Amino acid glycosides 0.980 Cyanogenic glycosides 0.984 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.997 Monosaccharides 0.970 Hexoses 0.844 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 386.145 65 1.089 731118435995407098 731117549726332718 299 +1 C9H16N2O4 [M + H]+ C9H17N2O4+ Amino acids and Peptides 0.998 Small peptides 0.999 Dipeptides 0.933 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.993 Amino acids and derivatives 0.992 N-acyl-alpha amino acids 0.784 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; N-acyl-alpha amino acids; Alpha amino acids; Amines; Primary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 217.119 65 1.090 731118437597631261 731117549772470066 300 +1 C12H18N4O4S [M + Na]+ C12H18N4NaO4S+ Amino acids and Peptides 0.927 Small peptides 0.955 Dipeptides 0.634 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.998 Peptides 0.924 Peptides 0.924 Organic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Thioethers; Carboxylic acids; Primary carboxylic acid amides; Secondary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; N-acyl-alpha amino acids; Alpha amino acids; Amines; Primary amines; Sulfenyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Cysteine and derivatives; Glutamine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 337.094 65 1.090 731118425962631794 731117549814413110 301 +1 C11H18N2O6 [M + H]+ C11H19N2O6+ Amino acids and Peptides 0.949 Small peptides 0.969 Dipeptides 0.365 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.995 Amino acids and derivatives 0.995 Alpha amino acids 0.935 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acid amides; Amino fatty acids; Carboxylic acid derivatives; N-acyl amines; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Dialkylamines; Alpha amino acids; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Glutamic acid and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 275.124 66 1.092 731118439740920626 731117549856356154 302 +1 C19H29NO11 [M + H]+ C19H30NO11+ Amino acids and Peptides 1.000 Amino acid glycosides 1.000 Cyanogenic glycosides 1.000 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.998 Glycosyl compounds 0.994 Cyanogenic glycosides 0.984 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Cyanogenic glycosides; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 448.182 66 1.093 731118516077253870 731117549915076414 303 +1 C14H25NO10 [M + H]+ C14H26NO10+ Carbohydrates 1.000 Aminosugars and aminoglycosides 0.963 Aminosugars 0.983 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.999 Aminosaccharides 0.989 Acylaminosugars 0.730 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Acylaminosugars; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acid amides; Hemiacetals; Carboxylic acid derivatives; Amino sugars; Acetals; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; N-acyl-alpha-hexosamines; Polyols; Aminosaccharides; Acetamides; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 368.156 66 1.094 731118428386939528 731117550049294154 306 +1 C9H21NO7 [M + H]+ C9H22NO7+ Carbohydrates 0.567 Amino acid glycosides 0.388 Aminosugars 0.233 Organic oxygen compounds 1.000 Organooxygen compounds 0.996 Carbohydrates and carbohydrate conjugates 0.937 Monosaccharides 0.889 Monosaccharides 0.889 Organic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Monosaccharides; Secondary alcohols; Polyols; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 256.139 66 1.094 731118431486530229 731117550091237198 307 +1 C8H10N4O3 [M + Na]+ C8H10N4NaO3+ Amino acids and Peptides 0.517 Small peptides 0.684 Purine alkaloids 0.623 Organoheterocyclic compounds 0.954 Azoles 0.768 Azoles 0.768 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 233.064 66 1.095 731118430819635882 731117550137374546 308 +1 C15H21NO8 [M + H]+ C15H22NO8+ Amino acids and Peptides 0.962 Amino acid glycosides 0.951 Cyanogenic glycosides 0.951 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.997 Monosaccharides 0.967 Hexoses 0.889 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Monocarboxylic acids and derivatives; Carboxylic acids; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 344.135 66 1.095 731118447332610962 731117550183511894 309 +1 C8H12N2O3S [M + H]+ C8H13N2O3S+ Amino acids and Peptides 0.999 β-lactams 0.994 Aminoacids 0.747 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.997 Amino acids and derivatives 0.997 Alpha amino acids 0.596 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Azetidines; Lactams; Beta lactams; Thiazolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Thioethers; Carboxylic acids; Tertiary carboxylic acid amides; Thiohemiaminal derivatives; Carbonyl compounds; Alpha amino acids; Amines; Primary amines; Azolidines; Dialkylthioethers; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 217.065 66 1.098 731118550176945619 731117550233843546 310 +1 C10H16N2O7 [M + H]+ C10H17N2O7+ Amino acids and Peptides 0.999 Small peptides 0.999 Dipeptides 0.964 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.999 Peptides 0.534 Gamma-glutamyl amino acids 0.933 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Dicarboxylic acids and derivatives; Amino acids and derivatives; Peptides; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; N-acyl-alpha amino acids; Alpha amino acids; Amines; Primary amines; Gamma-glutamyl amino acids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Glutamine and derivatives; Glutamic acid and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 277.104 66 1.100 731118552131491305 731117550275786590 311 +1 C14H18O9 [M + H]+ C14H19O9+ Carbohydrates 0.557 Phenolic acids (C6-C1) 0.402 Shikimic acids and derivatives 0.184 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.902 Monosaccharides 0.873 Monosaccharides 0.873 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Polyols; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 331.103 66 1.102 731118435949269744 731117550317729634 312 +1 C24H40O20 [M + H]+ C24H41O20+ Carbohydrates 1.000 Saccharides 1.000 Polysaccharides 0.997 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.999 Oligosaccharides 0.990 Oligosaccharides 0.990 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Oligosaccharides; Ethers; Primary alcohols; Organooxygen compounds; Hemiacetals; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 649.220 66 1.102 731118437572465426 731117550401615722 314 +1 C5H12N4O5 [M + K]+ C5H12KN4O5+ Amino acids and Peptides 1.000 Small peptides 0.999 Aminoacids 0.999 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.996 Amino acids, peptides, and analogues 0.985 Amino acids and derivatives 0.985 Alpha amino acids 0.950 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monoalkylamines; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Alpha amino acids; Amines; Primary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 247.043 66 1.103 731118445122212721 731117550439364462 315 +1 C10H16N2O5 [M + H]+ C10H17N2O5+ Amino acids and Peptides 0.998 Small peptides 0.995 Dipeptides 0.910 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.990 Peptides 0.742 Dipeptides 0.636 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Lactams; Pyrrolidines; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Dicarboxylic acids and derivatives; Amino acids and derivatives; Peptides; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; Pyrrolidones; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Alpha amino acid amides; N-acyl-alpha amino acids; Amines; Primary amines; Pyrrolidine-2-ones; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Amino acids; Proline and derivatives; Glutamic acid and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Dipeptides; Chemical entities 245.114 66 1.103 731118440877577021 731117550485501810 316 +2 C26H22N2O6 [M + H]+ C26H23N2O6+ Amino acids and Peptides 0.426 Coumarins 0.095 Dipeptides 0.047 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.980 Amino acids, peptides, and analogues 0.579 Amino acids and derivatives 0.579 Alpha amino acids and derivatives 0.643 Organic compounds; Amino acids, peptides, and analogues; Naphthalenes; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 459.155 66 1.103 731118449605923755 731117550527444854 317 +1 C8H12N2O7 [M + H]+ C8H13N2O7+ Amino acids and Peptides 0.999 Small peptides 1.000 Dipeptides 0.993 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 1.000 Peptides 0.980 Dipeptides 0.908 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Dicarboxylic acids and derivatives; Amino acids and derivatives; Peptides; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; N-acyl-alpha amino acids; Amines; Primary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Aspartic acid and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Dipeptides; Chemical entities 249.072 66 1.104 731118453028475890 731117550573582202 318 +1 C7H10N2O6 [M + H]+ C7H11N2O6+ Amino acids and Peptides 0.994 Small peptides 0.997 Dipeptides 0.712 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.996 Amino acids and derivatives 0.996 N-acyl-alpha amino acids 0.843 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Amino acids and derivatives; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; N-acyl-alpha amino acids; Amines; Primary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Aspartic acid and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 219.062 66 1.105 731118451258479590 731117550615525246 319 +2 C15H14F2N4O2 [M + H]+ C15H15F2N4O2+ Alkaloids 0.909 Ornithine alkaloids 0.088 Tropane alkaloids 0.451 Organohalogen compounds 0.999 Aryl halides 0.620 Aryl fluorides 0.729 Aryl fluorides 0.729 Organic compounds; Organoheterocyclic compounds; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Alkyl fluorides; Aryl fluorides; Organofluorides; Benzenoids; Aryl halides; Alkyl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 321.116 66 1.107 731118443868115785 731117550695217030 321 +1 C8H17NO3S [M + Na]+ C8H17NNaO3S+ Amino acids and Peptides 0.537 Monoterpenoids 0.122 Menthane monoterpenoids 0.090 Organosulfur compounds 0.993 Sulfonyls 0.762 Sulfones 0.729 Sulfones 0.729 Organic compounds; Organosulfur compounds; Organonitrogen compounds; Organooxygen compounds; Sulfones; Sulfonyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 230.081 66 1.108 731118446590219131 731117550737160074 322 +1 C12H11N5O3 [M + H]+ C12H12N5O3+ Amino acids and Peptides 0.530 Small peptides 0.393 Purine alkaloids 0.710 Organoheterocyclic compounds 0.988 Diazines 0.624 Diazines 0.624 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Diazines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 274.093 67 1.109 731118450851632069 731117550779103118 323 +1 C24H27N5O7S2 [M + K]+ C24H27KN5O7S2+ Amino acids and Peptides 0.878 Oligopeptides 0.792 Cyclamides 0.429 Benzenoids 0.812 Benzene and substituted derivatives 0.568 Benzene and substituted derivatives 0.568 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Thiazoles; Lactams; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 600.099 67 1.109 731118680045181718 731117550821046162 324 +1 C10H15N3O5 [M + H]+ C10H16N3O5+ Amino acids and Peptides 0.967 Small peptides 0.981 Dipeptides 0.824 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.984 Peptides 0.534 Peptides 0.534 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; N-acyl-alpha amino acids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 258.109 67 1.112 731118453863142408 731117550858794902 325 +1 C9H13NO4 [M + H]+ C9H14NO4+ Alkaloids 0.968 Ornithine alkaloids 0.947 Pyrrolidine alkaloids 0.948 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.997 Amino acids and derivatives 0.997 Kainoids 0.992 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acids; Kainoids; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Dialkylamines; Alpha amino acids; Pyrrolidine carboxylic acids; Amines; Secondary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Amino acids; Proline and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 200.092 67 1.112 731118454962050078 731117550900737946 326 +3 C26H20N2O6 [M + H]+ C26H21N2O6+ Alkaloids 0.548 Tryptophan alkaloids 0.235 Pyrroloquinoline alkaloids 0.075 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.993 Amino acids, peptides, and analogues 0.822 Amino acids and derivatives 0.819 Alpha amino acids and derivatives 0.846 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Lactams; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 457.139 67 1.112 731118468853585024 731117550942680990 327 +1 C14H22O11 [M + H]+ C14H23O11+ Carbohydrates 0.866 Saccharides 0.905 Disaccharides 0.901 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.995 Disaccharides 0.554 Disaccharides 0.554 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Monosaccharides; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 367.124 67 1.116 731118686215002990 731117550984624034 328 +1 C10H12N2O6 [M + H]+ C10H13N2O6+ Alkaloids 0.664 Small peptides 0.470 Aminoacids 0.183 Organoheterocyclic compounds 0.743 Heteroaromatic compounds 0.792 Heteroaromatic compounds 0.792 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 257.077 67 1.119 731118454131577875 731117551022372774 329 +1 C10H12N2O4 [M + H]+ C10H13N2O4+ Alkaloids 0.625 Small peptides 0.290 Quinazoline alkaloids 0.139 Benzenoids 0.590 Benzenoids 0.590 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 225.087 67 1.119 731118458401379385 731117551064315818 330 +1 C12H13NO9 [M + H]+ C12H14NO9+ Alkaloids 0.258 Amino acid glycosides 0.791 Cyanogenic glycosides 0.708 Organic oxygen compounds 1.000 Organooxygen compounds 0.998 Carbohydrates and carbohydrate conjugates 0.984 Monosaccharides 0.929 Hexoses 0.704 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 316.067 67 1.120 731118444090413908 731117551144007598 331 +1 C12H27NO8 [M + H]+ C12H28NO8+ Amino acids and Peptides 0.875 Amino acid glycosides 0.968 Cyanogenic glycosides 0.940 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.991 Glycosyl compounds 0.867 Cyanogenic glycosides 0.510 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Monoalkylamines; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Amines; Primary amines; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 314.182 67 1.122 731118449488483231 731117551206922162 332 +1 C10H19NO5 [M + H]+ C10H20NO5+ Alkaloids 0.681 Lysine alkaloids 0.444 Indolizidine alkaloids 0.630 Organoheterocyclic compounds 0.913 Piperidines 0.595 Piperidines 0.595 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Piperidines; Organonitrogen compounds; Organooxygen compounds; Secondary alcohols; 1,2-aminoalcohols; Trialkylamines; Polyols; Amines; Tertiary amines; Alkanolamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 234.134 68 1.125 731118460548863056 731117551253059510 333 +1 C16H18N2O4 [M + H]+ C16H19N2O4+ Alkaloids 0.910 Lysine alkaloids 0.246 Piperidine alkaloids 0.082 Benzenoids 0.923 Benzene and substituted derivatives 0.626 Benzene and substituted derivatives 0.626 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Lactams; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 1,2-diols; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 303.135 68 1.128 731118688530258820 731117551324362682 334 +1 C11H15NO4 [M + H]+ C11H16NO4+ Alkaloids 0.998 Tyrosine alkaloids 0.944 Phenylethylamines 0.812 Benzenoids 0.992 Phenols 0.932 Benzenediols 0.813 Catechols 0.909 Catechols 0.909 Organic compounds; Alcohols and polyols; Phenols; Catechols; Organonitrogen compounds; Organooxygen compounds; Monoalkylamines; Benzenediols; Secondary alcohols; Dialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Secondary amines; Alkanolamines; Aralkylamines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 226.108 68 1.129 731118446636356486 731117551370500030 335 +1 C14H21NO6 [M + H]+ C14H22NO6+ Alkaloids 0.533 Tyrosine alkaloids 0.197 Phenylethylamines 0.130 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.972 Monosaccharides 0.919 Hexoses 0.695 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Monoalkylamines; Hexoses; Monosaccharides; Acetals; Secondary alcohols; 1,2-aminoalcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Amines; Primary amines; Alkanolamines; Aralkylamines; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 300.145 68 1.129 731118463933666406 731117551425025986 336 +1 C7H10N2O4S [M + H]+ C7H11N2O4S+ Amino acids and Peptides 0.997 β-lactams 0.980 Cephalosporins 0.693 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.997 Amino acids and derivatives 0.996 Alpha amino acids 0.890 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Thiazines; Azetidines; Lactams; Beta lactams; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Thioethers; Carboxylic acids; 1,3-thiazines; Secondary carboxylic acid amides; Thiohemiaminal derivatives; Carbonyl compounds; Alpha amino acids; Amines; Primary amines; Dialkylthioethers; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 219.044 68 1.131 731118451199759324 731117551475357638 337 +1 C15H26N2O8 [M + H]+ C15H27N2O8+ Alkaloids 0.309 Ornithine alkaloids 0.485 Polyamines 0.585 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.890 Amino acids and derivatives 0.890 Alpha amino acids 0.591 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Hydroxy fatty acids; Dicarboxylic acids and derivatives; Amino acids and derivatives; Hydroxy acids and derivatives; Carboxylic acid amides; Amino fatty acids; Carboxylic acid derivatives; N-acyl amines; Carboxylic acids; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Alpha amino acids; Amines; Acetohydroxamic acids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 363.177 68 1.133 731118453301105661 731117551559243726 339 +1 C15H21NO7 [M + H]+ C15H22NO7+ Amino acids and Peptides 0.997 Amino acid glycosides 1.000 Cyanogenic glycosides 1.000 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.997 Glycosyl compounds 0.988 Cyanogenic glycosides 0.886 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Cyanogenic glycosides; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 328.140 68 1.134 731118461282866267 731117551596992466 340 +1 C9H12O4 [M + H3N + H]+ C9H16NO4+ Polyketides 0.543 Cyclic polyketides 0.575 2-pyrone derivatives 0.691 Organic acids and derivatives 0.666 Carboxylic acids and derivatives 0.536 Carboxylic acids and derivatives 0.536 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 202.108 68 1.136 731118470724244617 731117551727015902 343 +1 C9H15NO5 [M + H]+ C9H16NO5+ Amino acids and Peptides 0.774 Small peptides 0.867 Aminoacids 0.741 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.987 Amino acids and derivatives 0.987 Alpha amino acids 0.876 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Amino acids and derivatives; Amino fatty acids; Carboxylic acids; Carbonyl compounds; Dialkylamines; Alpha amino acids; Amines; Secondary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Glutamic acid and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 218.103 68 1.139 731118472024478871 731117551773153250 344 +1 C11H13F3N4O4S2 [M + Na]+ C11H13F3N4NaO4S2+ Alkaloids 0.150 β-lactams 0.012 Aminoacids 0.015 Organoheterocyclic compounds 0.989 Azoles 0.898 Triazoles 0.716 Triazoles 0.716 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Triazoles; Organic acids and derivatives; Organohalogen compounds; Organosulfonic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Alkyl fluorides; Sulfonyls; Organofluorides; Alkyl halides; Aminosulfonyl compounds; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 409.020 69 1.144 731118552454452724 731117551852845034 346 +1 C14H21NO7 [M + H]+ C14H22NO7+ Alkaloids 0.615 Tyrosine alkaloids 0.794 Cyanogenic glycosides 0.762 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.994 Monosaccharides 0.960 Hexoses 0.817 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Monoalkylamines; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Amines; Primary amines; Aralkylamines; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 316.140 69 1.144 731118482225026222 731117551987062774 349 +2 C7H7N5O3 [M + H]+ C7H8N5O3+ Alkaloids 0.967 Pseudoalkaloids (transamidation) 0.787 Purine alkaloids 0.889 Organic 1,3-dipolar compounds 0.788 Allyl-type 1,3-dipolar organic compounds 0.762 Organic nitro compounds 0.787 C-nitro compounds 0.731 Nitroaromatic compounds 0.724 Organic compounds; Organoheterocyclic compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Organic nitro compounds; Diazines; Organic oxoazanium compounds; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Propargyl-type 1,3-dipolar organic compounds; Organic oxides; C-nitro compounds; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Nitroaromatic compounds; Organic nitrogen compounds; Chemical entities 210.061 69 1.144 731118455482143785 731117552033200122 350 +1 C4H8N4O4 [M + K]+ C4H8KN4O4+ Amino acids and Peptides 0.494 Small peptides 0.604 Aminoacids 0.353 Organic 1,3-dipolar compounds 0.800 Allyl-type 1,3-dipolar organic compounds 0.796 Organic nitro compounds 0.843 Nitramines 0.690 Nitramines 0.690 Organic compounds; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Guanidines; Organic nitro compounds; Carbonyl compounds; Nitramines; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Propargyl-type 1,3-dipolar organic compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 215.017 69 1.146 731118535119394136 731117552263886862 355 +1 C14H16N2O5S3 [M + K]+ C14H16KN2O5S3+ Amino acids and Peptides 0.960 β-lactams 0.629 Cephalosporins 0.082 Organic acids and derivatives 0.967 Vinylogous thioesters 0.560 Vinylogous thioesters 0.560 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Thiophenes; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Organic oxides; Vinylogous thioesters; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 426.983 69 1.146 731118645739968920 731117552305829906 356 +1 C8H15NO7 [M + H]+ C8H16NO7+ Carbohydrates 0.908 Aminosugars and aminoglycosides 0.914 Aminosugars 0.938 Organic acids and derivatives 0.983 Carboxylic acids and derivatives 0.984 Amino acids, peptides, and analogues 0.973 Amino acids and derivatives 0.973 Alpha amino acids 0.728 Organic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hydroxy fatty acids; Amino acids and derivatives; Monoalkylamines; Hydroxy acids and derivatives; Amino fatty acids; Monocarboxylic acids and derivatives; Carboxylic acids; Hexoses; Monosaccharides; Secondary alcohols; Carbonyl compounds; 1,3-aminoalcohols; Polyols; Alpha amino acids; Amines; Primary amines; Alkanolamines; Medium-chain fatty acids; Aminosaccharides; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 238.093 69 1.147 731118884039353102 731117552347772950 357 +1 C9H17NO9 [M + H]+ C9H18NO9+ Carbohydrates 0.982 Aminosugars and aminoglycosides 0.902 Aminosugars 0.909 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.980 Monosaccharides 0.932 Hexoses 0.620 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Monoalkylamines; Hexoses; Monosaccharides; Secondary alcohols; Carbonyl compounds; Oxanes; Polyols; Primary amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 284.098 69 1.147 731118512520484047 731117552389715994 358 +1 C14H20O10 [M + H]+ C14H21O10+ Carbohydrates 0.962 Saccharides 0.987 Disaccharides 0.902 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.990 Glycosyl compounds 0.785 O-glycosyl compounds 0.825 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Monocarboxylic acids and derivatives; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 349.113 69 1.148 731118540219667850 731117552519739430 361 +1 C15H11Cl2NO6 [M + Na]+ C15H11Cl2NNaO6+ Alkaloids 0.162 Coumarins 0.074 Depsides and depsidones 0.080 Benzenoids 0.994 Benzene and substituted derivatives 0.981 Benzoic acids and derivatives 0.754 Nitrobenzoic acids and derivatives 0.522 Nitrobenzoic acids and derivatives 0.522 Organic compounds; Halobenzenes; Nitrobenzenes; Alkyl aryl ethers; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Aryl chlorides; Carboxylic acid derivatives; Chlorobenzenes; Monocarboxylic acids and derivatives; Organic nitro compounds; Carboxylic acid esters; Benzoic acid esters; Organic oxoazanium compounds; Organochlorides; Nitrobenzoic acids and derivatives; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dichlorobenzenes; Aryl halides; Methyl esters; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Propargyl-type 1,3-dipolar organic compounds; Organic oxides; C-nitro compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Nitroaromatic compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 393.984 69 1.148 731118631965874418 731117552477796386 360 +2 C8H7ClNO4P [M + Na]+ C8H7ClNNaO4P+ Alkaloids 0.428 Nicotinic acid alkaloids 0.097 Pyridine alkaloids 0.097 Organohalogen compounds 0.991 Aryl halides 0.718 Aryl chlorides 0.816 Aryl chlorides 0.816 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Organophosphorus compounds; Aryl chlorides; Carboxylic acid derivatives; Organochlorides; Carbonyl compounds; Aryl halides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 269.970 69 1.149 731118545932309936 731117552561682474 362 +1 C10H11NO6 [M + H]+ C10H12NO6+ Amino acids and Peptides 0.872 Small peptides 0.825 Aminoacids 0.180 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.961 Amino acids and derivatives 0.960 N-acyl-alpha amino acids 0.812 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; N-acyl-alpha amino acids; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 242.066 69 1.150 731118561593841235 731117552607819822 363 +1 C9H17NO5 [M + H]+ C9H18NO5+ Amino acids and Peptides 0.899 Small peptides 0.940 Aminoacids 0.538 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.994 Amino acids and derivatives 0.993 N-acyl-alpha amino acids and derivatives 0.618 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Branched fatty acids; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Glutamic acid and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 220.118 69 1.151 731118514454058212 731117552695900214 365 +1 C10H16N2O6 [M + H]+ C10H17N2O6+ Amino acids and Peptides 0.997 Small peptides 0.998 Dipeptides 0.980 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.998 Peptides 0.648 Gamma-glutamyl amino acids 0.916 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Dicarboxylic acids and derivatives; Amino acids and derivatives; Peptides; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; N-acyl-alpha amino acids; Alpha amino acids; Amines; Primary amines; Gamma-glutamyl amino acids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Glutamine and derivatives; Glutamic acid and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Dipeptides; Chemical entities 261.108 69 1.151 731118516794479866 731117552742037562 366 +1 C12H21NO12 [M + H]+ C12H22NO12+ Amino acids and Peptides 0.936 Amino acid glycosides 0.994 Cyanogenic glycosides 0.995 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.997 Glycosyl compounds 0.955 Cyanogenic glycosides 0.813 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Monocarboxylic acids and derivatives; Carboxylic acids; Monosaccharides; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 372.114 69 1.151 731118566601840233 731117552788174910 367 +2 C4H6N2O3S [M + K]+ C4H6KN2O3S+ Amino acids and Peptides 0.467 Histidine alkaloids 0.175 Imidazole alkaloids 0.178 Organic acids and derivatives 0.809 Carboxylic acids and derivatives 0.630 Carboxylic acids and derivatives 0.630 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 200.972 69 1.152 731118525422163217 731117552876255302 369 +1 C9H4FN5O6 [M + K]+ C9H4FKN5O6+ Alkaloids 0.478 Pseudoalkaloids (transamidation) 0.111 Purine alkaloids 0.082 Organic 1,3-dipolar compounds 0.829 Allyl-type 1,3-dipolar organic compounds 0.862 Organic nitro compounds 0.856 C-nitro compounds 0.830 Nitroaromatic compounds 0.768 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl fluorides; Organic nitro compounds; Organic oxoazanium compounds; Organofluorides; Aryl halides; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Propargyl-type 1,3-dipolar organic compounds; Organic salts; Organic oxides; C-nitro compounds; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Nitroaromatic compounds; Organic nitrogen compounds; Chemical entities 335.978 69 1.152 731118669672667819 731117552922392650 370 +1 C24H33N9O9 [M + H]+ C24H34N9O9+ Carbohydrates 0.864 Nucleosides 0.431 Cyanogenic glycosides 0.574 Organic oxygen compounds 0.999 Organooxygen compounds 0.990 Carbohydrates and carbohydrate conjugates 0.934 Glycosyl compounds 0.797 Glycosylamines 0.531 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; Glycosylamines; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Primary amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 592.246 69 1.152 731118528706303259 731117553157273694 375 +1 C20H30O15 [M + H]+ C20H31O15+ Carbohydrates 0.997 Saccharides 0.998 Disaccharides 0.919 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.999 Oligosaccharides 0.653 Oligosaccharides 0.653 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Oligosaccharides; Ethers; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 511.166 69 1.152 731118529972983080 731117552964335694 371 +1 C20H34O17 [M + Na]+ C20H34NaO17+ Carbohydrates 1.000 Saccharides 1.000 Disaccharides 0.953 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 1.000 Oligosaccharides 0.867 Oligosaccharides 0.867 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Oligosaccharides; Ethers; Primary alcohols; Organooxygen compounds; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Polyols; Tetrahydrofurans; Oxacyclic compounds; Hydrocarbon derivatives; Ketals; Organic oxygen compounds; Chemical entities 569.170 69 1.152 731118555352716827 731117553085970522 374 +1 C20H32O16 [M + H]+ C20H33O16+ Carbohydrates 1.000 Saccharides 1.000 Disaccharides 0.917 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 1.000 Oligosaccharides 0.892 Oligosaccharides 0.892 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Oligosaccharides; Ethers; Primary alcohols; Organooxygen compounds; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Polyols; Oxacyclic compounds; Hydrocarbon derivatives; Ketals; Organic oxygen compounds; Chemical entities 529.177 69 1.152 731118657559517716 731117553006278738 372 +1 C20H34O17 [M + H]+ C20H35O17+ Carbohydrates 1.000 Saccharides 1.000 Disaccharides 0.898 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 1.000 Oligosaccharides 0.916 Oligosaccharides 0.916 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Oligosaccharides; Ethers; Primary alcohols; Organooxygen compounds; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Polyols; Oxacyclic compounds; Hydrocarbon derivatives; Ketals; Organic oxygen compounds; Chemical entities 547.188 69 1.152 731118668879944347 731117553044027478 373 +2 C10H10O11S2 [M + H]+ C10H11O11S2+ Polyketides 0.225 Phenolic acids (C6-C1) 0.184 Simple phenolic acids 0.182 Organic acids and derivatives 0.982 Carboxylic acids and derivatives 0.881 Carboxylic acid derivatives 0.654 Carboxylic acid esters 0.532 Carboxylic acid esters 0.532 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 370.973 69 1.153 731118636462168360 731117553203411042 376 +1 C11H14N2O3 [M + H]+ C11H15N2O3+ Alkaloids 0.910 Tyrosine alkaloids 0.579 Simple indole alkaloids 0.055 Organic acids and derivatives 0.968 Carboxylic acids and derivatives 0.910 Carboxylic acid derivatives 0.900 Carboxylic acid amides 0.904 N-acetyl-2-arylethylamines 0.962 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Acetamides; Organic oxides; Hydrocarbon derivatives; N-acetyl-2-arylethylamines; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 223.108 69 1.154 731118530706986306 731117553245354086 377 +1 C13H27NO9 [M + H]+ C13H28NO9+ Amino acids and Peptides 0.993 Amino acid glycosides 0.999 Cyanogenic glycosides 0.999 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.998 Glycosyl compounds 0.980 Cyanogenic glycosides 0.852 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 342.176 69 1.154 731118560910169672 731117553291491434 378 +1 C11H20O9 [M + H3N + H]+ C11H24NO9+ Carbohydrates 0.983 Saccharides 0.991 Disaccharides 0.993 Lipids and lipid-like molecules 0.654 Fatty Acyls 0.709 Fatty acyl glycosides 0.600 Fatty acyl glycosides of mono- and disaccharides 0.622 Fatty acyl glycosides of mono- and disaccharides 0.622 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Monocarboxylic acids and derivatives; Disaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 314.145 69 1.154 731118537610810726 731117553341823086 379 +1 C10H11NO4 [M + H]+ C10H12NO4+ Alkaloids 0.744 Tyrosine alkaloids 0.775 Aminoacids 0.716 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.998 Amino acids, peptides, and analogues 0.997 Amino acids and derivatives 0.997 Tyrosine and derivatives 0.562 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenols; Catechols; Phenethylamines; Amphetamines and derivatives; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monoalkylamines; Monocarboxylic acids and derivatives; Carboxylic acids; Benzenediols; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acids; Benzenoids; Amines; Primary amines; Phenylpropanoic acids; Aralkylamines; Organic oxides; Hydrocarbon derivatives; Amino acids; Tyrosine and derivatives; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 210.077 69 1.155 731118538843936116 731117553387960434 380 +1 C7H13N2O4PS2 [M + K]+ C7H13KN2O4PS2+ Alkaloids 0.232 Histidine alkaloids 0.048 Primary amides 0.063 Organic acids and derivatives 0.917 Organic dithiophosphoric acids and derivatives 0.667 Dithiophosphate S-esters 0.618 Dithiophosphate S-esters 0.618 Organic compounds; Organosulfur compounds; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Organophosphorus compounds; Organothiophosphorus compounds; Carbonyl compounds; Sulfenyl compounds; Organic dithiophosphoric acids and derivatives; Dithiophosphate S-esters; Organic oxides; Hydrocarbon derivatives; Dithiophosphate O-esters; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 322.968 69 1.156 731118549560382919 731117553484429434 382 +1 C14H24O12 [M + H3N + H]+ C14H28NO12+ Carbohydrates 0.991 Saccharides 0.989 Disaccharides 0.974 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.995 Disaccharides 0.703 Disaccharides 0.703 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 402.161 69 1.156 731118555193333259 731117553526372478 383 +1 C4H5NO4Se [M + H]+ C4H6NO4Se+ Amino acids and Peptides 0.862 Small peptides 0.845 Aminoacids 0.826 Organic acids and derivatives 0.976 Carboxylic acids and derivatives 0.959 Amino acids, peptides, and analogues 0.606 Amino acids and derivatives 0.605 Alpha amino acids and derivatives 0.545 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Organometallic compounds; Monocarboxylic acids and derivatives; Carboxylic acids; Organometalloid compounds; Carbonyl compounds; Selenoethers; Organoselenium compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 205.951 69 1.156 731118544829207972 731117553580898434 384 +3 C9H22N2O6S2 [M + H]+ C9H23N2O6S2+ Fatty acids 0.909 Fatty amides 0.295 N-acyl amines 0.441 Organosulfur compounds 0.965 Sulfonyls 0.544 Sulfonyls 0.544 Organic compounds; Organosulfur compounds; Alcohols and polyols; Organic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Sulfonyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 319.101 69 1.157 731118554174117377 731117553627035782 385 +1 C10H14N2O9 [M + H]+ C10H15N2O9+ Amino acids and Peptides 0.978 Small peptides 0.992 Aminoacids 0.681 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.996 Amino acids and derivatives 0.995 N-acyl-alpha amino acids 0.692 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Amino acids and derivatives; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; N-acyl-alpha amino acids; Alpha amino acids; Amines; Primary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Aspartic acid and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 307.078 69 1.157 731118594179389255 731117553836750998 389 +1 C11H19NO7 [M + H]+ C11H20NO7+ Amino acids and Peptides 0.982 Amino acid glycosides 0.997 Cyanogenic glycosides 0.997 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.998 Glycosyl compounds 0.977 Cyanogenic glycosides 0.539 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 278.124 69 1.158 731118555570820646 731117553979357346 392 +1 C9H14N2O7 [M + H]+ C9H15N2O7+ Amino acids and Peptides 1.000 Small peptides 1.000 Dipeptides 0.998 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 1.000 Peptides 0.981 Dipeptides 0.946 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Dicarboxylic acids and derivatives; Amino acids and derivatives; Peptides; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; N-acyl-alpha amino acids; Amines; Primary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Aspartic acid and derivatives; Glutamic acid and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Dipeptides; Chemical entities 263.088 70 1.159 731118560775951932 731117554021300390 393 +1 C6H9BrN2O5 [M + H]+ C6H10BrN2O5+ Fatty acids 0.298 Fatty Acids and Conjugates 0.262 Halogenated fatty acids 0.557 Organohalogen compounds 0.998 Aryl halides 0.586 Aryl bromides 0.677 Aryl bromides 0.677 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Aryl bromides; Carboxylic acid derivatives; Carboxylic acids; Organobromides; Carbonyl compounds; Aryl halides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 268.978 70 1.160 731118590324823826 731117554063243434 394 +1 C15H22N2O6 [M + H]+ C15H23N2O6+ Alkaloids 0.515 Small peptides 0.301 Dipeptides 0.689 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.998 Amino acids, peptides, and analogues 0.936 Amino acids and derivatives 0.936 N-acyl-alpha amino acids and derivatives 0.538 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Primary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 327.156 70 1.168 731118595882276705 731117554142935218 396 +2 C12H18N4O5 [M + Na]+ C12H18N4NaO5+ Carbohydrates 0.967 Nucleosides 0.971 Purine nucleosides 0.892 Organic acids and derivatives 0.920 Carboxylic acids and derivatives 0.778 Amino acids, peptides, and analogues 0.704 Amino acids and derivatives 0.703 Alpha amino acids 0.601 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrimidines and pyrimidine derivatives; Imidazoles; Alcohols and polyols; Purines and purine derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Nucleosides, nucleotides, and analogues; Organooxygen compounds; Amino acids and derivatives; Azoles; Monoalkylamines; Carboxylic acids; Diazines; Pentoses; Monosaccharides; Secondary alcohols; Imidazopyrimidines; Carbonyl compounds; Glycosyl compounds; Glycosylamines; Substituted imidazoles; N-substituted imidazoles; Alpha amino acids; Amines; Primary amines; Tetrahydrofurans; 6-aminopurines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 321.116 70 1.175 731118582879934126 731117554184878262 397 +2 C14H25N5O5 [M + H]+ C14H26N5O5+ Carbohydrates 0.729 Small peptides 0.452 Aminoglycosides 0.276 Organic acids and derivatives 0.705 Carboxylic acids and derivatives 0.648 Amino acids, peptides, and analogues 0.667 Amino acids and derivatives 0.663 Alpha amino acids and derivatives 0.636 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monoalkylamines; Carboxylic acid derivatives; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Primary amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 344.192 71 1.175 731118568636077685 731117554239404218 398 +2 C13H20N6O3 [M + H]+ C13H21N6O3+ Carbohydrates 0.997 Nucleosides 0.998 Purine nucleosides 0.996 Nucleosides, nucleotides, and analogues 0.908 Purine nucleosides 0.668 Purine nucleosides 0.668 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrimidines and pyrimidine derivatives; Imidazoles; Alcohols and polyols; Purines and purine derivatives; Organonitrogen compounds; Nucleosides, nucleotides, and analogues; Organooxygen compounds; Azoles; Monoalkylamines; Purine nucleosides; Aminopyrimidines and derivatives; Diazines; Pentoses; Monosaccharides; Secondary alcohols; Imidazopyrimidines; Glycosyl compounds; Glycosylamines; Substituted imidazoles; N-substituted imidazoles; Amines; Primary amines; 1,2-diols; Tetrahydrofurans; 6-aminopurines; 6-alkylaminopurines; Imidolactams; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; 5'-deoxyribonucleosides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 309.166 71 1.178 731118670335367858 731117554281347262 399 +1 C14H21NO8 [M + H]+ C14H22NO8+ Amino acids and Peptides 0.930 Amino acid glycosides 0.994 Cyanogenic glycosides 0.990 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.997 Monosaccharides 0.947 Hexoses 0.910 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 332.135 71 1.181 731118584679290565 731117554335873218 400 +1 C10H12N2O8 [M + H]+ C10H13N2O8+ Amino acids and Peptides 0.827 Small peptides 0.816 Aminoacids 0.156 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.996 Amino acids, peptides, and analogues 0.963 Amino acids and derivatives 0.961 N-acyl-alpha amino acids 0.707 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; N-acyl-alpha amino acids; Organic oxides; Hydrocarbon derivatives; Amino acids; Aspartic acid and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 289.067 71 1.186 731118584960308943 731117554382010566 401 +1 C17H23NO9 [M + H]+ C17H24NO9+ Amino acids and Peptides 0.971 Amino acid glycosides 0.997 Cyanogenic glycosides 0.998 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.997 Glycosyl compounds 0.988 Cyanogenic glycosides 0.520 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Cyanogenic glycosides; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 386.145 71 1.187 731118599468406669 731117554419759306 402 +1 C11H18N8O2 [M + Na]+ C11H18N8NaO2+ Alkaloids 0.615 Pseudoalkaloids (transamidation) 0.309 Purine alkaloids 0.331 Organoheterocyclic compounds 0.945 Azoles 0.786 Azoles 0.786 Organic compounds; Organoheterocyclic compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Amines; Primary amines; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 317.143 72 1.198 731118581806192290 731117554461702350 403 +1 C11H17NO7 [M + H]+ C11H18NO7+ Amino acids and Peptides 0.974 Amino acid glycosides 0.996 Cyanogenic glycosides 0.997 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.997 Glycosyl compounds 0.967 Cyanogenic glycosides 0.565 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 276.108 72 1.199 731118591218210589 731117554499451090 404 +6 C7H6ClN3O3S [M + Na]+ C7H6ClN3NaO3S+ Alkaloids 0.552 Histidine alkaloids 0.573 Imidazole alkaloids 0.571 Organoheterocyclic compounds 0.995 Pyridines and derivatives 0.377 Halopyridines 0.673 2-halopyridines 0.620 2-halopyridines 0.620 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Aryl chlorides; Organic nitro compounds; Organochlorides; Carbonyl compounds; Aryl halides; Organic oxides; Halopyridines; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; 2-halopyridines; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 269.970 72 1.200 731118586369595114 731117554541394134 405 +1 C14H15NO7 [M + H]+ C14H16NO7+ Shikimates and Phenylpropanoids 0.454 Coumarins 0.859 Isocoumarins 0.479 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.998 Amino acids, peptides, and analogues 0.951 Amino acids and derivatives 0.950 N-acyl-alpha amino acids 0.723 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Lactones; Alpha amino acids and derivatives; Pyrans; Benzopyrans; Phenols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Pyranones and derivatives; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; N-acyl-alpha amino acids; Benzenoids; Acetamides; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 310.093 72 1.203 731118602605746073 731117554625280222 407 +1 C7H5NO5Se [M + H]+ C7H6NO5Se+ Amino acids and Peptides 0.750 Small peptides 0.757 Aminoacids 0.716 Organoheterocyclic compounds 0.454 Heteroaromatic compounds 0.608 Heteroaromatic compounds 0.608 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Organometallic compounds; Monocarboxylic acids and derivatives; Carboxylic acids; Organometalloid compounds; Carbonyl compounds; Selenoethers; Organoselenium compounds; Organic oxides; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 257.946 72 1.203 731118674022161104 731117554663028962 408 +2 C9H16N2O5 [M + Na]+ C9H16N2NaO5+ Amino acids and Peptides 0.994 Small peptides 0.980 Aminoacids 0.591 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.998 Amino acids, peptides, and analogues 0.936 Amino acids and derivatives 0.935 Alpha amino acids 0.722 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Alpha amino acids; Amines; Primary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 255.095 72 1.206 731118591880910645 731117554784663790 411 +1 C17H13NO8S2 [M + K]+ C17H13KNO8S2+ Amino acids and Peptides 0.786 β-lactams 0.515 Simple coumarins 0.089 Benzenoids 0.846 Benzene and substituted derivatives 0.631 Benzenesulfonyl compounds 0.571 Benzenesulfonyl compounds 0.571 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Sulfonyls; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Benzenesulfonyl compounds; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 461.973 72 1.206 731118620100188289 731117554826606834 412 +1 C7H5BClNO5 [M + K]+ C7H5BClKNO5+ Alkaloids 0.067 Small peptides 0.043 Aminoacids 0.029 Organoheterocyclic compounds 0.995 Furans 0.864 Furoic acid and derivatives 0.817 Furoic acid and derivatives 0.817 Organic compounds; Organoheterocyclic compounds; Furans; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Organometallic compounds; Boronic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Organometalloid compounds; Organochlorides; Organic salts; Organic oxides; Organic metalloid salts; Organic metal salts; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Organic nitrogen compounds; Furoic acid and derivatives; Chemical entities 266.962 72 1.207 731118606984599482 731117554868549878 413 +1 C9H13NO5 [M + H]+ C9H14NO5+ Amino acids and Peptides 0.492 Small peptides 0.330 Aminoacids 0.200 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.996 Amino acids, peptides, and analogues 0.675 Amino acids and derivatives 0.672 Alpha amino acids and derivatives 0.537 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 216.087 72 1.207 731118588802291452 731117554923075834 414 +2 C7H11NO7 [M + H]+ C7H12NO7+ Carbohydrates 0.688 Small peptides 0.407 Aminoacids 0.642 Organic acids and derivatives 0.988 Carboxylic acids and derivatives 0.989 Amino acids, peptides, and analogues 0.911 Amino acids and derivatives 0.910 Amino acids 0.902 Organic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Hydroxy fatty acids; Amino acids and derivatives; Monoalkylamines; Hydroxy acids and derivatives; Amino fatty acids; Monocarboxylic acids and derivatives; Carboxylic acids; Alpha hydroxy acids and derivatives; Monosaccharides; Secondary alcohols; Carbonyl compounds; Polyols; Amines; Primary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 222.061 73 1.208 731118595009861458 731117555019544834 416 +1 C7H8O7 [M + Na]+ C7H8NaO7+ Fatty acids 0.420 Phenolic acids (C6-C1) 0.607 Dicarboxylic acids 0.576 Organic acids and derivatives 0.996 Hydroxy acids and derivatives 0.586 Alpha hydroxy acids and derivatives 0.504 Alpha hydroxy acids and derivatives 0.504 Organic compounds; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Hydroxy acids and derivatives; Carboxylic acids; Alpha hydroxy acids and derivatives; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 227.017 73 1.209 731118596117157740 731117555069876486 417 +1 C9H9NO6 [M + H]+ C9H10NO6+ Alkaloids 0.507 Small peptides 0.071 Pyridine alkaloids 0.067 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.995 Amino acids, peptides, and analogues 0.594 Amino acids and derivatives 0.592 Alpha amino acids and derivatives 0.657 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 228.051 73 1.209 731118596708554615 731117555166345486 419 +1 C10H16N3O6S [M + H]+ C10H17N3O6S+ Amino acids and Peptides 0.985 Small peptides 0.998 Tripeptides 0.996 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 1.000 Peptides 0.999 Gamma-glutamyl peptides 0.998 Organic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Dicarboxylic acids and derivatives; Amino acids and derivatives; Peptides; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Alkylthiols; Secondary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; N-acyl-alpha amino acids; Alpha amino acids; Amines; Primary amines; Thiols; Gamma-glutamyl peptides; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Cysteine and derivatives; Glutamine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Oligopeptides; Chemical entities 307.084 73 1.212 731127103650501468 731117555208288530 420 +1 C14H21NO7 [M + H]+ C14H22NO7+ Amino acids and Peptides 0.830 Amino acid glycosides 0.971 Cyanogenic glycosides 0.979 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.998 Monosaccharides 0.961 Hexoses 0.863 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Monoalkylamines; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Amines; Primary amines; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 316.140 73 1.213 731118606464505775 731117555267008790 421 +2 C12H17N5O6 [M + H]+ C12H18N5O6+ Carbohydrates 0.655 Nucleosides 0.643 Purine nucleosides 0.730 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.998 Monosaccharides 0.993 Hexoses 0.795 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrimidines and pyrimidine derivatives; Imidazoles; Alcohols and polyols; Purines and purine derivatives; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Azoles; Purinones; Aminopyrimidines and derivatives; Diazines; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Imidazopyrimidines; Oxanes; Glycosyl compounds; Glycosylamines; O-glycosyl compounds; Polyols; Substituted imidazoles; N-substituted imidazoles; Amines; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 328.126 73 1.216 731119394511317994 731117555313146138 422 +1 C15H21NO10 [M + H]+ C15H22NO10+ Amino acids and Peptides 0.706 Amino acid glycosides 0.916 Cyanogenic glycosides 0.924 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.996 Monosaccharides 0.861 Hexoses 0.743 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Monocarboxylic acids and derivatives; Carboxylic acids; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 376.124 73 1.217 731118609182414800 731117555355089182 423 +1 C11H11NO4 [M + H]+ C11H12NO4+ Alkaloids 0.762 Tyrosine alkaloids 0.451 Phenylethylamines 0.483 Organoheterocyclic compounds 0.946 Furans 0.607 Furans 0.607 Organic compounds; Organoheterocyclic compounds; Furans; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 222.076 73 1.218 731118632376916221 731117555397032226 424 +3 C16H21NO4S2 [M + H]+ C16H22NO4S2+ Alkaloids 0.947 Tyrosine alkaloids 0.868 Phenylethylamines 0.707 Benzenoids 0.998 Phenol ethers 0.674 Anisoles 0.541 Anisoles 0.541 Organic compounds; Organosulfur compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organic acids and derivatives; Organosulfonic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Sulfonyls; Thioethers; Organosulfonamides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aminosulfonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 356.098 73 1.220 731118602718992294 731117555434780966 425 +3 C39H45NO10 [M + K]+ C39H45KNO10+ Terpenoids 0.332 Tyrosine alkaloids 0.285 Cyanogenic glycosides 0.246 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.923 Glycosyl compounds 0.763 O-glycosyl compounds 0.833 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 726.267 73 1.220 731119482860137610 731117555476724010 426 +1 C9H17NO4 [M]+ C9H18NO4+ Fatty acids 0.999 Fatty esters 0.994 Fatty acyl carnitines 1.000 Lipids and lipid-like molecules 0.972 Fatty Acyls 0.962 Fatty acid esters 0.598 Acyl carnitines 0.862 Acyl carnitines 0.862 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Quaternary ammonium salts; Carboxylic acid derivatives; Acyl carnitines; Carboxylic acid salts; Carboxylic acids; Carboxylic acid esters; Carbonyl compounds; Amines; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 204.123 73 1.223 731118612076484606 731117555522861358 427 +1 C16H24N4O4 [M + H]+ C16H25N4O4+ Amino acids and Peptides 0.861 Small peptides 0.781 Dipeptides 0.343 Organic acids and derivatives 0.996 Carboxylic acids and derivatives 0.989 Amino acids, peptides, and analogues 0.969 Amino acids and derivatives 0.968 Phenylalanine and derivatives 0.583 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenethylamines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acids; Benzenoids; Amines; Primary amines; Aralkylamines; Organic oxides; Hydrocarbon derivatives; Amino acids; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 337.188 73 1.223 731118607995426757 731117555560610098 428 +1 C15H19NO9 [M + H]+ C15H20NO9+ Alkaloids 0.919 Tyrosine alkaloids 0.988 Phenylethylamines 0.957 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.894 Glycosyl compounds 0.880 Phenolic glycosides 0.612 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Phenethylamines; Sugar acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Glucuronides; Monocarboxylic acids and derivatives; Carboxylic acids; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glucuronic acid derivatives; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; O-glucuronides; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 358.114 74 1.226 731119484189731988 731117555610941750 429 +5 C15H19N3O3S [M + K]+ C15H19KN3O3S+ Amino acids and Peptides 0.385 Small peptides 0.079 Pyridine alkaloids 0.046 Benzenoids 0.974 Benzene and substituted derivatives 0.895 Benzenesulfonamides 0.856 Benzenesulfonamides 0.856 Organic compounds; Organosulfur compounds; Benzenesulfonamides; Organic acids and derivatives; Carboxylic acids and derivatives; Organosulfonic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Sulfonyls; Organosulfonamides; Benzene and substituted derivatives; Benzenoids; Aminosulfonyl compounds; Organic oxides; Hydrocarbon derivatives; Benzenesulfonyl compounds; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 360.077 74 1.229 731118648789227954 731117555657079098 430 +1 C6H9F2N3O3 [M + K]+ C6H9F2KN3O3+ Carbohydrates 0.686 Nucleosides 0.769 Pyrimidine nucleosides 0.837 Organoheterocyclic compounds 0.928 Diazines 0.791 Pyrimidines and pyrimidine derivatives 0.849 Pyrimidones 0.893 Pyrimidones 0.893 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Lactams; Organic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Pyrimidones; Organooxygen compounds; Organic carbonic acids and derivatives; Ureas; Alkyl fluorides; Diazines; Organofluorides; Hydropyrimidines; Alkyl halides; Vinylogous amides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 248.025 74 1.229 731118614404323364 731117555745159486 431 +1 C18H21N3O3 [M + H]+ C18H22N3O3+ Alkaloids 0.980 Tyrosine alkaloids 0.797 Isoquinoline alkaloids 0.180 Organoheterocyclic compounds 0.887 Tetrahydroisoquinolines 0.584 Tetrahydroisoquinolines 0.584 Organic compounds; Organoheterocyclic compounds; Phenols; Organonitrogen compounds; Organooxygen compounds; Dialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tetrahydroisoquinolines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 328.166 74 1.230 731118657072978441 731117555791296834 432 +1 C9H16N2O5 [M + H]+ C9H17N2O5+ Amino acids and Peptides 0.989 Small peptides 0.998 Dipeptides 0.968 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.998 Peptides 0.578 Gamma-glutamyl amino acids 0.903 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Dicarboxylic acids and derivatives; Amino acids and derivatives; Peptides; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; N-acyl-alpha amino acids; Alpha amino acids; Amines; Primary amines; Gamma-glutamyl amino acids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Glutamine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Dipeptides; Chemical entities 233.114 74 1.232 731118615687780413 731117555837434182 433 +1 C25H31N5O8 [M + H]+ C25H32N5O8+ Alkaloids 0.681 Oligopeptides 0.466 Linear peptides 0.186 Benzenoids 0.988 Benzene and substituted derivatives 0.956 Phenethylamines 0.613 Phenethylamines 0.613 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Phenethylamines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 530.224 74 1.232 731118611271178216 731117555879377226 434 +1 C16H18N2O4 [M + H]+ C16H19N2O4+ Alkaloids 0.811 Tyrosine alkaloids 0.692 Phenylethylamines 0.157 Benzenoids 0.965 Phenol ethers 0.588 Anisoles 0.576 Anisoles 0.576 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Dialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 303.135 74 1.234 731118664740166224 731117555925514574 435 +2 C20H29N5O6 [M + H]+ C20H30N5O6+ Alkaloids 0.884 Oligopeptides 0.384 Linear peptides 0.160 Organic acids and derivatives 0.962 Carboxylic acids and derivatives 0.874 Amino acids, peptides, and analogues 0.594 Amino acids and derivatives 0.582 Alpha amino acids and derivatives 0.586 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenols; Phenethylamines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Primary amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 436.218 74 1.236 731118612206508046 731117555967457618 436 +1 C10H7NO5S [M + H]+ C10H8NO5S+ Amino acids and Peptides 0.240 β-lactams 0.041 Simple phenolic acids 0.019 Benzenoids 0.982 Benzenoids 0.982 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 254.011 74 1.236 731118618510547047 731117556009400662 437 +1 C10H21NO4S [M + Na]+ C10H21NNaO4S+ Amino acids and Peptides 0.495 Phloroglucinols 0.032 Dipeptides 0.017 Benzenoids 0.900 Benzene and substituted derivatives 0.805 Benzenesulfonyl compounds 0.589 Benzenesulfonyl compounds 0.589 Organic compounds; Organosulfur compounds; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Sulfonyls; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Benzenesulfonyl compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 274.108 74 1.236 731118620154714252 731117556051343706 438 +1 C11H19NO7 [M + H]+ C11H20NO7+ Amino acids and Peptides 0.996 Amino acid glycosides 0.999 Cyanogenic glycosides 0.999 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.998 Glycosyl compounds 0.970 Cyanogenic glycosides 0.816 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 278.124 74 1.236 731118617722017883 731117556093286750 439 +2 C14H14F2N4O3 [M + Na]+ C14H14F2N4NaO3+ Amino acids and Peptides 0.820 Small peptides 0.828 Aminoacids 0.192 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.986 Amino acids, peptides, and analogues 0.673 Amino acids and derivatives 0.671 Amino acids and derivatives 0.671 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Halobenzenes; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Anilides; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Carboxylic acids; Organofluorides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 347.091 74 1.237 731118630262986983 731117556131035490 440 +1 C12H14N2O5 [M + H]+ C12H15N2O5+ Amino acids and Peptides 0.440 Small peptides 0.819 Dipeptides 0.313 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.941 Amino acids and derivatives 0.940 N-acyl-alpha amino acids 0.879 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ketones; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; N-acyl-alpha amino acids; Benzenoids; Aryl ketones; Acetamides; Organic oxides; Hydrocarbon derivatives; Alkyl-phenylketones; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 267.098 74 1.238 731118624214800582 731117556172978534 441 +1 C11H14N4O2 [M + H]+ C11H15N4O2+ Amino acids and Peptides 1.000 Small peptides 1.000 Dipeptides 0.990 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 1.000 Amino acids and derivatives 1.000 Alpha amino acids and derivatives 1.000 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Imidazoles; Lactams; Piperazines; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Dioxopiperazines; Carbonyl compounds; Diazinanes; N-alkylpiperazines; 2,5-dioxopiperazines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 235.119 74 1.238 731119485007621297 731117556210727274 442 +1 C20H33NO13 [M + H]+ C20H34NO13+ Amino acids and Peptides 0.492 Phenylethanoids (C6-C2) 0.713 Phenylethanoids 0.716 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.999 Disaccharides 0.749 Disaccharides 0.749 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Catechols; Tyrosols and derivatives; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Benzenediols; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 496.203 74 1.240 731118620175685783 731117556252670318 443 +1 C20H33NO11 [M + H]+ C20H34NO11+ Amino acids and Peptides 0.484 Amino acid glycosides 0.568 Cyanogenic glycosides 0.420 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.990 Glycosyl compounds 0.977 O-glycosyl compounds 0.972 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Phenols; Catechols; Tyrosols and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Benzenediols; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 464.213 75 1.244 731118620855163056 731117556298807666 444 +1 C16H16N2O3 [M + H]+ C16H17N2O3+ Alkaloids 0.885 Anthranilic acid alkaloids 0.284 Benzodiazepine alkaloids 0.125 Benzenoids 0.997 Benzene and substituted derivatives 0.957 Benzoyl derivatives 0.750 Benzoyl derivatives 0.750 Organic compounds; Organoheterocyclic compounds; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl ketones; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 285.124 75 1.244 731118637221337416 731117556340750710 445 +1 C11H17N3O4 [M + H]+ C11H18N3O4+ Amino acids and Peptides 0.670 Small peptides 0.806 Dipeptides 0.255 Organic acids and derivatives 0.996 Carboxylic acids and derivatives 0.989 Amino acids, peptides, and analogues 0.887 Amino acids and derivatives 0.886 Alpha amino acids and derivatives 0.786 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Piperazines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Tertiary carboxylic acid amides; Carbonyl compounds; Diazinanes; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 256.129 75 1.245 731118639905692011 731117556395276666 446 +1 C8H15NO5 [M + H]+ C8H16NO5+ Amino acids and Peptides 0.657 Small peptides 0.472 Aminoacids 0.238 Organic acids and derivatives 0.989 Carboxylic acids and derivatives 0.979 Amino acids, peptides, and analogues 0.674 Amino acids and derivatives 0.671 Amino acids and derivatives 0.671 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 206.103 75 1.247 731118634100775176 731117556441414014 447 +1 C15H21NO7 [M + H]+ C15H22NO7+ Amino acids and Peptides 0.853 Amino acid glycosides 0.986 Cyanogenic glycosides 0.990 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.997 Monosaccharides 0.982 Hexoses 0.918 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 328.140 75 1.248 731118636873210162 731117556491745666 448 +2 C19H27N5O6 [M + H]+ C19H28N5O6+ Alkaloids 0.919 Tyrosine alkaloids 0.344 Phenylethylamines 0.154 Organic acids and derivatives 0.964 Carboxylic acids and derivatives 0.880 Amino acids, peptides, and analogues 0.530 Amino acids and derivatives 0.519 Alpha amino acids and derivatives 0.530 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenols; Phenethylamines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 422.203 75 1.248 731118634771863828 731117556571437446 449 +1 C17H14N4O2S2 [M + K]+ C17H14KN4O2S2+ Alkaloids 0.255 Coumarins 0.040 Cyclamides 0.022 Organosulfur compounds 0.918 Thioethers 0.599 Aryl thioethers 0.640 Alkylarylthioethers 0.597 Alkylarylthioethers 0.597 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Thioethers; Benzene and substituted derivatives; Benzenoids; Sulfenyl compounds; Alkylarylthioethers; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Aryl thioethers; Organic nitrogen compounds; Chemical entities 409.020 75 1.249 731118735779093876 731117556613380490 451 +1 C16H16N2O5 [M + H]+ C16H17N2O5+ Alkaloids 0.754 Small peptides 0.241 Aminoacids 0.261 Organic acids and derivatives 0.987 Carboxylic acids and derivatives 0.974 Amino acids, peptides, and analogues 0.784 Amino acids and derivatives 0.782 Alpha amino acids 0.758 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Alpha amino acids; Benzenoids; Amines; Primary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 317.114 75 1.250 731118623933782203 731117556655323534 452 +1 C11H12N2O3 [M + H]+ C11H13N2O3+ Amino acids and Peptides 0.989 Small peptides 0.993 Aminoacids 0.993 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.997 Amino acids and derivatives 0.997 Alpha amino acids 0.963 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrroles; Phenols; Tryptamines and derivatives; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monoalkylamines; Monocarboxylic acids and derivatives; Carboxylic acids; Indolyl carboxylic acids and derivatives; Serotonins; Carbonyl compounds; Substituted pyrroles; Alpha amino acids; Benzenoids; Amines; Primary amines; Indoles; Aralkylamines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Hydroxyindoles; Amino acids; 3-alkylindoles; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 221.093 75 1.250 731118636084680990 731117556693072274 453 +1 C16H18N2O3 [M + H]+ C16H19N2O3+ Alkaloids 0.692 Tyrosine alkaloids 0.559 Cinnamic acid amides 0.500 Benzenoids 0.996 Phenol ethers 0.784 Anisoles 0.758 Anisoles 0.758 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 287.140 75 1.251 731118739277143423 731117556730821014 454 +1 C14H12Cl2N4O3 [M + H]+ C14H13Cl2N4O3+ Alkaloids 0.586 Anthranilic acid alkaloids 0.041 Purine alkaloids 0.078 Benzenoids 0.943 Phenol ethers 0.567 Phenol ethers 0.567 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Aryl chlorides; Diazines; Organochlorides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 355.035 75 1.251 731118642103507328 731117556772764058 455 +1 C14H17NO6 [M + H]+ C14H18NO6+ Alkaloids 0.362 Tyrosine alkaloids 0.143 Phenylethylamines 0.039 Benzenoids 0.952 Benzene and substituted derivatives 0.794 Benzoic acids and derivatives 0.562 Methoxybenzoic acids and derivatives 0.513 Methoxybenzoic acids and derivatives 0.513 Organic compounds; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Methoxybenzoic acids and derivatives; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 296.114 75 1.252 731118666308835954 731117556827290014 456 +1 C19H19FN8O5 [M + H]+ C19H20FN8O5+ Amino acids and Peptides 0.605 Small peptides 0.676 Dipeptides 0.099 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.987 Amino acids and derivatives 0.986 N-acyl-alpha amino acids and derivatives 0.516 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Halobenzenes; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Azoles; Monoalkylamines; Carboxylic acid amides; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Organofluorides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acids; Benzenoids; Amines; Primary amines; Aryl halides; Fatty Acyls; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Amino acids; Glutamine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 459.155 75 1.252 731118679659305731 731117556869233058 457 +1 C19H31NO11 [M + H]+ C19H32NO11+ Amino acids and Peptides 0.471 Amino acid glycosides 0.761 Cyanogenic glycosides 0.738 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.995 Disaccharides 0.511 Disaccharides 0.511 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Monosaccharides; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 450.198 75 1.253 731118638148278624 731117556974090666 459 +1 C6H14N4O5 [M + Na]+ C6H14N4NaO5+ Amino acids and Peptides 0.998 Small peptides 0.996 Aminoacids 0.995 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.996 Amino acids, peptides, and analogues 0.983 Amino acids and derivatives 0.982 Alpha amino acids 0.911 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monoalkylamines; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Alpha amino acids; Amines; Primary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 245.086 75 1.253 731118644297128332 731117557016033710 460 +1 C4H8N4O4 [M + K]+ C4H8KN4O4+ Alkaloids 0.441 Small peptides 0.298 Imidazole alkaloids 0.216 Organic 1,3-dipolar compounds 0.924 Allyl-type 1,3-dipolar organic compounds 0.909 Organic nitro compounds 0.921 C-nitro compounds 0.679 C-nitro compounds 0.679 Organic compounds; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Organic nitro compounds; Organic oxoazanium compounds; Organic zwitterions; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Propargyl-type 1,3-dipolar organic compounds; Organic oxides; C-nitro compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 215.017 75 1.253 731118626081265873 731117557066365362 461 +1 C16H16N2O4 [M + H]+ C16H17N2O4+ Alkaloids 0.990 Tyrosine alkaloids 0.652 Isoquinoline alkaloids 0.081 Benzenoids 0.989 Phenols 0.887 Benzenediols 0.510 Benzenediols 0.510 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Benzenediols; Benzene and substituted derivatives; Benzenoids; Amines; Secondary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 301.119 75 1.253 731118649841998266 731117557108308406 462 +1 C13H12N4O7S2 [M + K]+ C13H12KN4O7S2+ Amino acids and Peptides 0.750 β-lactams 0.277 Cyclamides 0.208 Organoheterocyclic compounds 0.956 Azoles 0.600 Azoles 0.600 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carbonyl compounds; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 438.979 75 1.253 731119189107861876 731117557162834362 463 +1 C20H32N2O11 [M + H]+ C20H33N2O11+ Alkaloids 0.740 Tyrosine alkaloids 0.938 Phenylethylamines 0.431 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.904 Glycosyl compounds 0.921 O-glycosyl compounds 0.862 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Catechols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Benzenediols; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 477.209 75 1.253 731119192870152587 731117557208971710 464 +1 C13H15NO6 [M + H]+ C13H16NO6+ Alkaloids 0.636 Tyrosine alkaloids 0.608 Phenylethylamines 0.233 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.993 Amino acids and derivatives 0.993 Phenylalanine and derivatives 0.567 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenols; Phenethylamines; Amphetamines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acids; Carbonyl compounds; Dialkylamines; Benzene and substituted derivatives; Alpha amino acids; Benzenoids; Amines; Secondary amines; Phenylpropanoic acids; Aralkylamines; Organic oxides; Hydrocarbon derivatives; Amino acids; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 282.098 75 1.254 731118642019621238 731117557313829318 466 +1 C6H8O7 [M + H3N + H]+ C6H12NO7+ Fatty acids 0.866 Fatty Acids and Conjugates 0.914 Dicarboxylic acids 0.732 Organic acids and derivatives 0.998 Hydroxy acids and derivatives 0.718 Alpha hydroxy acids and derivatives 0.578 Alpha hydroxy acids and derivatives 0.578 Organic compounds; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Hydroxy acids and derivatives; Carboxylic acids; Alpha hydroxy acids and derivatives; Tertiary alcohols; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 210.061 75 1.255 731118668519234185 731117557359966666 467 +3 C11H17N9O [M + Na]+ C11H17N9NaO+ Alkaloids 0.922 Pseudoalkaloids (transamidation) 0.823 Purine alkaloids 0.893 Organoheterocyclic compounds 0.999 Imidazopyrimidines 0.668 Purines and purine derivatives 0.749 6-aminopurines 0.781 6-aminopurines 0.781 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Imidazoles; Oxazinanes; Purines and purine derivatives; Organonitrogen compounds; Organooxygen compounds; Morpholines; Azoles; Dialkyl ethers; Aminopyrimidines and derivatives; Diazines; Imidazopyrimidines; Amines; Primary amines; Tertiary amines; Tertiary alkylarylamines; 6-aminopurines; Imidolactams; Dialkylarylamines; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 314.145 75 1.255 731118702295964729 731117557401909710 468 +2 C12H19NO6 [M + K]+ C12H19KNO6+ Amino acids and Peptides 0.885 Small peptides 0.174 Mycosporine and Mycosporine-like amino acids 0.149 Organic acids and derivatives 0.984 Carboxylic acids and derivatives 0.975 Amino acids, peptides, and analogues 0.846 Amino acids and derivatives 0.845 Alpha amino acids and derivatives 0.807 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 312.083 75 1.256 731118647317027237 731117557452241362 469 +1 C12H15NO4S [M + CH2O2 + H]+ C13H18NO6S+ Amino acids and Peptides 0.563 Small peptides 0.141 Dipeptides 0.096 Organic acids and derivatives 0.960 Carboxylic acids and derivatives 0.913 Amino acids, peptides, and analogues 0.666 Amino acids and derivatives 0.667 Alpha amino acids and derivatives 0.556 Organic compounds; Organosulfur compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Thioethers; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Sulfenyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 316.086 75 1.256 731118653985970645 731117557494184406 470 +1 C10H21N5O5 [M + K]+ C10H21KN5O5+ Carbohydrates 0.956 Aminosugars and aminoglycosides 0.567 Purine nucleosides 0.311 Organic acids and derivatives 0.684 Carboxylic acids and derivatives 0.522 Amino acids, peptides, and analogues 0.633 Amino acids and derivatives 0.629 Alpha amino acids and derivatives 0.688 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Amino acids and derivatives; Monoalkylamines; Hexoses; Monosaccharides; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; Polyols; Amines; Primary amines; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 330.119 75 1.256 731119196649220525 731117557670345186 473 +1 C11H13NO4 [M + H]+ C11H14NO4+ Alkaloids 0.999 Tyrosine alkaloids 0.996 Phenylethylamines 0.799 Organic acids and derivatives 0.990 Carboxylic acids and derivatives 0.994 Amino acids, peptides, and analogues 0.991 Amino acids and derivatives 0.991 Alpha amino acids 0.967 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Dialkylamines; Alpha amino acids; Benzenoids; Amines; Secondary amines; Tetrahydroisoquinolines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 224.092 75 1.256 731118653025475013 731117557720676838 474 +1 C14H17NO7 [M + H]+ C14H18NO7+ Alkaloids 0.670 Amino acid glycosides 0.601 Cyanogenic glycosides 0.782 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.948 Monosaccharides 0.893 Hexoses 0.740 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 312.108 75 1.257 731118682092002102 731117557846505966 476 +1 C18H14N2O3S3 [M + K]+ C18H14KN2O3S3+ Amino acids and Peptides 0.699 Nicotinic acid alkaloids 0.042 Pyridine alkaloids 0.042 Benzenoids 0.616 Benzenoids 0.616 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Thiophenes; Lactams; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 440.982 75 1.257 731119131163551895 731117557913614834 477 +1 C11H20N2O3 [M + H]+ C11H21N2O3+ Fatty acids 0.560 Ornithine alkaloids 0.439 Pyrrolidine alkaloids 0.260 Organic acids and derivatives 0.996 Carboxylic acids and derivatives 0.993 Amino acids, peptides, and analogues 0.825 Amino acids and derivatives 0.825 Amino acids 0.594 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 229.155 75 1.257 731118653809809868 731117558043638266 479 +2 C20H35NO11 [M + H]+ C20H36NO11+ Amino acids and Peptides 0.557 Amino acid glycosides 0.574 Cyanogenic glycosides 0.440 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.992 Glycosyl compounds 0.980 O-glycosyl compounds 0.978 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Phenols; Catechols; Tyrosols and derivatives; Ethers; Organic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Monoalkylamines; Benzenediols; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 466.229 75 1.258 731118654770305535 731117558135912962 481 +2 C12H17NO6 [M - H2O + H]+ C12H16NO5+ Alkaloids 0.967 Tyrosine alkaloids 0.795 Phenylethylamines 0.618 Benzenoids 0.908 Phenols 0.615 1-hydroxy-2-unsubstituted benzenoids 0.636 1-hydroxy-2-unsubstituted benzenoids 0.636 Organic compounds; Alcohols and polyols; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acid amides; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 254.103 75 1.258 731118675729242844 731117558173661702 482 +1 C12H16N2O3 [M + H]+ C12H17N2O3+ Alkaloids 0.920 Tyrosine alkaloids 0.885 Phenylethylamines 0.762 Organic acids and derivatives 0.940 Carboxylic acids and derivatives 0.926 Amino acids, peptides, and analogues 0.688 Amino acids and derivatives 0.687 Amino acids and derivatives 0.687 Organic compounds; Amino acids, peptides, and analogues; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Primary amines; Aralkylamines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 237.124 76 1.259 731118686349220729 731117558215604746 483 +2 C17H18N6O5 [M + H]+ C17H19N6O5+ Carbohydrates 0.679 Nucleosides 0.659 Purine nucleosides 0.606 Organoheterocyclic compounds 0.992 Imidazopyrimidines 0.716 Purines and purine derivatives 0.786 Purines and purine derivatives 0.786 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Imidazoles; Phenols; Purines and purine derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Azoles; Diazines; Imidazopyrimidines; Carbonyl compounds; Benzene and substituted derivatives; Substituted imidazoles; N-substituted imidazoles; Benzenoids; Amines; Secondary alkylarylamines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 387.141 76 1.259 731119132543477925 731117558253353486 484 +1 C13H14N2O6 [M + H]+ C13H15N2O6+ Alkaloids 0.498 Nicotinic acid alkaloids 0.490 Pyridine alkaloids 0.490 Organoheterocyclic compounds 0.936 Heteroaromatic compounds 0.896 Heteroaromatic compounds 0.896 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 295.093 76 1.259 731118657945393700 731117558295296530 485 +1 C14H17NO9 [M + H]+ C14H18NO9+ Alkaloids 0.564 Tyrosine alkaloids 0.539 Cyanogenic glycosides 0.379 Organic acids and derivatives 0.716 Carboxylic acids and derivatives 0.812 Amino acids, peptides, and analogues 0.412 Amino acids and derivatives 0.412 Amino acids 0.501 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Sugar acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Hydroxy acids and derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Beta hydroxy acids and derivatives; Carbonyl compounds; Oxanes; Glucuronic acid derivatives; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Amines; O-glucuronides; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 344.098 76 1.259 731118661112093231 731117558333045270 486 +1 C28H49NO23 [M + H]+ C28H50NO23+ Carbohydrates 0.998 Aminosugars and aminoglycosides 0.837 Aminosugars 0.747 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.974 Sugar acids and derivatives 0.780 N-acylneuraminic acids 0.687 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Pyrans; Alcohols and polyols; Acylaminosugars; Sugar acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Glucuronides; Carboxylic acid amides; Hemiacetals; Carboxylic acid derivatives; Amino sugars; Carboxylic acids; Carboxylic acid esters; Neuraminic acids and derivatives; Sugar amino acids and derivatives; Acetals; Secondary alcohols; Secondary carboxylic acid amides; Pyranoid amino acids and derivatives; Carbonyl compounds; Oxanes; Glucuronic acid derivatives; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; N-acyl-alpha-hexosamines; Polyols; C-glucuronides; N-acylneuraminic acids; N-acylneuraminic acids and derivatives; Neuraminic acids; Aminosaccharides; Fatty Acyls; Acetamides; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Ketals; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 768.278 76 1.259 731119193927117206 731117558374988314 487 +1 C12H14N2O2 [M + H]+ C12H15N2O2+ Alkaloids 0.996 Tryptophan alkaloids 0.690 Carboline alkaloids 0.204 Organoheterocyclic compounds 0.993 Indoles and derivatives 0.640 Indoles and derivatives 0.640 Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dialkylamines; Benzenoids; Amines; Secondary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 219.113 76 1.259 731118662638819910 731117558416931358 488 +1 C11H15NO7 [M + H]+ C11H16NO7+ Carbohydrates 0.692 Aminosugars and aminoglycosides 0.381 Aminosugars 0.297 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Alcohols and polyols 0.647 Secondary alcohols 0.560 Secondary alcohols 0.560 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Secondary alcohols; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 274.093 76 1.260 731118682318494528 731117558458874402 489 +1 C16H14N2O6 [M + H]+ C16H15N2O6+ Alkaloids 0.509 Polycyclic aromatic polyketides 0.148 Anthraquinones and anthrones 0.173 Organic acids and derivatives 0.957 Carboxylic acids and derivatives 0.770 Amino acids, peptides, and analogues 0.517 Amino acids and derivatives 0.517 Amino acids 0.509 Organic compounds; Amino acids, peptides, and analogues; Ketones; Alcohols and polyols; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monoalkylamines; Carboxylic acids; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Primary amines; Aryl ketones; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 331.093 76 1.260 731118685522942819 731117558505011750 490 +1 C12H27NO8 [M + H]+ C12H28NO8+ Amino acids and Peptides 0.704 Amino acid glycosides 0.856 Cyanogenic glycosides 0.693 Lipids and lipid-like molecules 0.422 Fatty Acyls 0.319 Fatty acyl glycosides 0.525 Fatty acyl glycosides of mono- and disaccharides 0.577 Fatty acyl glycosides of mono- and disaccharides 0.577 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Monoalkylamines; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Amines; Primary amines; Fatty acyl glycosides of mono- and disaccharides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 314.182 76 1.260 731118665906182747 731117558546954794 491 +1 C11H14N2O3 [M + H]+ C11H15N2O3+ Alkaloids 0.713 Tyrosine alkaloids 0.087 Simple indole alkaloids 0.115 Organic acids and derivatives 0.974 Carboxylic acids and derivatives 0.852 Carboxylic acid derivatives 0.812 Carboxylic acid amides 0.782 N-acetyl-2-arylethylamines 0.915 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Acetamides; Organic oxides; Hydrocarbon derivatives; N-acetyl-2-arylethylamines; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 223.108 76 1.260 731118666392722044 731117558668589622 494 +1 C10H13N5O4 [M + H]+ C10H14N5O4+ Carbohydrates 1.000 Nucleosides 1.000 Purine nucleosides 0.999 Nucleosides, nucleotides, and analogues 0.993 Purine nucleosides 0.979 Purine nucleosides 0.979 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrimidines and pyrimidine derivatives; Imidazoles; Alcohols and polyols; Purines and purine derivatives; Organonitrogen compounds; Primary alcohols; Nucleosides, nucleotides, and analogues; Organooxygen compounds; Azoles; Purine nucleosides; Aminopyrimidines and derivatives; Diazines; Pentoses; Monosaccharides; Secondary alcohols; Imidazopyrimidines; Glycosyl compounds; Glycosylamines; Substituted imidazoles; N-substituted imidazoles; Amines; Primary amines; Tetrahydrofurans; 6-aminopurines; Imidolactams; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 268.104 76 1.260 731118683320933196 731117558584703534 492 +1 C20H29NO12 [M + H]+ C20H30NO12+ Amino acids and Peptides 0.917 Amino acid glycosides 0.953 Cyanogenic glycosides 0.939 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.999 Glycosyl compounds 0.993 Cyanogenic glycosides 0.913 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Cyanogenic glycosides; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 476.177 76 1.260 731118688903551887 731117558626646578 493 +1 C12H15NO4 [M + H]+ C12H16NO4+ Alkaloids 0.999 Tyrosine alkaloids 0.995 Phenylethylamines 0.979 Organic acids and derivatives 0.361 Carboxylic acids and derivatives 0.517 Amino acids, peptides, and analogues 0.617 Amino acids and derivatives 0.617 Amino acids 0.629 Organic compounds; Amino acids, peptides, and analogues; Phenols; Catechols; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monoalkylamines; Carboxylic acids; Benzenediols; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Primary amines; Aralkylamines; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 238.108 76 1.261 731118672256359102 731117558714726970 495 +2 C18H15N5O5 [M + H]+ C18H16N5O5+ Alkaloids 0.623 Coumarins 0.204 Simple coumarins 0.148 Benzenoids 0.992 Benzene and substituted derivatives 0.720 Benzene and substituted derivatives 0.720 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 382.114 76 1.261 731119196712135097 731117558756670014 496 +1 C13H11NO3 [M + H]+ C13H12NO3+ Alkaloids 0.944 Nicotinic acid alkaloids 0.637 Pyridine alkaloids 0.636 Organoheterocyclic compounds 0.903 Pyridines and derivatives 0.522 Pyridines and derivatives 0.522 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 230.081 76 1.261 731118676052204269 731117558802807362 497 +1 C24H31NO8 [M + H]+ C24H32NO8+ Alkaloids 0.995 Tyrosine alkaloids 0.992 Isoquinoline alkaloids 0.722 Organic acids and derivatives 0.385 Carboxylic acids and derivatives 0.568 Amino acids, peptides, and analogues 0.358 Amino acids and derivatives 0.357 Amino acids 0.612 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Ethers; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Monocarboxylic acids and derivatives; Carboxylic acids; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Trialkylamines; Polyols; Benzenoids; Amines; Organic cations; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Amino acids; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 462.213 76 1.261 731118693798304678 731117558844750406 498 +1 C7H11NO6 [M + Na]+ C7H11NNaO6+ Amino acids and Peptides 0.999 Small peptides 0.998 Aminoacids 0.998 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.996 Amino acids and derivatives 0.996 Alpha amino acids 0.949 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Short-chain hydroxy acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Amino acids and derivatives; Monoalkylamines; Hydroxy acids and derivatives; Carboxylic acids; Secondary alcohols; Beta hydroxy acids and derivatives; Carbonyl compounds; Alpha amino acids; Amines; Primary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 228.048 76 1.261 731118678380043000 731117558882499146 499 +1 C13H14FN5O7 [M + K]+ C13H14FKN5O7+ Carbohydrates 0.958 Nucleosides 0.973 Pyrimidine nucleosides 0.890 Organoheterocyclic compounds 0.990 Diazines 0.749 Pyrimidines and pyrimidine derivatives 0.764 Pyrimidones 0.822 Pyrimidones 0.822 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Lactams; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Nucleosides, nucleotides, and analogues; Pyrimidones; Organooxygen compounds; Organic carbonic acids and derivatives; Aryl fluorides; Diazines; Organofluorides; Hydropyrimidines; Aryl halides; Vinylogous amides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 410.051 76 1.261 731118700127509513 731117559088020062 504 +2 C9H12N4O2 [M + Na]+ C9H12N4NaO2+ Amino acids and Peptides 0.819 Small peptides 0.888 Dipeptides 0.323 Organoheterocyclic compounds 0.962 Azoles 0.594 Azoles 0.594 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid derivatives; Carbonyl compounds; Amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 231.084 76 1.261 731118766053580373 731117558924442190 500 +4 C12H14N4O6S3 [M + H]+ C12H15N4O6S3+ Amino acids and Peptides 0.391 Pseudoalkaloids (transamidation) 0.030 Cyclamides 0.312 Organoheterocyclic compounds 0.972 Triazines 0.579 1,3,5-triazines 0.516 1,3,5-triazines 0.516 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Triazines; Organic acids and derivatives; Organosulfonic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Sulfonyls; Aminosulfonyl compounds; Organic oxides; 1,3,5-triazines; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 407.015 76 1.261 731118772382785143 731117559046077018 503 +1 C13H16N4O6 [M + H]+ C13H17N4O6+ Carbohydrates 0.999 Nucleosides 0.998 Purine nucleosides 0.978 Nucleosides, nucleotides, and analogues 0.952 Purine nucleosides 0.559 Purine nucleosides 0.559 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrimidines and pyrimidine derivatives; Imidazoles; Alcohols and polyols; Purines and purine derivatives; Hypoxanthines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Nucleosides, nucleotides, and analogues; Pyrimidones; Organooxygen compounds; Azoles; Purine nucleosides; Purinones; Carboxylic acid derivatives; Diazines; Pentoses; 6-oxopurines; Monosaccharides; Secondary alcohols; Imidazopyrimidines; Glycosyl compounds; Glycosylamines; Substituted imidazoles; N-substituted imidazoles; Tetrahydrofurans; Vinylogous amides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 325.114 76 1.261 731118806306316337 731117558962190930 501 +1 C11H12N4O7S2 [M + Na]+ C11H12N4NaO7S2+ Amino acids and Peptides 0.958 β-lactams 0.950 Cephalosporins 0.838 Organic acids and derivatives 0.986 Carboxylic acids and derivatives 0.973 Amino acids, peptides, and analogues 0.749 Amino acids and derivatives 0.749 Alpha amino acids and derivatives 0.581 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Thiadiazoles; Azetidines; Lactams; Beta lactams; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Thioethers; Carboxylic acids; 1,3-thiazines; Tertiary carboxylic acid amides; Thiohemiaminal derivatives; Carbonyl compounds; Amines; Sulfenyl compounds; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 399.005 76 1.261 731119310981753582 731117559004133974 502 +1 C12H20N2O3 [M + H]+ C12H21N2O3+ Amino acids and Peptides 0.712 Small peptides 0.873 Aminoacids 0.630 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.949 Amino acids and derivatives 0.948 N-acyl-alpha amino acids 0.504 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; N-acyl-alpha amino acids; Pyrrolidine carboxylic acids; Amines; Tertiary amines; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 241.155 76 1.262 731118679818689295 731117559243209322 507 +2 C15H15N5O5 [M + H]+ C15H16N5O5+ Alkaloids 0.907 Nucleosides 0.374 Purine alkaloids 0.338 Organoheterocyclic compounds 0.983 Imidazopyrimidines 0.812 Purines and purine derivatives 0.850 Purines and purine derivatives 0.850 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Imidazoles; Phenols; Catechols; Purines and purine derivatives; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Organic nitro compounds; Benzenediols; Diazines; Organic oxoazanium compounds; Imidazopyrimidines; Benzene and substituted derivatives; Substituted imidazoles; N-substituted imidazoles; Benzenoids; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Propargyl-type 1,3-dipolar organic compounds; Organic oxides; C-nitro compounds; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 346.114 76 1.262 731118807413612626 731117559289346670 508 +1 C11H11N3O2 [M + H]+ C11H12N3O2+ Alkaloids 0.944 Nicotinic acid alkaloids 0.615 Pyridine alkaloids 0.615 Organoheterocyclic compounds 0.948 Heteroaromatic compounds 0.843 Heteroaromatic compounds 0.843 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Primary carboxylic acid amides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 218.093 76 1.263 731118681399941923 731117559335484018 509 +1 C22H39NO18 [M + H]+ C22H40NO18+ Carbohydrates 1.000 Saccharides 0.961 Aminosugars 0.897 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.995 Sugar acids and derivatives 0.609 N-acylneuraminic acids 0.717 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Acylaminosugars; Oligosaccharides; Sugar acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Glucuronides; Carboxylic acid amides; Hemiacetals; Carboxylic acid derivatives; Amino sugars; Carboxylic acids; Carboxylic acid esters; Neuraminic acids and derivatives; Sugar amino acids and derivatives; Acetals; Secondary alcohols; Secondary carboxylic acid amides; Pyranoid amino acids and derivatives; Carbonyl compounds; Oxanes; Glucuronic acid derivatives; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; N-acyl-alpha-hexosamines; Polyols; C-glucuronides; N-acylneuraminic acids; N-acylneuraminic acids and derivatives; Neuraminic acids; Aminosaccharides; Acetamides; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Ketals; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 606.225 76 1.263 731118684918963031 731117559415175802 511 +1 C16H22O11 [M + H]+ C16H23O11+ Carbohydrates 0.653 Saccharides 0.515 Secoiridoid monoterpenoids 0.313 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.895 Monosaccharides 0.711 Monosaccharides 0.711 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 391.124 76 1.263 731118705869511763 731117559377427062 510 +2 C18H31NO9 [M + H]+ C18H32NO9+ Carbohydrates 0.206 Tyrosine alkaloids 0.651 Cyanogenic glycosides 0.298 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.968 Monosaccharides 0.866 Hexoses 0.572 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Monoalkylamines; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Amines; Primary amines; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 406.208 76 1.263 731118885419279131 731117559494867586 513 +2 C17H16N2O5 [M + C2H3N + H]+ C19H20N3O5+ Alkaloids 0.312 Coumarins 0.121 Simple coumarins 0.062 Benzenoids 0.993 Phenols 0.780 1-hydroxy-2-unsubstituted benzenoids 0.788 1-hydroxy-2-unsubstituted benzenoids 0.788 Organic compounds; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 370.140 76 1.264 731118694016408498 731117559536810630 514 +1 C14H23NO9S [M + H]+ C14H24NO9S+ Amino acids and Peptides 1.000 Amino acid glycosides 1.000 Cyanogenic glycosides 0.988 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.996 Monosaccharides 0.951 Hexoses 0.878 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Thioacetals; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; Monothioacetals; Thioglycosides; O-glycosyl compounds; Polyols; Sulfenyl compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 382.117 76 1.264 731118696180669402 731117559616502414 516 +1 C16H15N5O8 [M + H]+ C16H16N5O8+ Carbohydrates 0.632 Nucleosides 0.794 Purine nucleosides 0.522 Organic oxygen compounds 0.999 Organooxygen compounds 0.992 Carbohydrates and carbohydrate conjugates 0.446 Glycosyl compounds 0.554 Glycosylamines 0.722 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Imidazoles; Phenols; Catechols; Purines and purine derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Nucleosides, nucleotides, and analogues; Organooxygen compounds; Azoles; Benzenediols; Diazines; Imidazopyrimidines; Carbonyl compounds; Glycosyl compounds; Glycosylamines; Benzene and substituted derivatives; Substituted imidazoles; N-substituted imidazoles; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 406.099 76 1.264 731118720671210751 731117559662639762 517 +1 C12H23N5O4 [M + H]+ C12H24N5O4+ Amino acids and Peptides 0.984 Small peptides 0.995 Dipeptides 0.831 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.999 Amino acids and derivatives 0.999 N-acyl-L-alpha-amino acids 0.507 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Guanidines; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; N-acyl-alpha amino acids; Carboximidamides; Organic 1,3-dipolar compounds; Propargyl-type 1,3-dipolar organic compounds; Fatty Acyls; Acetamides; Organic oxides; N-acyl-L-alpha-amino acids; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 302.183 76 1.264 731118724563524896 731117559712971414 518 +4 C4H5NO4S [M + K]+ C4H5KNO4S+ Amino acids and Peptides 0.999 Small peptides 1.000 Aminoacids 1.000 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.994 Amino acids, peptides, and analogues 0.975 Amino acids and derivatives 0.974 Alpha amino acids 0.896 Organic compounds; Organosulfur compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monoalkylamines; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Alpha amino acids; Amines; Primary amines; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 201.956 76 1.264 731118698151992309 731117559805246110 520 +1 C12H17NO2 [M + H]+ C12H18NO2+ Alkaloids 0.956 Tyrosine alkaloids 0.981 Phenylethylamines 0.584 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Ethers 0.649 Alkyl aryl ethers 0.552 Alkyl aryl ethers 0.552 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 208.134 76 1.264 731118725582740779 731117559754914458 519 +1 C16H14N2O5 [M + H]+ C16H15N2O5+ Alkaloids 0.992 Tyrosine alkaloids 0.865 Phenylethylamines 0.128 Benzenoids 0.997 Phenols 0.971 Benzenediols 0.909 Catechols 0.911 Catechols 0.911 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Phenols; Catechols; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Benzenediols; Dialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Secondary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 315.098 76 1.264 731118894994875225 731117559851383458 521 +1 C7H11NO6 [M + H]+ C7H12NO6+ Amino acids and Peptides 0.998 Small peptides 0.998 Aminoacids 0.997 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.996 Amino acids and derivatives 0.996 Alpha amino acids 0.893 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Short-chain hydroxy acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monoalkylamines; Hydroxy acids and derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Secondary alcohols; Beta hydroxy acids and derivatives; Carbonyl compounds; Alpha amino acids; Amines; Primary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 206.066 76 1.264 731118695891262418 731117559893326502 522 +2 C16H12N2O6 [M + H]+ C16H13N2O6+ Alkaloids 0.612 Anthranilic acid alkaloids 0.465 Simple coumarins 0.113 Benzenoids 0.979 Benzene and substituted derivatives 0.713 Benzoic acids and derivatives 0.572 Benzoic acids and derivatives 0.572 Organic compounds; Organoheterocyclic compounds; Phenols; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 329.078 76 1.264 731118701071227949 731117559931075242 523 +1 C12H13NO5 [M + H]+ C12H14NO5+ Alkaloids 0.651 Small peptides 0.160 Simple indole alkaloids 0.100 Organic acids and derivatives 0.993 Carboxylic acids and derivatives 0.988 Amino acids, peptides, and analogues 0.550 Amino acids and derivatives 0.550 Alpha amino acids and derivatives 0.584 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 252.087 76 1.265 731118703663307842 731117559977212590 524 +1 C11H19N5O2 [M + H]+ C11H20N5O2+ Amino acids and Peptides 0.882 Small peptides 0.869 Tripeptides 0.089 Organic acids and derivatives 0.996 Carboxylic acids and derivatives 0.992 Amino acids, peptides, and analogues 0.982 Amino acids and derivatives 0.980 Alpha amino acid amides 0.605 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Guanidines; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Alpha amino acid amides; Carboximidamides; Organic 1,3-dipolar compounds; Propargyl-type 1,3-dipolar organic compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 254.161 76 1.265 731118698588199939 731117560019155634 525 +1 C12H18N2O4S [M + H]+ C12H19N2O4S+ Alkaloids 0.975 Tyrosine alkaloids 0.965 Phenylethylamines 0.980 Benzenoids 0.985 Phenol ethers 0.626 Anisoles 0.565 Anisoles 0.565 Organic compounds; Organosulfur compounds; Alkyl aryl ethers; Anisoles; Organonitrogen compounds; Organooxygen compounds; Monoalkylamines; Thioethers; Dialkylamines; Benzene and substituted derivatives; Phenol ethers; Thiophenol ethers; Benzenoids; Amines; Primary amines; Secondary amines; Sulfenyl compounds; Alkylarylthioethers; Aralkylamines; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Aryl thioethers; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 287.107 76 1.265 731118706054061151 731117560073681590 526 +1 C17H24O12 [M + H]+ C17H25O12+ Terpenoids 0.868 Monoterpenoids 0.930 Iridoids monoterpenoids 0.652 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.994 Disaccharides 0.721 Disaccharides 0.721 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 421.135 76 1.265 731118706775481450 731117560174344890 527 +1 C12H13NO4 [M + H]+ C12H14NO4+ Alkaloids 0.879 Lysine alkaloids 0.230 Piperidine alkaloids 0.151 Benzenoids 0.868 Benzenoids 0.868 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 236.092 76 1.267 731118708356734069 731117560224676542 528 +1 C14H21NO6 [M + H]+ C14H22NO6+ Alkaloids 0.503 Tyrosine alkaloids 0.570 Phenylethylamines 0.293 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.891 Glycosyl compounds 0.798 O-glycosyl compounds 0.678 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Monosaccharides; Acetals; Secondary alcohols; 1,2-aminoalcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Dialkylamines; Benzene and substituted derivatives; Polyols; Benzenoids; Amines; Secondary amines; Alkanolamines; Aralkylamines; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 300.145 76 1.267 731118708985879689 731117560312756934 530 +1 C15H25NO9 [M + H]+ C15H26NO9+ Amino acids and Peptides 0.925 Amino acid glycosides 0.993 Cyanogenic glycosides 0.994 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.998 Glycosyl compounds 0.992 Cyanogenic glycosides 0.596 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Cyanogenic glycosides; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 364.161 76 1.267 731119208934336982 731117560350505674 531 +1 C6H11ClF3N3O [M + Na]+ C6H11ClF3N3NaO+ Alkaloids 0.336 Histidine alkaloids 0.134 Imidazole alkaloids 0.133 Organic acids and derivatives 0.912 Carboxylic acids and derivatives 0.842 Carboxylic acid derivatives 0.846 Carboxylic acid amides 0.805 Secondary carboxylic acid amides 0.525 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Alkyl chlorides; Alkyl fluorides; Carboxylic acid derivatives; Organochlorides; Organofluorides; Secondary carboxylic acid amides; Carbonyl compounds; Alkyl halides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 256.043 76 1.267 731118708595809406 731117560388254414 532 +1 C11H14O5 [M + H]+ C11H15O5+ Terpenoids 0.477 Monoterpenoids 0.360 Iridoids monoterpenoids 0.734 Organic acids and derivatives 0.926 Carboxylic acids and derivatives 0.918 Carboxylic acid derivatives 0.584 Carboxylic acid esters 0.536 Carboxylic acid esters 0.536 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 227.092 76 1.267 731118710734904468 731117560430197458 533 +1 C17H27NO11 [M + H]+ C17H28NO11+ Amino acids and Peptides 0.995 Amino acid glycosides 0.998 Cyanogenic glycosides 0.998 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.997 Glycosyl compounds 0.977 Cyanogenic glycosides 0.877 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 422.166 76 1.267 731118901823202160 731117560472140502 534 +1 C8H11NO7 [M + H]+ C8H12NO7+ Amino acids and Peptides 0.985 Small peptides 0.991 Aminoacids 0.905 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.998 Amino acids and derivatives 0.998 N-acyl-alpha amino acids 0.671 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; N-acyl-alpha amino acids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Glutamic acid and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 234.061 76 1.267 731118726270606654 731117560509889242 535 +1 C8H11NO7 [M - H2O + H]+ C8H10NO6+ Amino acids and Peptides 0.992 Small peptides 0.995 Aminoacids 0.806 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.997 Amino acids and derivatives 0.997 N-acyl-alpha amino acids 0.836 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; N-acyl-alpha amino acids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Glutamic acid and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 216.051 76 1.267 731118726933306708 731117560551832286 536 +1 C21H31N5O6 [M + H]+ C21H32N5O6+ Carbohydrates 0.917 Nucleosides 0.873 Purine nucleosides 0.893 Nucleosides, nucleotides, and analogues 0.949 Purine nucleosides 0.882 Purine 3'-deoxyribonucleosides 0.534 Purine 3'-deoxyribonucleosides 0.534 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Pyrimidines and pyrimidine derivatives; Imidazoles; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Phenethylamines; Amphetamines and derivatives; Purines and purine derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Nucleosides, nucleotides, and analogues; Organooxygen compounds; Fatty amides; Azoles; Carboxylic acid amides; Purine nucleosides; Carboxylic acid derivatives; Aminopyrimidines and derivatives; Diazines; Pentoses; Monosaccharides; Secondary alcohols; Secondary carboxylic acid amides; Imidazopyrimidines; Carbonyl compounds; Glycosyl compounds; Purine 3'-deoxyribonucleosides; Glycosylamines; Benzene and substituted derivatives; Substituted imidazoles; N-substituted imidazoles; Phenol ethers; Benzenoids; Amines; Primary amines; Tetrahydrofurans; 6-aminopurines; 6-alkylaminopurines; Imidolactams; Fatty Acyls; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 450.234 76 1.268 731118713704471750 731117560593775330 537 +1 C14H15NO9 [M + H]+ C14H16NO9+ Alkaloids 0.877 Tyrosine alkaloids 0.253 Flavan-3-ols 0.309 Benzenoids 0.343 Phenols 0.459 1-hydroxy-2-unsubstituted benzenoids 0.518 1-hydroxy-2-unsubstituted benzenoids 0.518 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acids; Secondary alcohols; Carbonyl compounds; Polyols; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 342.083 76 1.268 731118718087519464 731117560631524070 538 +1 C11H15NO10 [M + H]+ C11H16NO10+ Amino acids and Peptides 0.925 Small peptides 0.951 Aminoacids 0.914 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.995 Amino acids and derivatives 0.995 Alpha amino acids 0.529 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acids; Carbonyl compounds; Alpha amino acids; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Glutamic acid and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 322.078 76 1.269 731118733921017193 731117560673467114 539 +1 C12H24O9 [M + H]+ C12H25O9+ Carbohydrates 0.908 Saccharides 0.897 Disaccharides 0.830 Lipids and lipid-like molecules 0.589 Fatty Acyls 0.606 Fatty acyl glycosides 0.619 Alkyl glycosides 0.542 Alkyl glycosides 0.542 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Polyols; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 313.150 76 1.269 731118809644982406 731117560715410158 540 +1 C12H24O9 [M + H3N + H]+ C12H28NO9+ Carbohydrates 0.905 Saccharides 0.874 Disaccharides 0.874 Lipids and lipid-like molecules 0.533 Fatty Acyls 0.533 Fatty acyl glycosides 0.607 Alkyl glycosides 0.579 Alkyl glycosides 0.579 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Polyols; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 330.177 76 1.269 731118711989001390 731117560753158898 541 +1 C22H35NO10 [M + H]+ C22H36NO10+ Amino acids and Peptides 0.880 Amino acid glycosides 0.962 Cyanogenic glycosides 0.972 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.997 Glycosyl compounds 0.989 Cyanogenic glycosides 0.624 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Cyanogenic glycosides; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 474.234 76 1.270 731118716980223185 731117560841239286 542 +1 C19H17N3O5 [M + H]+ C19H18N3O5+ Alkaloids 0.580 Coumarins 0.063 Simple coumarins 0.054 Organoheterocyclic compounds 0.913 Diazines 0.701 Pyrimidines and pyrimidine derivatives 0.766 Pyrimidones 0.696 Barbituric acid derivatives 0.668 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Pyrimidones; Barbituric acid derivatives; Benzodioxoles; Organooxygen compounds; Organic carbonic acids and derivatives; Carboxylic acid amides; Ureas; Carboxylic acid derivatives; Diazines; Carbonyl compounds; Ureides; N-acyl ureas; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dicarboximides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 368.125 76 1.270 731118721900141834 731117560883182330 543 +1 C10H11NO6 [M + H]+ C10H12NO6+ Amino acids and Peptides 0.652 Small peptides 0.306 Aminoacids 0.194 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.844 Amino acids and derivatives 0.843 Alpha amino acids and derivatives 0.831 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acid derivatives; Pyrrolidones; Carboxylic acids; Carbonyl compounds; Pyrrolidine-2-ones; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 242.066 76 1.270 731118725838593331 731117561034177282 545 +1 C15H23NO5 [M + H]+ C15H24NO5+ Alkaloids 0.422 Tyrosine alkaloids 0.332 Cyanogenic glycosides 0.440 Organic oxygen compounds 0.999 Organooxygen compounds 0.998 Carbohydrates and carbohydrate conjugates 0.694 Glycosyl compounds 0.567 Glycosyl compounds 0.567 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Organooxygen compounds; Monosaccharides; Acetals; Secondary alcohols; Glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Amines; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 298.166 76 1.271 731118719807184116 731117561088703238 546 +1 C16H25N3O2 [M + H]+ C16H26N3O2+ Alkaloids 0.999 Ornithine alkaloids 1.000 Polyamines 1.000 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.867 Amino acids and derivatives 0.863 Amino acids and derivatives 0.863 Organic compounds; Amino acids, peptides, and analogues; Styrenes; Coumaric acids and derivatives; Phenols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monoalkylamines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Dialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Primary amines; Cinnamic acid amides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 292.203 76 1.271 731118775247494811 731117561126451978 547 +2 C26H20N2O6 [M + H]+ C26H21N2O6+ Shikimates and Phenylpropanoids 0.310 Coumarins 0.361 Simple coumarins 0.211 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.994 Amino acids, peptides, and analogues 0.702 Amino acids and derivatives 0.699 Alpha amino acids and derivatives 0.846 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Lactams; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 457.139 76 1.273 731118733224762719 731117561222920978 549 +2 C15H27N5O5 [M + H]+ C15H28N5O5+ Carbohydrates 0.958 Nucleosides 0.790 Purine nucleosides 0.865 Organic acids and derivatives 0.865 Carboxylic acids and derivatives 0.657 Amino acids, peptides, and analogues 0.500 Amino acids, peptides, and analogues 0.500 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Pyrimidines and pyrimidine derivatives; Imidazoles; Alcohols and polyols; Purines and purine derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Nucleosides, nucleotides, and analogues; Organooxygen compounds; Fatty amides; Azoles; Monoalkylamines; Carboxylic acid amides; Aminopyrimidines and derivatives; Diazines; Secondary alcohols; Secondary carboxylic acid amides; Imidazopyrimidines; Carbonyl compounds; Glycosylamines; Substituted imidazoles; N-substituted imidazoles; Amines; Primary amines; 6-aminopurines; Fatty Acyls; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 358.208 76 1.274 731118722961300758 731117561264864022 550 +1 C12H24O9 [M + Na]+ C12H24NaO9+ Carbohydrates 0.908 Saccharides 0.906 Disaccharides 0.860 Lipids and lipid-like molecules 0.777 Fatty Acyls 0.814 Fatty acyl glycosides 0.728 Alkyl glycosides 0.578 Alkyl glycosides 0.578 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Polyols; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 335.132 76 1.274 731118726379658570 731117561302612762 551 +1 C9H11ClO7 [M + K]+ C9H11ClKO7+ Terpenoids 0.233 Sesquiterpenoids 0.182 Dicarboxylic acids 0.103 Organic acids and derivatives 0.993 Carboxylic acids and derivatives 0.990 Dicarboxylic acids and derivatives 0.580 Dicarboxylic acids and derivatives 0.580 Organic compounds; Organoheterocyclic compounds; Lactones; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Alkyl chlorides; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Gamma butyrolactones; Organochlorides; Carbonyl compounds; Alkyl halides; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 304.984 76 1.275 731118744188673441 731117561394887458 553 +1 C17H21N3O8S [M + H]+ C17H22N3O8S+ Amino acids and Peptides 0.978 Small peptides 0.928 Tripeptides 0.460 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.999 Peptides 0.990 Gamma-glutamyl peptides 0.971 Organic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Dicarboxylic acids and derivatives; Amino acids and derivatives; Peptides; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Thioethers; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; N-acyl-alpha amino acids; Alpha amino acids; Amines; Primary amines; Gamma-glutamyl peptides; Sulfenyl compounds; Dialkylthioethers; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Cysteine and derivatives; Glutamine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Oligopeptides; Chemical entities 428.113 77 1.276 731118747552505271 731117561482967850 555 +1 C16H25NO5 [M + H]+ C16H26NO5+ Alkaloids 0.892 Ornithine alkaloids 0.936 Pyrrolidine alkaloids 0.895 Benzenoids 0.982 Phenol ethers 0.917 Anisoles 0.843 Anisoles 0.843 Organic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; 1,2-aminoalcohols; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Alkanolamines; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 312.181 77 1.279 731118745082060204 731117561562659634 557 +1 C11H12O14 [M + H]+ C11H13O14+ Carbohydrates 0.981 Saccharides 0.989 Monosaccharides 0.888 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.884 Monosaccharides 0.666 Monosaccharides 0.666 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Monocarboxylic acids and derivatives; Carboxylic acids; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Polyols; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 369.030 81 1.353 731118748747881934 731117561638157114 559 +1 C11H11N3O2 [M + H]+ C11H12N3O2+ Alkaloids 0.806 Tryptophan alkaloids 0.118 Quinazoline alkaloids 0.021 Benzenoids 0.961 Benzene and substituted derivatives 0.781 Benzene and substituted derivatives 0.781 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Primary carboxylic acid amides; Benzene and substituted derivatives; Benzenoids; Primary amines; Vinylogous amides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 218.093 82 1.370 731118750232665579 731117561680100158 560 +1 C28H49NO23 [M + H]+ C28H50NO23+ Carbohydrates 1.000 Saccharides 0.966 Polysaccharides 0.908 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.994 Sugar acids and derivatives 0.605 N-acylneuraminic acids 0.623 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Acylaminosugars; Oligosaccharides; Sugar acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Glucuronides; Carboxylic acid amides; Hemiacetals; Carboxylic acid derivatives; Amino sugars; Carboxylic acids; Neuraminic acids and derivatives; Sugar amino acids and derivatives; Acetals; Secondary alcohols; Secondary carboxylic acid amides; Pyranoid amino acids and derivatives; Carbonyl compounds; Oxanes; Glucuronic acid derivatives; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; N-acyl-alpha-hexosamines; Polyols; C-glucuronides; N-acylneuraminic acids; N-acylneuraminic acids and derivatives; Neuraminic acids; Aminosaccharides; Acetamides; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Ketals; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 768.278 82 1.373 731118756536704546 731117561726237506 561 +1 C14H17NO7 [M + H]+ C14H18NO7+ Alkaloids 0.508 Amino acid glycosides 0.653 Cyanogenic glycosides 0.729 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.988 Monosaccharides 0.965 Hexoses 0.886 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 312.109 84 1.394 731118749305724383 731117561768180550 562 +1 C16H14N2O6 [M + H]+ C16H15N2O6+ Alkaloids 0.492 Coumarins 0.118 Naphthoquinones 0.157 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbonyl compounds 0.735 Ketones 0.661 Aryl ketones 0.593 Organic compounds; Organoheterocyclic compounds; Ketones; Alcohols and polyols; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzenoids; Amines; Aryl ketones; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 331.093 85 1.420 731118766510759519 731117561814317898 563 +1 C12H15NO4 [M + H]+ C12H16NO4+ Alkaloids 0.991 Tyrosine alkaloids 0.987 Phenylethylamines 0.987 Organic acids and derivatives 0.848 Carboxylic acids and derivatives 0.894 Amino acids, peptides, and analogues 0.882 Amino acids and derivatives 0.882 Amino acids 0.873 Organic compounds; Amino acids, peptides, and analogues; Phenols; Catechols; Phenethylamines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monoalkylamines; Monocarboxylic acids and derivatives; Carboxylic acids; Benzenediols; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Primary amines; Aralkylamines; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 238.108 86 1.426 731118753114152449 731117561860455246 564 +1 C12H17NO2 [M + H]+ C12H18NO2+ Alkaloids 0.939 Tyrosine alkaloids 0.883 Phenylethylamines 0.387 Benzenoids 0.990 Phenols 0.765 1-hydroxy-2-unsubstituted benzenoids 0.616 1-hydroxy-2-unsubstituted benzenoids 0.616 Organic compounds; Phenols; Organonitrogen compounds; Organooxygen compounds; Dialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Aralkylamines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 208.134 86 1.432 731118749288947161 731117561902398290 565 +4 C17H25N5O9 [M + H]+ C17H26N5O9+ Carbohydrates 0.996 Nucleosides 0.977 Purine nucleosides 0.863 Nucleosides, nucleotides, and analogues 0.949 Purine nucleosides 0.817 Purine nucleosides 0.817 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrimidines and pyrimidine derivatives; Imidazoles; Alcohols and polyols; Purines and purine derivatives; Organonitrogen compounds; Primary alcohols; Nucleosides, nucleotides, and analogues; Organooxygen compounds; Azoles; Purine nucleosides; Aminopyrimidines and derivatives; Diazines; Pentoses; Monosaccharides; Secondary alcohols; Imidazopyrimidines; Glycosyl compounds; Glycosylamines; Polyols; Substituted imidazoles; N-substituted imidazoles; Amines; Primary amines; Tetrahydrofurans; 6-aminopurines; Imidolactams; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 444.173 87 1.448 731118769161559661 731117561940147030 566 +1 C22H35NO10 [M + H]+ C22H36NO10+ Amino acids and Peptides 0.873 Amino acid glycosides 0.960 Cyanogenic glycosides 0.969 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.997 Glycosyl compounds 0.989 Cyanogenic glycosides 0.618 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Cyanogenic glycosides; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 474.234 88 1.472 731118803257057213 731117561982090074 567 +1 C21H31N5O6 [M + H]+ C21H32N5O6+ Carbohydrates 0.960 Nucleosides 0.955 Purine nucleosides 0.962 Nucleosides, nucleotides, and analogues 0.957 Purine nucleosides 0.853 Purine 3'-deoxyribonucleosides 0.610 Purine 3'-deoxyribonucleosides 0.610 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Pyrimidines and pyrimidine derivatives; Imidazoles; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Phenethylamines; Amphetamines and derivatives; Purines and purine derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Nucleosides, nucleotides, and analogues; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Azoles; Monoalkylamines; Carboxylic acid amides; Purine nucleosides; Carboxylic acid derivatives; Aminopyrimidines and derivatives; Diazines; Pentoses; Monosaccharides; Secondary alcohols; Secondary carboxylic acid amides; Imidazopyrimidines; Carbonyl compounds; Glycosyl compounds; Purine 3'-deoxyribonucleosides; Glycosylamines; Benzene and substituted derivatives; Substituted imidazoles; N-substituted imidazoles; Phenol ethers; Benzenoids; Amines; Primary amines; Tetrahydrofurans; 6-aminopurines; 6-alkylaminopurines; Imidolactams; Fatty Acyls; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 450.234 89 1.487 731118751348350454 731117562024033118 568 +1 C7H9NO5 [M + Na]+ C7H9NNaO5+ Amino acids and Peptides 0.889 Small peptides 0.717 Aminoacids 0.831 Organic acids and derivatives 0.993 Carboxylic acids and derivatives 0.991 Amino acids, peptides, and analogues 0.668 Amino acids and derivatives 0.665 Alpha amino acids and derivatives 0.553 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Keto acids and derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 210.038 90 1.505 731118756419264023 731117562074364770 569 +1 C16H14N2O5 [M + H]+ C16H15N2O5+ Alkaloids 0.991 Tyrosine alkaloids 0.817 Isoquinoline alkaloids 0.207 Benzenoids 0.997 Phenols 0.988 Benzenediols 0.951 Catechols 0.957 Catechols 0.957 Organic compounds; Organoheterocyclic compounds; Phenols; Catechols; Organonitrogen compounds; Organooxygen compounds; Benzenediols; Carbonyl compounds; Dialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Secondary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 315.098 91 1.519 731118759992811070 731117562120502118 570 +2 C14H15NO9 [M - H2O + H]+ C14H14NO8+ Alkaloids 0.681 Aminosugars and aminoglycosides 0.237 Aminosugars 0.134 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.539 Sugar acids and derivatives 0.719 Glucuronides 0.795 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Alcohols and polyols; Sugar acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Glucuronides; Hydroxy acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acids; Secondary alcohols; Carbonyl compounds; Oxanes; Glucuronic acid derivatives; Polyols; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 324.072 91 1.523 731118804871864309 731117562175028074 571 +2 C14H15NO9 [M - H4O2 + H]+ C14H12NO7+ Alkaloids 0.671 Tyrosine alkaloids 0.206 Cyanogenic glycosides 0.073 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.542 Sugar acids and derivatives 0.544 Glucuronides 0.635 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Alcohols and polyols; Sugar acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Glucuronides; Hydroxy acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glucuronic acid derivatives; Polyols; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 306.062 91 1.524 731118787637468945 731117562229554030 572 +3 C14H15NO10 [M - H4O2 + H]+ C14H12NO8+ Shikimates and Phenylpropanoids 0.504 Coumarins 0.293 Simple coumarins 0.292 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.641 Sugar acids and derivatives 0.614 Glucuronides 0.715 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Alcohols and polyols; Sugar acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Glucuronides; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glucuronic acid derivatives; Polyols; Benzenoids; Organic 1,3-dipolar compounds; Organic oxides; C-nitro compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Nitroaromatic compounds; Organic nitrogen compounds; Chemical entities 322.057 92 1.526 731118805530370053 731117562271497074 573 +2 C14H15NO10 [M - H2O + H]+ C14H14NO9+ Alkaloids 0.337 Tyrosine alkaloids 0.108 Cyanogenic glycosides 0.068 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.987 Sugar acids and derivatives 0.992 O-glucuronides 0.963 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Nitrobenzenes; Pyrans; Alcohols and polyols; Sugar acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Glucuronides; Hydroxy acids and derivatives; Carboxylic acid derivatives; Organic nitro compounds; Carboxylic acids; Hexoses; Organic oxoazanium compounds; Monosaccharides; Acetals; Secondary alcohols; Beta hydroxy acids and derivatives; Carbonyl compounds; Oxanes; Glucuronic acid derivatives; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; O-glucuronides; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Propargyl-type 1,3-dipolar organic compounds; Organic oxides; C-nitro compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Nitroaromatic compounds; Organic nitrogen compounds; Chemical entities 340.067 92 1.527 731118758965206574 731117562317634422 574 +1 C14H17NO7 [M + H]+ C14H18NO7+ Amino acids and Peptides 0.574 Amino acid glycosides 0.798 Cyanogenic glycosides 0.824 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.998 Glycosyl compounds 0.988 Phenolic glycosides 0.717 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 312.109 94 1.564 731118778296753859 731117562363771770 575 +1 C14H17NO8 [M + H]+ C14H18NO8+ Alkaloids 0.862 Amino acid glycosides 0.466 Cyanogenic glycosides 0.465 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.996 Monosaccharides 0.959 Hexoses 0.909 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Indoles and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 328.104 94 1.570 731118772928044672 731117562401520510 576 +1 C12H24O9 [M + H3N + H]+ C12H28NO9+ Carbohydrates 0.850 Saccharides 0.817 Disaccharides 0.832 Lipids and lipid-like molecules 0.620 Fatty Acyls 0.615 Fatty acyl glycosides 0.667 Alkyl glycosides 0.637 Alkyl glycosides 0.637 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Polyols; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 330.176 95 1.579 731118774442188430 731117562481212294 578 +2 C11H21NO8S [M + K]+ C11H21KNO8S+ Amino acids and Peptides 0.944 Amino acid glycosides 0.957 Cyanogenic glycosides 0.488 Organic oxygen compounds 1.000 Organooxygen compounds 0.995 Carbohydrates and carbohydrate conjugates 0.766 Monosaccharides 0.719 Monosaccharides 0.719 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Organic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Thioacetals; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Monothioacetals; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 366.061 95 1.579 731118783111814884 731117562598652818 581 +1 C12H24O9 [M + H]+ C12H25O9+ Carbohydrates 0.864 Saccharides 0.825 Disaccharides 0.807 Lipids and lipid-like molecules 0.622 Fatty Acyls 0.617 Fatty acyl glycosides 0.678 Alkyl glycosides 0.644 Alkyl glycosides 0.644 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Polyols; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 313.150 95 1.579 731118806528614470 731117562443463554 577 +2 C11H16O13 [M + H]+ C11H17O13+ Carbohydrates 0.989 Saccharides 0.987 Monosaccharides 0.862 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.930 Sugar acids and derivatives 0.622 Sugar acids and derivatives 0.622 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Sugar acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Polyols; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 357.067 95 1.579 731118810450288785 731117562560904078 580 +1 C14H31NO9 [M + H]+ C14H32NO9+ Carbohydrates 0.525 Amino acid glycosides 0.545 Cyanogenic glycosides 0.414 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.974 Monosaccharides 0.823 Hexoses 0.714 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Monoalkylamines; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Amines; Primary amines; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 358.208 95 1.580 731118807585579101 731117562640595862 582 +1 C12H24O9 [M + Na]+ C12H24NaO9+ Carbohydrates 0.708 Fatty acyl glycosides 0.910 Fatty acyl glycosides of mono- and disaccharides 0.817 Lipids and lipid-like molecules 0.818 Fatty Acyls 0.835 Fatty acyl glycosides 0.763 Alkyl glycosides 0.646 Alkyl glycosides 0.646 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Polyols; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 335.132 95 1.580 731118784399466235 731117562690927514 583 +1 C17H27NO11 [M + H]+ C17H28NO11+ Amino acids and Peptides 0.981 Amino acid glycosides 0.994 Cyanogenic glycosides 0.995 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.998 Glycosyl compounds 0.988 Cyanogenic glycosides 0.857 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 422.167 95 1.582 731118812669075611 731117562737064862 584 +1 C11H20N2O3 [M + H]+ C11H21N2O3+ Amino acids and Peptides 0.490 Small peptides 0.619 Aminoacids 0.254 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.997 Amino acids, peptides, and analogues 0.765 Amino acids and derivatives 0.763 Amino acids 0.536 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; Carboxylic acids; Tertiary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 229.155 95 1.585 731118776212184755 731117562787396514 585 +1 C11H19N5O2 [M + H]+ C11H20N5O2+ Amino acids and Peptides 0.945 Small peptides 0.940 Tripeptides 0.105 Organic acids and derivatives 0.996 Carboxylic acids and derivatives 0.992 Amino acids, peptides, and analogues 0.982 Amino acids and derivatives 0.981 Alpha amino acid amides 0.556 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Guanidines; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Alpha amino acid amides; Carboximidamides; Organic 1,3-dipolar compounds; Propargyl-type 1,3-dipolar organic compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 254.162 96 1.603 731118776824553147 731117562837728166 586 +1 C11H15NO7 [M + H]+ C11H16NO7+ Carbohydrates 0.533 Ornithine alkaloids 0.491 Pyrrolidine alkaloids 0.188 Organic acids and derivatives 0.978 Carboxylic acids and derivatives 0.967 Carboxylic acid derivatives 0.831 Carboxylic acid amides 0.672 Secondary carboxylic acid amides 0.551 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Polyols; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 274.093 97 1.613 731118813537296561 731117562888059818 587 +1 C12H18N2O4S [M + H]+ C12H19N2O4S+ Alkaloids 0.692 Tyrosine alkaloids 0.683 Phenylethylamines 0.891 Organic acids and derivatives 0.876 Carboxylic acids and derivatives 0.891 Amino acids, peptides, and analogues 0.925 Amino acids and derivatives 0.925 L-alpha-amino acids 0.618 Organic compounds; Organosulfur compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monoalkylamines; Monocarboxylic acids and derivatives; Thioethers; Carboxylic acids; Carbonyl compounds; Benzene and substituted derivatives; Thiophenol ethers; Alpha amino acids; Benzenoids; Amines; Primary amines; Sulfenyl compounds; Alkylarylthioethers; Aralkylamines; Organic oxides; L-alpha-amino acids; Hydrocarbon derivatives; Amino acids; Cysteine and derivatives; L-cysteine-S-conjugates; Organopnictogen compounds; Organic oxygen compounds; Aryl thioethers; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 287.107 97 1.619 731118817240867030 731117562934197166 588 +1 C12H13NO4 [M + H]+ C12H14NO4+ Alkaloids 0.849 Lysine alkaloids 0.222 Piperidine alkaloids 0.157 Benzenoids 0.909 Benzene and substituted derivatives 0.611 Benzene and substituted derivatives 0.611 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 236.092 99 1.651 731118785917804293 731117562988723122 589 +5 C14H21NO3S [M + K]+ C14H21KNO3S+ Alkaloids 0.562 Ornithine alkaloids 0.217 Aminoacids 0.073 Lipids and lipid-like molecules 0.501 Lipids and lipid-like molecules 0.501 Organic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Thioethers; Carboxylic acids; Carbonyl compounds; Sulfenyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 322.089 100 1.663 731118782327480029 731117563030666166 590 +1 C16H14N2O4 [M + Na]+ C16H14N2NaO4+ Alkaloids 0.315 Anthranilic acid alkaloids 0.153 Benzodiazepine alkaloids 0.029 Benzenoids 0.997 Phenol ethers 0.578 Anisoles 0.525 Anisoles 0.525 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 321.085 100 1.665 731118788673462063 731117563076803514 591 +1 C15H21NO7 [M + H]+ C15H22NO7+ Amino acids and Peptides 0.991 Amino acid glycosides 0.999 Cyanogenic glycosides 1.000 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.998 Glycosyl compounds 0.991 Cyanogenic glycosides 0.696 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Cyanogenic glycosides; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 328.140 100 1.666 731118783338307311 731117563118746558 592 +1 C24H31NO8 [M + H]+ C24H32NO8+ Alkaloids 0.993 Tyrosine alkaloids 0.988 Isoquinoline alkaloids 0.660 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.994 Glycosyl compounds 0.986 Phenolic glycosides 0.796 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Phenols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Trialkylamines; Polyols; Benzenoids; Amines; Tertiary amines; Aralkylamines; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Coumarans; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 462.213 100 1.670 731118792460918610 731117563160689602 593 +1 C18H19N3O3 [M + H]+ C18H20N3O3+ Alkaloids 0.913 Tryptophan alkaloids 0.303 Benzodiazepine alkaloids 0.170 Organoheterocyclic compounds 0.927 Indoles and derivatives 0.861 Indoles 0.849 3-alkylindoles 0.882 3-alkylindoles 0.882 Organic compounds; Organoheterocyclic compounds; Pyrroles; Phenols; Benzoic acids and derivatives; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Substituted pyrroles; Benzene and substituted derivatives; Benzenoids; Indoles; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Hydroxyindoles; 3-alkylindoles; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 326.151 100 1.672 731118794881032039 731117563202632646 594 +1 C15H25NO9 [M + H]+ C15H26NO9+ Amino acids and Peptides 0.898 Amino acid glycosides 0.991 Cyanogenic glycosides 0.991 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.998 Glycosyl compounds 0.993 Cyanogenic glycosides 0.555 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Cyanogenic glycosides; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 364.161 101 1.676 731118801541586846 731117563244575690 595 +1 C14H17NO6 [M + H]+ C14H18NO6+ Alkaloids 0.886 Tyrosine alkaloids 0.634 Phenylethylamines 0.325 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.997 Amino acids, peptides, and analogues 0.936 Amino acids and derivatives 0.936 Alpha amino acids 0.811 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Alpha amino acids; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 296.114 101 1.676 731118788241448740 731117563286518734 596 +1 C10H11NO5 [M + H]+ C10H12NO5+ Amino acids and Peptides 0.361 Small peptides 0.560 Dipeptides 0.236 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.998 Amino acids, peptides, and analogues 0.811 Amino acids and derivatives 0.807 N-acyl-alpha amino acids 0.847 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; N-acyl-alpha amino acids; Benzenoids; Acetamides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 226.072 101 1.677 731118792561581914 731117563332656082 597 +1 C15H23NO5 [M + H]+ C15H24NO5+ Alkaloids 0.965 Ornithine alkaloids 0.927 Pyrrolidine alkaloids 0.708 Benzenoids 0.941 Phenol ethers 0.804 Anisoles 0.678 Anisoles 0.678 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Secondary alcohols; 1,2-aminoalcohols; Dialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Secondary amines; Alkanolamines; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 298.166 101 1.690 731118803693264840 731117563378793430 598 +1 C11H10N2O2 [M + H]+ C11H11N2O2+ Alkaloids 0.987 Tryptophan alkaloids 0.930 Simple indole alkaloids 0.495 Organoheterocyclic compounds 0.995 Indoles and derivatives 0.766 Indolyl carboxylic acids and derivatives 0.561 Indolyl carboxylic acids and derivatives 0.561 Organic compounds; Organoheterocyclic compounds; Pyrroles; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Monocarboxylic acids and derivatives; Carboxylic acids; Indolyl carboxylic acids and derivatives; Carbonyl compounds; Substituted pyrroles; Benzenoids; Indoles; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; 3-alkylindoles; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 203.082 102 1.693 731118789831089979 731117563420736474 599 +1 C12H15NO4 [M + H]+ C12H16NO4+ Alkaloids 0.997 Tyrosine alkaloids 0.960 Isoquinoline alkaloids 0.117 Organic acids and derivatives 0.993 Carboxylic acids and derivatives 0.992 Amino acids, peptides, and analogues 0.886 Amino acids and derivatives 0.885 Alpha amino acids 0.502 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Phenol ethers; Alpha amino acids; Benzenoids; Amines; Tetrahydroisoquinolines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 238.108 102 1.694 731118797028515720 731117563466873822 600 +1 C11H12N2O3 [M + H]+ C11H13N2O3+ Amino acids and Peptides 0.998 Small peptides 0.999 Aminoacids 0.999 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.999 Amino acids and derivatives 0.999 Alpha amino acids 0.981 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrroles; Tryptamines and derivatives; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monoalkylamines; Monocarboxylic acids and derivatives; Carboxylic acids; Indolyl carboxylic acids and derivatives; Serotonins; Carbonyl compounds; Substituted pyrroles; Alpha amino acids; Benzenoids; Amines; Primary amines; Indoles; Aralkylamines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Hydroxyindoles; Amino acids; 3-alkylindoles; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 221.093 102 1.697 731118792460918594 731117563513011170 601 +1 C11H12N2O3S2 [M + H]+ C11H13N2O3S2+ Amino acids and Peptides 0.858 Oligopeptides 0.093 Cyclamides 0.011 Organoheterocyclic compounds 0.996 Thiazines 0.406 1,2-thiazines 0.544 1,2-thiazines 0.544 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Thiophenes; Organic acids and derivatives; Organosulfonic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Sulfonyls; 1,2-thiazines; Organosulfonamides; Aminosulfonyl compounds; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 285.036 102 1.697 731118803802316755 731117563554954214 602 +2 C23H24ClN3O5 [M + K]+ C23H24ClKN3O5+ Amino acids and Peptides 0.876 Oligopeptides 0.592 Dipeptides 0.062 Organic acids and derivatives 0.989 Carboxylic acids and derivatives 0.961 Amino acids, peptides, and analogues 0.812 Amino acids and derivatives 0.807 Alpha amino acids and derivatives 0.665 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Halobenzenes; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Aryl chlorides; Carboxylic acid derivatives; Chlorobenzenes; Organochlorides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Aryl halides; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 496.105 102 1.699 731118849780277662 731117563638840302 604 +1 C8H13NO4S [M + H]+ C8H14NO4S+ Amino acids and Peptides 0.864 Small peptides 0.438 Aminoacids 0.388 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.958 Amino acids and derivatives 0.958 Alpha amino acids and derivatives 0.953 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Thioethers; Carboxylic acids; Tertiary carboxylic acid amides; Carbonyl compounds; Sulfenyl compounds; Dialkylthioethers; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 220.064 102 1.702 731118795921219442 731117563680783346 605 +1 C11H9NO3 [M + H]+ C11H10NO3+ Alkaloids 0.978 Tryptophan alkaloids 0.793 Simple indole alkaloids 0.455 Organoheterocyclic compounds 0.988 Indoles and derivatives 0.720 Indolyl carboxylic acids and derivatives 0.607 Indolyl carboxylic acids and derivatives 0.607 Organic compounds; Organoheterocyclic compounds; Pyrroles; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Monocarboxylic acids and derivatives; Carboxylic acids; Indolyl carboxylic acids and derivatives; Carbonyl compounds; Substituted pyrroles; Benzenoids; Indoles; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 204.066 102 1.703 731118796764274557 731117563722726390 606 +1 C20H22N4O2 [M + H]+ C20H23N4O2+ Alkaloids 0.962 Tryptophan alkaloids 0.982 Carboline alkaloids 0.772 Organic acids and derivatives 0.944 Carboxylic acids and derivatives 0.878 Amino acids, peptides, and analogues 0.504 Amino acids and derivatives 0.503 Amino acids and derivatives 0.503 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrroles; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Benzene and substituted derivatives; Benzenoids; Amines; Indoles; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; 3-alkylindoles; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 351.182 102 1.703 731118802330116009 731117563760475130 607 +1 C20H24N4O2 [M + H]+ C20H25N4O2+ Alkaloids 0.900 Tryptophan alkaloids 0.572 Carboline alkaloids 0.114 Organoheterocyclic compounds 0.963 Indoles and derivatives 0.652 Tryptamines and derivatives 0.657 Tryptamines and derivatives 0.657 Organic compounds; Organoheterocyclic compounds; Pyrroles; Tryptamines and derivatives; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Substituted pyrroles; Benzenoids; Amines; Indoles; Aralkylamines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; 3-alkylindoles; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 353.198 102 1.703 731118805714919459 731117563802418174 608 +1 C17H27N3O3 [M + H]+ C17H28N3O3+ Alkaloids 0.997 Ornithine alkaloids 1.000 Polyamines 1.000 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.993 Amino acids, peptides, and analogues 0.885 Amino acids and derivatives 0.883 Amino acids and derivatives 0.883 Organic compounds; Amino acids, peptides, and analogues; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monoalkylamines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Primary amines; Cinnamic acid amides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 322.213 102 1.708 731118808206336115 731117563840166914 609 +1 C18H38N2O4 [M + H]+ C18H39N2O4+ Fatty acids 0.884 Small peptides 0.762 Fatty acyl carnitines 0.321 Organic acids and derivatives 0.989 Carboxylic acids and derivatives 0.984 Amino acids, peptides, and analogues 0.803 Amino acids and derivatives 0.795 Alpha amino acids and derivatives 0.627 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Quaternary ammonium salts; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; Carboxylic acids; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 347.291 103 1.710 731118802653077428 731117563882109958 610 +1 C14H21NO5 [M + H]+ C14H22NO5+ Alkaloids 0.551 Tyrosine alkaloids 0.715 Phenylethylamines 0.793 Organic acids and derivatives 0.698 Carboxylic acids and derivatives 0.768 Amino acids, peptides, and analogues 0.540 Amino acids and derivatives 0.541 Amino acids and derivatives 0.541 Organic compounds; Amino acids, peptides, and analogues; Alcohols and polyols; Phenethylamines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Secondary alcohols; Carbonyl compounds; 1,2-aminoalcohols; Dialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Secondary amines; Alkanolamines; Aralkylamines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 284.150 103 1.711 731118807791100008 731117563924053002 611 +1 C16H25NO5 [M + H]+ C16H26NO5+ Alkaloids 0.886 Ornithine alkaloids 0.828 Pyrrolidine alkaloids 0.837 Benzenoids 0.977 Phenol ethers 0.827 Anisoles 0.708 Anisoles 0.708 Organic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Secondary alcohols; Carbonyl compounds; 1,2-aminoalcohols; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Alkanolamines; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 312.181 104 1.727 731118803907174366 731117563970190350 612 +1 C12H17NO2 [M + H]+ C12H18NO2+ Alkaloids 0.989 Tyrosine alkaloids 0.984 Phenylethylamines 0.135 Benzenoids 0.996 Phenol ethers 0.915 Anisoles 0.873 Anisoles 0.873 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 208.134 104 1.733 731118808588017790 731117564012133394 613 +1 C13H19NO4 [M + H]+ C13H20NO4+ Alkaloids 0.965 Tyrosine alkaloids 0.842 Phenylethylamines 0.341 Organoheterocyclic compounds 0.414 Benzodioxanes 0.458 Benzo-1,4-dioxanes 0.579 Benzo-1,4-dioxanes 0.579 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Dioxins; Para dioxins; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Benzo-1,4-dioxanes; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 254.139 104 1.738 731118805656199193 731117564058270742 614 +1 C14H14O10 [M + H]+ C14H15O10+ Shikimates and Phenylpropanoids 0.938 Phenolic acids (C6-C1) 0.832 Simple phenolic acids 0.647 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.978 Glycosyl compounds 0.841 Phenolic glycosides 0.715 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Alcohols and polyols; Phenols; Sugar acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Glucuronides; Hydroxy acids and derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Beta hydroxy acids and derivatives; Carbonyl compounds; Oxanes; Glucuronic acid derivatives; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; O-glucuronides; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 343.067 104 1.741 731118812916539558 731117564100213786 615 +1 C15H14O11 [M + H]+ C15H15O11+ Shikimates and Phenylpropanoids 0.957 Coumarins 0.406 Flavonols 0.276 Organoheterocyclic compounds 0.973 Benzopyrans 0.834 1-benzopyrans 0.653 1-benzopyrans 0.653 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lactones; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Pyranones and derivatives; Carboxylic acids; Monosaccharides; Secondary alcohols; Carbonyl compounds; Oxanes; Polyols; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 371.062 104 1.741 731118836438196519 731117564142156830 616 +1 C14H17NO7 [M + H]+ C14H18NO7+ Amino acids and Peptides 0.411 Amino acid glycosides 0.647 Cyanogenic glycosides 0.702 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.999 Glycosyl compounds 0.993 Phenolic glycosides 0.769 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 312.109 105 1.746 731118838216581426 731117564184099874 617 +1 C15H14O11 [M + H3N + H]+ C15H18NO11+ Shikimates and Phenylpropanoids 0.973 Flavonoids 0.781 Flavonols 0.528 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.938 Sugar acids and derivatives 0.391 Glucuronic acid derivatives 0.511 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Pyranones and derivatives; Carboxylic acids; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glucuronic acid derivatives; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 388.088 105 1.747 731118849880940971 731117564226042918 618 +2 C15H11F6N3O3S [M + K]+ C15H11F6KN3O3S+ Alkaloids 0.406 Small peptides 0.036 Dipeptides 0.027 Benzenoids 0.850 Benzene and substituted derivatives 0.698 Benzene and substituted derivatives 0.698 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Alkyl fluorides; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Alkyl halides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 466.007 105 1.748 731118930466104404 731117564267985962 619 +1 C14H17NO8 [M + H]+ C14H18NO8+ Alkaloids 0.903 Amino acid glycosides 0.422 Cyanogenic glycosides 0.393 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.993 Monosaccharides 0.961 Hexoses 0.929 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 328.104 105 1.748 731118843585290557 731117564314123310 620 +1 C14H21NO6 [M + H]+ C14H22NO6+ Alkaloids 0.567 Amino acid glycosides 0.586 Cyanogenic glycosides 0.657 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.942 Monosaccharides 0.921 Hexoses 0.693 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Ethers; Organonitrogen compounds; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Amines; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 300.145 106 1.759 731118853399962042 731117564473506870 622 +1 C22H35NO10 [M + H]+ C22H36NO10+ Amino acids and Peptides 0.879 Amino acid glycosides 0.961 Cyanogenic glycosides 0.971 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.997 Glycosyl compounds 0.989 Cyanogenic glycosides 0.625 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Cyanogenic glycosides; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 474.234 107 1.785 731118819694534881 731117564523838522 623 +2 C13H29NO8 [M + H]+ C13H30NO8+ Fatty acids 0.823 Glycerolipids 0.408 Monoacylglycerols 0.132 Lipids and lipid-like molecules 0.330 Glycerolipids 0.473 Glycerol ethers 0.632 Glycerol ethers 0.632 Organic compounds; Alcohols and polyols; Ethers; Organonitrogen compounds; Organooxygen compounds; Monoalkylamines; Dialkyl ethers; Glycerol ethers; Amines; Primary amines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 328.197 110 1.832 731118816825630923 731117565660494914 625 +1 C18H38N2O4 [M + H]+ C18H39N2O4+ Amino acids and Peptides 0.780 Small peptides 0.854 Dipeptides 0.216 Organic acids and derivatives 0.992 Carboxylic acids and derivatives 0.987 Amino acids, peptides, and analogues 0.857 Amino acids and derivatives 0.849 Alpha amino acids and derivatives 0.633 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Carboxylic acids; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 347.291 113 1.881 731118856021402085 731117565706632262 626 +1 C18H29NO12 [M + H]+ C18H30NO12+ Amino acids and Peptides 0.970 Amino acid glycosides 0.972 Cyanogenic glycosides 0.974 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.994 Glycosyl compounds 0.949 Cyanogenic glycosides 0.580 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 452.177 124 2.067 731118829488234754 731117565765352522 627 +1 C15H29NO8 [M + H]+ C15H30NO8+ Fatty acids 0.997 Fatty acyl glycosides 0.486 Fatty acyl carnitines 0.393 Organic acids and derivatives 0.982 Hydroxy acids and derivatives 0.718 Beta hydroxy acids and derivatives 0.545 Beta hydroxy acids and derivatives 0.545 Organic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Short-chain hydroxy acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Branched fatty acids; Hydroxy fatty acids; Hydroxy acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Beta hydroxy acids and derivatives; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 352.197 138 2.307 731118831476334862 731117565815684174 628 +1 C14H18N2O3 [M + H]+ C14H19N2O3+ Alkaloids 0.952 Tyrosine alkaloids 0.552 Phenethylisoquinoline alkaloids 0.091 Organic acids and derivatives 0.985 Carboxylic acids and derivatives 0.963 Carboxylic acid derivatives 0.961 Carboxylic acid amides 0.946 N-acetyl-2-arylethylamines 0.877 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Phenol ethers; Benzenoids; Acetamides; Organic oxides; Hydrocarbon derivatives; N-acetyl-2-arylethylamines; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 263.139 142 2.368 731118820877328620 731117565870210130 629 +1 C18H29NO12 [M + H]+ C18H30NO12+ Amino acids and Peptides 0.995 Amino acid glycosides 0.998 Cyanogenic glycosides 0.998 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.995 Glycosyl compounds 0.953 Cyanogenic glycosides 0.889 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 452.177 144 2.398 731118844612895060 731117565916347478 630 +1 C19H31NO13 [M + H]+ C19H32NO13+ Amino acids and Peptides 0.359 Monoterpenoids 0.493 Cyanogenic glycosides 0.327 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.977 Glycosyl compounds 0.902 Phenolic glycosides 0.534 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Monosaccharides; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 482.188 147 2.442 731118856600216044 731117565970873434 631 +1 C12H11N3O2 [M + H]+ C12H12N3O2+ Alkaloids 0.857 Histidine alkaloids 0.169 Imidazole alkaloids 0.167 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Ethers 0.883 Diarylethers 0.657 Diarylethers 0.657 Organic compounds; Organoheterocyclic compounds; Ethers; Organonitrogen compounds; Organooxygen compounds; Nitriles; Azoles; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Diarylethers; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 230.093 147 2.455 731118848006087040 731117566021205086 632 +1 C25H33NO8 [M + H]+ C25H34NO8+ Alkaloids 0.990 Tyrosine alkaloids 0.993 Isoquinoline alkaloids 0.739 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.985 Glycosyl compounds 0.971 Phenolic glycosides 0.526 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Trialkylamines; Polyols; Phenol ethers; Benzenoids; Amines; Tertiary amines; Tetrahydroisoquinolines; Aralkylamines; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 476.229 148 2.463 731118847330804085 731117566117674086 634 +1 C19H31NO12 [M + H]+ C19H32NO12+ Amino acids and Peptides 0.967 Amino acid glycosides 0.987 Cyanogenic glycosides 0.989 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.996 Glycosyl compounds 0.984 Cyanogenic glycosides 0.952 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Cyanogenic glycosides; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 466.193 150 2.496 731118848169664907 731117566168005738 635 +2 C17H23N5O5 [M + H]+ C17H24N5O5+ Carbohydrates 0.992 Nucleosides 0.995 Purine nucleosides 0.980 Nucleosides, nucleotides, and analogues 0.969 Purine nucleosides 0.893 Purine nucleosides 0.893 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrimidines and pyrimidine derivatives; Imidazoles; Alcohols and polyols; Purines and purine derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Nucleosides, nucleotides, and analogues; Organooxygen compounds; Azoles; Purine nucleosides; Aminopyrimidines and derivatives; Diazines; Pentoses; Monosaccharides; Secondary alcohols; Imidazopyrimidines; Oxolanes; Glycosyl compounds; Glycosylamines; Benzene and substituted derivatives; Substituted imidazoles; N-substituted imidazoles; Amines; Primary amines; Tetrahydrofurans; 6-aminopurines; 6-alkylaminopurines; Imidolactams; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 378.177 150 2.506 731118870374310569 731117566214143086 636 +1 C13H19NO2 [M + H]+ C13H20NO2+ Alkaloids 0.988 Tyrosine alkaloids 0.988 Isoquinoline alkaloids 0.423 Benzenoids 0.991 Phenol ethers 0.670 Anisoles 0.587 Anisoles 0.587 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 222.149 151 2.508 731118848631038358 731117566260280434 637 +1 C14H20O9 [M + Na]+ C14H20NaO9+ Shikimates and Phenylpropanoids 0.534 Phenylpropanoids (C6-C3) 0.468 Cinnamic acids and derivatives 0.449 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.992 Glycosyl compounds 0.949 Phenolic glycosides 0.760 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; Phenoxy compounds; Chemical entities 355.101 151 2.515 731118855228678597 731117566310612086 638 +1 C11H15NO3S [M + H]+ C11H16NO3S+ Alkaloids 0.200 Small peptides 0.025 Aminoacids 0.011 Organic acids and derivatives 0.977 Carboxylic acids and derivatives 0.892 Amino acids, peptides, and analogues 0.917 Amino acids and derivatives 0.917 Carbamate esters 0.866 Organic compounds; Organosulfur compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Carbamic acids and derivatives; Organooxygen compounds; Amino acids and derivatives; Organic carbonic acids and derivatives; Carbamate esters; Thioethers; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Sulfenyl compounds; Dialkylthioethers; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 242.085 153 2.544 731118846424834410 731117566352555130 639 +1 C20H33NO13 [M + H]+ C20H34NO13+ Amino acids and Peptides 0.650 Amino acid glycosides 0.918 Cyanogenic glycosides 0.937 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.997 Glycosyl compounds 0.990 O-glycosyl compounds 0.991 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 496.203 153 2.545 731118860001796628 731117566402886782 640 +1 C15H14O11 [M + H3N + H]+ C15H18NO11+ Shikimates and Phenylpropanoids 0.997 Coumarins 0.961 Simple coumarins 0.826 Phenylpropanoids and polyketides 0.950 Coumarins and derivatives 0.872 Coumarin glycosides 0.644 Coumarin glycosides 0.644 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lactones; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Coumarins and derivatives; Sugar acids and derivatives; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Glucuronides; Pyranones and derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Coumarin glycosides; Oxanes; Glucuronic acid derivatives; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; O-glucuronides; Hydroxycoumarins; 7-hydroxycoumarins; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 388.088 154 2.564 731118861507551787 731117566449024130 641 +1 C15H14O11 [M + H]+ C15H15O11+ Shikimates and Phenylpropanoids 0.960 Coumarins 0.825 Simple coumarins 0.667 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.841 Glycosyl compounds 0.692 Phenolic glycosides 0.542 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lactones; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Coumarins and derivatives; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Pyranones and derivatives; Carboxylic acids; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 371.062 154 2.567 731118858978386428 731117566495161478 642 +2 C26H22FN3O6 [M + Na]+ C26H22FN3NaO6+ Alkaloids 0.548 Tryptophan alkaloids 0.079 Simple coumarins 0.034 Benzenoids 0.995 Benzene and substituted derivatives 0.943 Phenoxy compounds 0.506 Phenoxy compounds 0.506 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Lactams; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Monocarboxylic acids and derivatives; Carboxylic acids; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 514.138 155 2.580 731118863881527877 731117566541298826 643 +1 C15H16O10 [M + H]+ C15H17O10+ Shikimates and Phenylpropanoids 0.938 Phenylpropanoids (C6-C3) 0.986 Cinnamic acids and derivatives 0.991 Phenylpropanoids and polyketides 0.979 Cinnamic acids and derivatives 0.991 Hydroxycinnamic acids and derivatives 0.977 Hydroxycinnamic acid esters 0.985 Coumaric acid esters 0.978 Organic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alcohols and polyols; Phenols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Coumaric acid esters; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Monosaccharides; Secondary alcohols; Carbonyl compounds; Oxanes; Benzene and substituted derivatives; Polyols; Benzenoids; Hydroxycinnamic acid esters; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 357.082 155 2.587 731118863608898106 731117566583241870 644 +1 C15H16O10 [M + Na]+ C15H16NaO10+ Shikimates and Phenylpropanoids 0.967 Phenylpropanoids (C6-C3) 0.996 Cinnamic acids and derivatives 0.997 Phenylpropanoids and polyketides 0.993 Cinnamic acids and derivatives 0.997 Hydroxycinnamic acids and derivatives 0.991 Hydroxycinnamic acid esters 0.993 Coumaric acid esters 0.993 Organic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alcohols and polyols; Phenols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Coumaric acid esters; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Alpha hydroxy acids and derivatives; Hydroxycinnamic acids and derivatives; Monosaccharides; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Hydroxycinnamic acid esters; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 379.064 155 2.588 731118861419471392 731117566629379218 645 +1 C19H15NO6S2 [M + K]+ C19H15KNO6S2+ Shikimates and Phenylpropanoids 0.668 Coumarins 0.261 Simple coumarins 0.443 Benzenoids 0.975 Benzene and substituted derivatives 0.719 Benzene and substituted derivatives 0.719 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organosulfonic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Sulfonyls; Carboxylic acids; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 455.999 155 2.588 731118889068323621 731117566700682390 646 +1 C13H15NO4 [M + H]+ C13H16NO4+ Alkaloids 0.764 Tryptophan alkaloids 0.370 Simple indole alkaloids 0.194 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.568 Alkyl aryl ethers 0.667 Alkyl aryl ethers 0.667 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 250.108 156 2.602 731118865596998244 731117566746819738 647 +1 C9H17NO5 [M + H]+ C9H18NO5+ Fatty acids 0.984 Fatty amides 0.836 N-acyl amines 0.983 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.938 Amino acids and derivatives 0.937 Beta amino acids and derivatives 0.973 Organic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; Carboxylic acids; Monosaccharides; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Beta amino acids and derivatives; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 220.119 157 2.617 731118864577782364 731117566813928606 648 +1 C9H19NO4 [M + H]+ C9H20NO4+ Fatty acids 0.999 Fatty amides 0.998 N-acyl amines 0.995 Lipids and lipid-like molecules 0.995 Fatty Acyls 0.994 Fatty amides 0.992 N-acyl amines 0.990 N-acyl amines 0.990 Organic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monosaccharides; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 206.139 158 2.632 731118856969314807 731117566868454562 649 +2 C15H23N5O4 [M + H]+ C15H24N5O4+ Carbohydrates 0.990 Nucleosides 0.988 Purine nucleosides 0.973 Nucleosides, nucleotides, and analogues 0.856 Purine nucleosides 0.630 Purine nucleosides 0.630 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrimidines and pyrimidine derivatives; Imidazoles; Alcohols and polyols; Purines and purine derivatives; Organonitrogen compounds; Nucleosides, nucleotides, and analogues; Organooxygen compounds; Azoles; Purine nucleosides; Aminopyrimidines and derivatives; Diazines; Monosaccharides; Secondary alcohols; Imidazopyrimidines; Glycosyl compounds; Glycosylamines; Substituted imidazoles; N-substituted imidazoles; Amines; Primary amines; 6-aminopurines; Imidolactams; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 338.182 159 2.650 731118859410399751 731117566914591910 650 +1 C10H12O5 [M + H]+ C10H13O5+ Shikimates and Phenylpropanoids 0.810 Coumarins 0.080 Iridoids monoterpenoids 0.102 Benzenoids 0.963 Phenols 0.779 Methoxyphenols 0.871 Methoxyphenols 0.871 Organic compounds; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Primary alcohols; Organooxygen compounds; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 213.076 160 2.660 731118855404839375 731117566960729258 651 +1 C16H22O10 [M + Na]+ C16H22NaO10+ Terpenoids 0.894 Monoterpenoids 0.914 Iridoids monoterpenoids 0.737 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.989 Monosaccharides 0.920 Hexoses 0.724 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 397.112 160 2.661 731118866234532485 731117567006866606 652 +1 C18H27NO10 [M + H]+ C18H28NO10+ Amino acids and Peptides 0.996 Amino acid glycosides 1.000 Cyanogenic glycosides 1.000 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.999 Glycosyl compounds 0.994 Cyanogenic glycosides 0.974 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Cyanogenic glycosides; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 418.172 160 2.670 731118864284181073 731117567048809650 653 +1 C15H27NO10 [M + H]+ C15H28NO10+ Amino acids and Peptides 0.203 Aminosugars and aminoglycosides 0.138 N-acyl amines 0.107 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.992 Amino acids, peptides, and analogues 0.645 Amino acids and derivatives 0.641 Beta amino acids and derivatives 0.797 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Secondary carboxylic acid amides; Fatty acyl glycosides; Carbonyl compounds; Beta amino acids and derivatives; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 382.172 162 2.700 731118871976534725 731117567094946998 654 +1 C11H14N6O6 [M + Na]+ C11H14N6NaO6+ Carbohydrates 0.596 Nucleosides 0.336 Purine nucleosides 0.250 Organic acids and derivatives 0.957 Carboxylic acids and derivatives 0.641 Amino acids, peptides, and analogues 0.556 Amino acids and derivatives 0.547 Amino acids and derivatives 0.547 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrimidines and pyrimidine derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Pyrimidones; Organooxygen compounds; Amino acids and derivatives; Diazines; Imidazopyrimidines; Carbonyl compounds; Amines; Vinylogous amides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 349.086 162 2.700 731118877026476752 731117567141084346 655 +1 C9H17NO5 [M + H]+ C9H18NO5+ Fatty acids 0.986 Fatty amides 0.849 N-acyl amines 0.984 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.944 Amino acids and derivatives 0.942 Beta amino acids and derivatives 0.976 Organic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; Carboxylic acids; Monosaccharides; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Beta amino acids and derivatives; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 220.119 162 2.705 731118865970291321 731117567187221694 656 +1 C14H23NO7 [M + H]+ C14H24NO7+ Amino acids and Peptides 0.806 Amino acid glycosides 0.858 Cyanogenic glycosides 0.868 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.994 Monosaccharides 0.949 Hexoses 0.750 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Monoalkylamines; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Amines; Primary amines; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 318.155 164 2.730 731118865924153967 731117567233359042 657 +1 C17H20N2O9 [M + H]+ C17H21N2O9+ Alkaloids 0.332 Tyrosine alkaloids 0.570 Phenylethylamines 0.214 Organic acids and derivatives 0.816 Carboxylic acids and derivatives 0.725 Amino acids, peptides, and analogues 0.502 Amino acids and derivatives 0.504 Amino acids 0.508 Organic compounds; Amino acids, peptides, and analogues; Alcohols and polyols; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monoalkylamines; Carboxylic acid derivatives; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Primary amines; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 397.125 165 2.755 731118891605877552 731117567279496390 658 +1 C9H18N2O3 [M + H]+ C9H19N2O3+ Amino acids and Peptides 0.984 Small peptides 0.995 Aminoacids 0.676 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.993 Amino acids and derivatives 0.993 Alpha amino acids 0.857 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; Carboxylic acids; Primary carboxylic acid amides; Secondary carboxylic acid amides; Carbonyl compounds; Alpha amino acids; Amines; Primary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Glutamine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 203.140 166 2.763 731118870772769472 731117567342410954 659 +1 C14H20O8 [M + H3N + H]+ C14H24NO8+ Shikimates and Phenylpropanoids 0.948 Phenylpropanoids (C6-C3) 0.706 Cinnamic acids and derivatives 0.679 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.997 Glycosyl compounds 0.971 Phenolic glycosides 0.825 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Ethers; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 334.150 166 2.766 731118892859974474 731117567459851474 661 +1 C14H10FN5O4 [M + K]+ C14H10FKN5O4+ Alkaloids 0.265 Nucleosides 0.187 Purine alkaloids 0.071 Organic 1,3-dipolar compounds 0.763 Allyl-type 1,3-dipolar organic compounds 0.791 Organic nitro compounds 0.810 C-nitro compounds 0.811 Nitroaromatic compounds 0.807 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Aryl fluorides; Fluorobenzenes; Organic nitro compounds; Diazines; Organic oxoazanium compounds; Organofluorides; Furazans; Benzene and substituted derivatives; Benzenoids; Amines; Aryl halides; Organic zwitterions; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Propargyl-type 1,3-dipolar organic compounds; Organic oxides; C-nitro compounds; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Nitroaromatic compounds; Organic nitrogen compounds; Chemical entities 370.035 166 2.766 731118892025307963 731117567518571734 662 +2 C17H27N2O5 [M + Na]+ C17H27N2NaO5+ Alkaloids 0.428 Tyrosine alkaloids 0.236 Phenylethylamines 0.251 Benzenoids 0.574 Benzene and substituted derivatives 0.567 Benzene and substituted derivatives 0.567 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 362.181 166 2.767 731118870391087796 731117567619235038 664 +2 C15H18Cl2O5 [M + Na]+ C15H18Cl2NaO5+ Polyketides 0.464 Aromatic polyketides 0.280 Simple aromatic polyketides 0.041 Benzenoids 0.908 Benzene and substituted derivatives 0.887 Halobenzenes 0.881 Chlorobenzenes 0.901 Dichlorobenzenes 0.750 Organic compounds; Halobenzenes; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organooxygen compounds; Aryl chlorides; Carboxylic acid derivatives; Chlorobenzenes; Monocarboxylic acids and derivatives; Carboxylic acid esters; Organochlorides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dichlorobenzenes; Aryl halides; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 371.041 166 2.767 731118904608220067 731117567728286950 666 +1 C13H12O12 [M + H]+ C13H13O12+ Shikimates and Phenylpropanoids 0.765 Coumarins 0.370 Isocoumarins 0.429 Benzenoids 0.802 Phenols 0.615 1-hydroxy-2-unsubstituted benzenoids 0.555 1-hydroxy-2-unsubstituted benzenoids 0.555 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 361.040 166 2.767 731118916410991653 731117567833144558 668 +1 C14H20O8 [M + H]+ C14H21O8+ Shikimates and Phenylpropanoids 0.896 Phenylethanoids (C6-C2) 0.612 Phenylethanoids 0.610 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.998 Glycosyl compounds 0.984 Phenolic glycosides 0.686 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Ethers; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 317.124 166 2.768 731118903148602246 731117567887670514 669 +5 C13H21N3O3S [M + K]+ C13H21KN3O3S+ Alkaloids 0.387 Small peptides 0.099 Polyamines 0.027 Benzenoids 0.988 Benzene and substituted derivatives 0.985 Benzenesulfonamides 0.988 Benzenesulfonamides 0.988 Organic compounds; Organosulfur compounds; Benzenesulfonamides; Organic acids and derivatives; Organosulfonic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Sulfonylureas; Sulfonyls; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Aminosulfonyl compounds; Organic oxides; Hydrocarbon derivatives; Benzenesulfonyl compounds; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 338.093 166 2.768 731118922710836286 731117567938002166 670 +1 C14H20O8 [M + Na]+ C14H20NaO8+ Shikimates and Phenylpropanoids 0.477 Phenylpropanoids (C6-C3) 0.600 Cinnamic acids and derivatives 0.565 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.974 Glycosyl compounds 0.835 Phenolic glycosides 0.574 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Styrenes; Alcohols and polyols; Phenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Cinnamic acids and derivatives; Monocarboxylic acids and derivatives; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 339.106 166 2.768 731118868935664285 731117567984139514 671 +1 C14H16O6 [M + H]+ C14H17O6+ Shikimates and Phenylpropanoids 0.830 Coumarins 0.545 Isocoumarins 0.579 Benzenoids 0.849 Phenols 0.589 1-hydroxy-2-unsubstituted benzenoids 0.630 1-hydroxy-2-unsubstituted benzenoids 0.630 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Ethers; Primary alcohols; Organooxygen compounds; Monosaccharides; Secondary alcohols; Polyols; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 281.103 166 2.768 731119010925438510 731117568076414206 672 +1 C14H20O8 [M + K]+ C14H20KO8+ Shikimates and Phenylpropanoids 0.448 Phenylpropanoids (C6-C3) 0.155 Iridoids monoterpenoids 0.205 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.709 Glycosyl compounds 0.503 O-glycosyl compounds 0.606 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 355.079 166 2.769 731118882286134019 731117568126745858 674 +1 C14H20O8 [M - H2O + H]+ C14H19O7+ Shikimates and Phenylpropanoids 0.870 Phenylethanoids (C6-C2) 0.413 Phenylethanoids 0.411 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.997 Glycosyl compounds 0.979 Phenolic glycosides 0.823 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Ethers; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 299.113 166 2.769 731118930512241756 731117568177077510 675 +1 C14H14O5 [M + H]+ C14H15O5+ Shikimates and Phenylpropanoids 0.835 Coumarins 0.383 Isocoumarins 0.479 Benzenoids 0.878 Phenols 0.594 1-hydroxy-2-unsubstituted benzenoids 0.621 1-hydroxy-2-unsubstituted benzenoids 0.621 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Phenols; Ethers; Organic acids and derivatives; Organooxygen compounds; Secondary alcohols; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 263.092 166 2.769 731118911797257205 731117568227409162 676 +1 C30H33NO14S [M + Na]+ C30H33NNaO14S+ Alkaloids 0.300 Amino acid glycosides 0.724 Cyanogenic glycosides 0.173 Organic oxygen compounds 0.999 Organooxygen compounds 0.995 Carbohydrates and carbohydrate conjugates 0.944 Monosaccharides 0.864 Hexoses 0.735 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Ethers; Organic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Thioacetals; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; Monothioacetals; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Sulfenyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 686.151 166 2.769 731119080131454832 731117568281935118 677 +5 C26H37N3O15 [M + Na]+ C26H37N3NaO15+ Carbohydrates 0.998 Nucleosides 0.992 Pyrimidine nucleosides 0.998 Nucleosides, nucleotides, and analogues 0.817 Pyrimidine nucleosides 0.762 Pyrimidine nucleosides 0.762 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrimidines and pyrimidine derivatives; Alcohols and polyols; Phenols; Lactams; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Nucleosides, nucleotides, and analogues; Pyrimidones; Benzoyl derivatives; Organooxygen compounds; Organic carbonic acids and derivatives; Pyrimidine nucleosides; Ureas; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Cresols; Diazines; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; Hydropyrimidines; Glycosylamines; O-glycosyl compounds; Benzene and substituted derivatives; O-methoxybenzoic acids and derivatives; Benzenoids; Vinylogous amides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 654.210 166 2.770 731118949118174461 731117568420347162 680 +1 C14H18O8 [M + Na]+ C14H18NaO8+ Shikimates and Phenylpropanoids 0.828 Phenylpropanoids (C6-C3) 0.128 Cinnamic acids and derivatives 0.133 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.985 Monosaccharides 0.922 Hexoses 0.682 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 337.090 166 2.770 731118952960156947 731117568374209814 679 +1 C32H31N5O6S2 [M + K]+ C32H31KN5O6S2+ Amino acids and Peptides 0.461 Tryptophan alkaloids 0.230 Cyclamides 0.095 Benzenoids 0.960 Benzene and substituted derivatives 0.638 Benzene and substituted derivatives 0.638 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Pyridines and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Sulfonyls; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 684.136 166 2.770 731119863820384193 731117568470678814 681 +1 C22H29N3O6S [M + K]+ C22H29KN3O6S+ Alkaloids 0.583 Tryptophan alkaloids 0.252 Carboline alkaloids 0.224 Benzenoids 0.937 Benzene and substituted derivatives 0.657 Benzenesulfonyl compounds 0.597 Benzenesulfonyl compounds 0.597 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Alcohols and polyols; Ethers; Organic acids and derivatives; Organosulfonic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Sulfonyls; Secondary alcohols; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Benzenesulfonyl compounds; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 502.141 166 2.770 731118980067943831 731117568567147814 683 +1 C14H18O8 [M - H2O + H]+ C14H17O7+ Shikimates and Phenylpropanoids 0.731 Phenolic acids (C6-C1) 0.343 Simple phenolic acids 0.536 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.991 Glycosyl compounds 0.942 Phenolic glycosides 0.860 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; Phenoxy compounds; Chemical entities 297.098 166 2.770 731119621997785069 731117568613285162 684 +1 C11H18N8O3 [M + Na]+ C11H18N8NaO3+ Carbohydrates 0.997 Nucleosides 0.997 Purine nucleosides 0.989 Nucleosides, nucleotides, and analogues 0.835 Purine nucleosides 0.702 Purine nucleosides 0.702 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrimidines and pyrimidine derivatives; Imidazoles; Alcohols and polyols; Purines and purine derivatives; Organonitrogen compounds; Primary alcohols; Nucleosides, nucleotides, and analogues; Organooxygen compounds; Azoles; Purine nucleosides; Aminopyrimidines and derivatives; Diazines; Monosaccharides; Secondary alcohols; Imidazopyrimidines; Glycosylamines; Substituted imidazoles; N-substituted imidazoles; Amines; Primary amines; 6-aminopurines; Imidolactams; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 333.138 166 2.771 731118898933326692 731117568659422510 685 +1 C19H22O17 [M + H]+ C19H23O17+ Shikimates and Phenylpropanoids 0.965 Flavonoids 0.759 Flavonols 0.132 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.985 Glycosyl compounds 0.929 O-glycosyl compounds 0.850 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Catechols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Benzenediols; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 523.093 166 2.771 731119149643655389 731117568751697206 687 +1 C11H12O14 [M + H]+ C11H13O14+ Carbohydrates 0.974 Saccharides 0.988 Monosaccharides 0.930 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.746 Monosaccharides 0.548 Monosaccharides 0.548 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Monocarboxylic acids and derivatives; Carboxylic acids; Monosaccharides; Secondary alcohols; Carbonyl compounds; Polyols; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 369.030 166 2.771 731119638577868924 731117568705559858 686 +1 C12H12O4 [M + H]+ C12H13O4+ Shikimates and Phenylpropanoids 0.445 Coumarins 0.184 Isocoumarins 0.291 Benzenoids 0.878 Phenols 0.504 Phenols 0.504 Organic compounds; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 221.081 166 2.771 731118903714833297 731117568793640250 688 +3 C25H42O17 [M + K]+ C25H42KO17+ Shikimates and Phenylpropanoids 0.924 Phenylethanoids (C6-C2) 0.933 Phenylethanoids 0.934 Phenylpropanoids and polyketides 0.765 Cinnamic acids and derivatives 0.851 Hydroxycinnamic acids and derivatives 0.887 Coumaric acids and derivatives 0.905 Coumaric acids and derivatives 0.905 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alcohols and polyols; Phenols; Catechols; Tyrosols and derivatives; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Benzenediols; Hydroxycinnamic acids and derivatives; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 653.206 166 2.771 731119034937829044 731117568839777598 689 +1 C12H10O3 [M + H]+ C12H11O3+ Shikimates and Phenylpropanoids 0.478 Naphthalenes 0.286 Naphthoquinones 0.439 Benzenoids 0.892 Benzenoids 0.892 Organic compounds; Organoheterocyclic compounds; Ketones; Organic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 203.071 166 2.772 731118909180011477 731117568881720642 690 +1 C28H43NO16 [M + H]+ C28H44NO16+ Amino acids and Peptides 0.563 Amino acid glycosides 0.754 Cyanogenic glycosides 0.746 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.994 Glycosyl compounds 0.989 O-glycosyl compounds 0.984 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Catechols; Tyrosols and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Benzenediols; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 650.266 166 2.773 731119042898618070 731117568961412426 692 +2 C18H13NO5 [M + K]+ C18H13KNO5+ Alkaloids 0.979 Tyrosine alkaloids 0.378 Isoquinoline alkaloids 0.058 Organoheterocyclic compounds 0.989 Benzodioxoles 0.709 Benzodioxoles 0.709 Organic compounds; Organoheterocyclic compounds; Ketones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Monocarboxylic acids and derivatives; Carboxylic acids; Acetals; Carbonyl compounds; Benzenoids; Aryl ketones; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 362.043 166 2.773 731118966637782325 731117568999161166 693 +1 C20H25NO4 [M + H]+ C20H26NO4+ Alkaloids 0.316 Tyrosine alkaloids 0.852 Morphinan alkaloids 0.150 Benzenoids 0.983 Phenol ethers 0.805 Anisoles 0.528 Anisoles 0.528 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tertiary amines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 344.186 167 2.791 731118908148212682 731117569053687122 694 +1 C12H20O8 [M + Na]+ C12H20NaO8+ Fatty acids 0.248 Fatty acyl glycosides 0.441 Fatty acyl glycosides of mono- and disaccharides 0.457 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.992 Monosaccharides 0.943 Hexoses 0.832 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Monocarboxylic acids and derivatives; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 315.106 168 2.807 731119047168419580 731117569099824470 695 +1 C14H21NO8 [M + H]+ C14H22NO8+ Amino acids and Peptides 0.604 Amino acid glycosides 0.885 Cyanogenic glycosides 0.910 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.994 Monosaccharides 0.957 Hexoses 0.800 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Monoalkylamines; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Amines; Primary amines; Aralkylamines; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 332.135 169 2.809 731118911461712874 731117569154350426 696 +1 C14H18O9 [M + H3N + H]+ C14H22NO9+ Polyketides 0.784 Phloroglucinols 0.956 Acyl phloroglucinols 0.983 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.998 Glycosyl compounds 0.983 Phenolic glycosides 0.932 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Ketones; Acetophenones; Alcohols and polyols; Phenols; Ethers; Organic acids and derivatives; Primary alcohols; Benzoyl derivatives; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Aryl ketones; Aryl alkyl ketones; Vinylogous acids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Phenylketones; Alkyl-phenylketones; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 348.130 169 2.815 731118907229660078 731117569200487774 697 +1 C14H27NO8 [M + H]+ C14H28NO8+ Fatty acids 0.698 Aminosugars and aminoglycosides 0.269 N-acyl amines 0.139 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.960 Monosaccharides 0.887 Monosaccharides 0.887 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; 1,2-aminoalcohols; Oxanes; Polyols; Amines; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 338.182 169 2.817 731118913026188302 731117569242430818 698 +1 C14H18O9 [M + Na]+ C14H18NaO9+ Shikimates and Phenylpropanoids 0.547 Phenolic acids (C6-C1) 0.723 Simple phenolic acids 0.593 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.981 Monosaccharides 0.957 Hexoses 0.832 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 353.085 169 2.821 731118913047159834 731117569280179558 699 +1 C16H14N2O4 [M + H]+ C16H15N2O4+ Alkaloids 0.879 Anthranilic acid alkaloids 0.240 Benzodiazepine alkaloids 0.017 Organic acids and derivatives 0.742 Carboxylic acids and derivatives 0.648 Amino acids, peptides, and analogues 0.621 Amino acids and derivatives 0.622 Amino acids and derivatives 0.622 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Benzenediols; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Secondary amines; Secondary alkylarylamines; Aralkylamines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 299.103 170 2.826 731118987382810075 731117569364065646 701 +2 C21H27NO12 [M - H2O + H]+ C21H26NO11+ Alkaloids 0.686 Amino acid glycosides 0.326 Cyanogenic glycosides 0.263 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.995 Disaccharides 0.672 Disaccharides 0.672 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Catechols; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Organonitrogen compounds; Primary alcohols; Benzoyl derivatives; Organooxygen compounds; Benzenediols; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 468.151 170 2.837 731118935046284409 731117569406008690 702 +1 C15H13NO5 [M + H]+ C15H14NO5+ Alkaloids 0.729 Anthranilic acid alkaloids 0.405 Anthranillic acid derivatives 0.197 Benzenoids 0.999 Benzene and substituted derivatives 0.989 Benzoic acids and derivatives 0.804 Hydroxybenzoic acid derivatives 0.626 Salicylic acid and derivatives 0.550 Organic compounds; Phenols; Catechols; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Salicylic acid and derivatives; Carboxylic acid derivatives; Hydroxybenzoic acid derivatives; Benzenediols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Vinylogous acids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 288.088 170 2.839 731118921293161520 731117569447951734 703 +3 C21H27NO12 [M - H4O2 + H]+ C21H24NO10+ Alkaloids 0.351 Amino acid glycosides 0.477 Cyanogenic glycosides 0.470 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.998 Glycosyl compounds 0.991 Phenolic glycosides 0.603 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Catechols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Benzenediols; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 450.140 170 2.841 731118944743515344 731117569489894778 704 +1 C16H12N2O5 [M + H]+ C16H13N2O5+ Alkaloids 0.721 Anthranilic acid alkaloids 0.196 Phenoxazine alkaloids 0.588 Benzenoids 0.971 Phenols 0.616 1-hydroxy-2-unsubstituted benzenoids 0.579 1-hydroxy-2-unsubstituted benzenoids 0.579 Organic compounds; Organoheterocyclic compounds; Pyrans; Phenols; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Benzenoids; Amines; Primary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 313.083 171 2.849 731118996157294064 731117569531837822 705 +1 C11H12N2O3 [M + H]+ C11H13N2O3+ Amino acids and Peptides 0.965 Small peptides 0.990 Aminoacids 0.992 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.996 Amino acids, peptides, and analogues 0.987 Amino acids and derivatives 0.987 Alpha amino acids 0.968 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenols; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monoalkylamines; Monocarboxylic acids and derivatives; Carboxylic acids; Indolyl carboxylic acids and derivatives; Serotonins; Carbonyl compounds; Substituted pyrroles; Benzene and substituted derivatives; Alpha amino acids; Benzenoids; Amines; Primary amines; Aralkylamines; Organic oxides; Hydrocarbon derivatives; Hydroxyindoles; Amino acids; 3-alkylindoles; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 221.093 171 2.850 731118935201473672 731117569573780866 706 +1 C17H27NO10 [M + H]+ C17H28NO10+ Amino acids and Peptides 0.763 Amino acid glycosides 0.923 Cyanogenic glycosides 0.928 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.982 Monosaccharides 0.917 Hexoses 0.713 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 406.172 172 2.865 731119001773467148 731117569653472650 708 +1 C15H20O10 [M + H]+ C15H21O10+ Shikimates and Phenylpropanoids 0.922 Phenolic acids (C6-C1) 0.408 Simple phenolic acids 0.080 Phenylpropanoids and polyketides 0.317 Tannins 0.837 Hydrolyzable tannins 0.814 Hydrolyzable tannins 0.814 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Benzoic acids and derivatives; Methoxyphenols; Tannins; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hydroxybenzoic acid derivatives; Gallic acid and derivatives; Benzoic acid esters; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Hydrolyzable tannins; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Methoxybenzoic acids and derivatives; M-methoxybenzoic acids and derivatives; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; p-Hydroxybenzoic acid esters; p-Hydroxybenzoic acid alkyl esters; Phenoxy compounds; Chemical entities 361.114 172 2.866 731118947515950318 731117569699609998 709 +1 C12H18AsN3O7 [M + Na]+ C12H18AsN3NaO7+ Carbohydrates 0.797 Nucleosides 0.837 Pyrimidine nucleosides 0.195 Organometallic compounds 0.995 Organometalloid compounds 0.995 Organoarsenic compounds 0.998 Pentavalent organic arsenic compounds 0.736 Pentaorganoarsanes 0.736 Organic compounds; Organoheterocyclic compounds; Organonitrogen compounds; Organooxygen compounds; Organoarsenic compounds; Organometallic compounds; Organometalloid compounds; Organic salts; Organic oxides; Organic metalloid salts; Organic metal salts; Pentavalent organic arsenic compounds; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Pentaorganoarsanes; Oxygen-containing organoarsenic compounds; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 414.025 172 2.866 731118929589494854 731117569741553042 710 +1 C15H20O10 [M + H3N + H]+ C15H24NO10+ Shikimates and Phenylpropanoids 0.873 Phenolic acids (C6-C1) 0.509 Simple phenolic acids 0.133 Phenylpropanoids and polyketides 0.319 Tannins 0.894 Hydrolyzable tannins 0.879 Hydrolyzable tannins 0.879 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Benzoic acids and derivatives; Methoxyphenols; Tannins; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hydroxybenzoic acid derivatives; Gallic acid and derivatives; Benzoic acid esters; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Hydrolyzable tannins; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Methoxybenzoic acids and derivatives; M-methoxybenzoic acids and derivatives; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; Phenoxy compounds; Chemical entities 378.140 172 2.868 731118933620221033 731117569787690390 711 +1 C15H20O10 [M + Na]+ C15H20NaO10+ Shikimates and Phenylpropanoids 0.898 Phenolic acids (C6-C1) 0.480 Simple phenolic acids 0.084 Phenylpropanoids and polyketides 0.319 Tannins 0.675 Hydrolyzable tannins 0.675 Hydrolyzable tannins 0.675 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Benzoic acids and derivatives; Methoxyphenols; Tannins; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hydroxybenzoic acid derivatives; Gallic acid and derivatives; Benzoic acid esters; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Hydrolyzable tannins; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Methoxybenzoic acids and derivatives; M-methoxybenzoic acids and derivatives; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; p-Hydroxybenzoic acid esters; Phenoxy compounds; Chemical entities 383.096 172 2.868 731118937432843415 731117569829633434 712 +1 C12H17NO2 [M + H]+ C12H18NO2+ Amino acids and Peptides 0.500 Small peptides 0.518 Aminoacids 0.317 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.989 Amino acids and derivatives 0.989 Phenylalanine and derivatives 0.920 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenethylamines; Amphetamines and derivatives; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Quaternary ammonium salts; Monocarboxylic acids and derivatives; Carboxylic acid salts; Carboxylic acids; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acids; Benzenoids; Amines; Phenylpropanoic acids; Organic cations; Organic salts; Aralkylamines; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 208.134 173 2.880 731118935432160403 731117569968045478 715 +1 C12H17NO2 [M + Na]+ C12H17NNaO2+ Alkaloids 0.654 Tyrosine alkaloids 0.356 Phenylethylamines 0.274 Organic acids and derivatives 0.933 Carboxylic acids and derivatives 0.937 Amino acids, peptides, and analogues 0.745 Amino acids and derivatives 0.746 Amino acids and derivatives 0.746 Organic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Methyl esters; Aralkylamines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 230.116 173 2.882 731118967837353279 731117570014182826 716 +1 C11H9Cl2NO4 [M + H]+ C11H10Cl2NO4+ Shikimates and Phenylpropanoids 0.626 Coumarins 0.728 Isocoumarins 0.565 Benzenoids 0.984 Benzene and substituted derivatives 0.812 Halobenzenes 0.773 Chlorobenzenes 0.773 Dichlorobenzenes 0.608 Organic compounds; Halobenzenes; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organooxygen compounds; Aryl chlorides; Chlorobenzenes; Monocarboxylic acids and derivatives; Organochlorides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dichlorobenzenes; Aryl halides; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 289.999 173 2.889 731118975684896106 731117570093874610 718 +1 C18H16N2O4 [M + H]+ C18H17N2O4+ Alkaloids 0.922 Anthranilic acid alkaloids 0.273 Benzodiazepine alkaloids 0.115 Benzenoids 0.997 Phenols 0.508 1-hydroxy-2-unsubstituted benzenoids 0.521 1-hydroxy-2-unsubstituted benzenoids 0.521 Organic compounds; Organoheterocyclic compounds; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 325.119 174 2.906 731118950628123912 731117570131623350 719 +1 C17H17NO5 [M + H]+ C17H18NO5+ Amino acids and Peptides 0.678 Small peptides 0.683 Aminoacids 0.693 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.998 Amino acids, peptides, and analogues 0.987 Amino acids and derivatives 0.987 Phenylalanine and derivatives 0.968 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenols; Phenethylamines; Amphetamines and derivatives; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Alpha amino acids; Benzenoids; Amines; Phenylpropanoic acids; Aralkylamines; Organic oxides; Hydrocarbon derivatives; Amino acids; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 316.119 174 2.908 731118977320674689 731117570173566394 720 +1 C11H15NO7S [M + H]+ C11H16NO7S+ Fatty acids 0.542 β-lactams 0.438 Penicillins 0.043 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.863 Amino acids and derivatives 0.861 N-acyl-alpha amino acids and derivatives 0.516 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Thioethers; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Sulfenyl compounds; Dialkylthioethers; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 306.065 175 2.909 731118940062672047 731117570211315134 721 +1 C11H14O6 [M + H]+ C11H15O6+ Polyketides 0.728 Phloroglucinols 0.478 Acyl phloroglucinols 0.730 Benzenoids 0.910 Phenols 0.795 Methoxyphenols 0.738 Methoxyphenols 0.738 Organic compounds; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 243.087 175 2.915 731118944353445059 731117570253258178 722 +1 C20H26N2O6 [M + Na]+ C20H26N2NaO6+ Alkaloids 0.894 Tyrosine alkaloids 0.250 Isoquinoline alkaloids 0.016 Benzenoids 0.995 Phenol ethers 0.979 Anisoles 0.951 Anisoles 0.951 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 413.169 176 2.941 731118945280386275 731117570295201222 723 +1 C10H9N4O2 [M + H]+ C10H10N4O2+ Alkaloids 0.942 Anthranilic acid alkaloids 0.600 Quinazoline alkaloids 0.203 Benzenoids 0.961 Benzenoids 0.961 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 218.079 177 2.945 731118954952451358 731117570332949962 724 +1 C15H14O11 [M + Na]+ C15H14NaO11+ Shikimates and Phenylpropanoids 0.988 Coumarins 0.851 Simple coumarins 0.833 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.968 Glycosyl compounds 0.789 Phenolic glycosides 0.743 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lactones; Coumaric acids and derivatives; Pyrans; Alcohols and polyols; Phenols; Sugar acids and derivatives; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Glucuronides; Hydroxy acids and derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Hydroxycinnamic acids and derivatives; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Beta hydroxy acids and derivatives; Carbonyl compounds; Oxanes; Glucuronic acid derivatives; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; O-glucuronides; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 393.044 177 2.947 731118968978203973 731117570374893006 725 +2 C20H14FN3O3S2 [M + K]+ C20H14FKN3O3S2+ Alkaloids 0.700 Histidine alkaloids 0.058 Imidazole alkaloids 0.059 Benzenoids 0.998 Phenol ethers 0.697 Anisoles 0.515 Anisoles 0.515 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Halobenzenes; Alkyl aryl ethers; Anisoles; Ethers; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Aryl fluorides; Fluorobenzenes; Organofluorides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Aryl thioethers; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 466.007 178 2.959 731118971796776287 731117570412641746 726 +1 C15H14O11 [M + H3N + H]+ C15H18NO11+ Shikimates and Phenylpropanoids 0.948 Coumarins 0.473 Flavonols 0.463 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.744 Glycosyl compounds 0.539 Glycosyl compounds 0.539 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Pyranones and derivatives; Carboxylic acids; Monosaccharides; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 388.088 178 2.960 731118971624809809 731117570454584790 727 +1 C16H16N2O5 [M + H]+ C16H17N2O5+ Amino acids and Peptides 0.975 Small peptides 0.988 Aminoacids 0.991 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.998 Amino acids, peptides, and analogues 0.992 Amino acids and derivatives 0.992 Alpha amino acids 0.980 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Monoalkylamines; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acids; Benzenoids; Amines; Primary amines; Aralkylamines; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 317.114 178 2.961 731118961533314345 731117570496527834 728 +1 C25H29N3O18S3 [M + K]+ C25H29KN3O18S3+ Amino acids and Peptides 0.730 Oligopeptides 0.139 Simple phenolic acids 0.044 Organic acids and derivatives 0.983 Organic sulfonic acids and derivatives 0.740 Organosulfonic acids and derivatives 0.740 Arylsulfonic acids and derivatives 0.512 Arylsulfonic acids and derivatives 0.512 Organic compounds; Organosulfur compounds; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organosulfonic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Sulfonyls; Organosulfonic acids; Carbonyl compounds; Arylsulfonic acids and derivatives; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 794.027 178 2.963 731120106469260427 731117570538470878 729 +1 C15H14O11 [M - H2O + H]+ C15H13O10+ Shikimates and Phenylpropanoids 0.994 Flavonoids 0.857 Flavonols 0.591 Phenylpropanoids and polyketides 0.944 Flavonoids 0.459 Flavonoid glycosides 0.297 Flavonoid O-glycosides 0.268 Flavonoid O-glucuronides 0.515 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Coumarins and derivatives; Sugar acids and derivatives; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Glucuronides; Hydroxy acids and derivatives; Pyranones and derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Beta hydroxy acids and derivatives; Carbonyl compounds; Oxanes; Glucuronic acid derivatives; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; O-glucuronides; Flavonoid O-glucuronides; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 353.051 178 2.965 731118985361155532 731117570618162662 731 +1 C33H27N9O9S2 [M + H]+ C33H28N9O9S2+ Amino acids and Peptides 0.287 Oligopeptides 0.554 Cyclamides 0.138 Benzenoids 0.933 Phenols 0.560 1-hydroxy-2-unsubstituted benzenoids 0.519 1-hydroxy-2-unsubstituted benzenoids 0.519 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Phenols; Lactams; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid derivatives; Thioethers; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 758.142 178 2.965 731119230459505132 731117570660105706 732 +1 C15H14O11 [M + H]+ C15H15O11+ Shikimates and Phenylpropanoids 0.948 Coumarins 0.596 Isocoumarins 0.256 Organoheterocyclic compounds 0.977 Benzopyrans 0.844 1-benzopyrans 0.624 1-benzopyrans 0.624 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lactones; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Pyranones and derivatives; Carboxylic acids; Monosaccharides; Secondary alcohols; Carbonyl compounds; Oxanes; Polyols; Benzenoids; 1-benzopyrans; 2-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 371.061 178 2.966 731119044718946019 731117570702048750 733 +1 C18H17N3O3 [M + H]+ C18H18N3O3+ Alkaloids 0.946 Anthranilic acid alkaloids 0.303 Benzodiazepine alkaloids 0.211 Organic acids and derivatives 0.965 Carboxylic acids and derivatives 0.936 Amino acids, peptides, and analogues 0.631 Amino acids and derivatives 0.630 Amino acids and derivatives 0.630 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Phenols; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Benzene and substituted derivatives; Benzenoids; Amines; Aralkylamines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 324.135 178 2.967 731119234137909753 731117570743991794 734 +1 C22H29NO9 [M + Na]+ C22H29NNaO9+ Amino acids and Peptides 0.734 Macrolides 0.558 3-Spirotetramic acids 0.112 Organic acids and derivatives 0.988 Carboxylic acids and derivatives 0.962 Dicarboxylic acids and derivatives 0.591 Dicarboxylic acids and derivatives 0.591 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 474.174 178 2.968 731119049345263378 731117570781740534 735 +1 C15H25NO9 [M + H]+ C15H26NO9+ Amino acids and Peptides 0.884 Amino acid glycosides 0.743 Cyanogenic glycosides 0.724 Lipids and lipid-like molecules 0.789 Fatty Acyls 0.823 Fatty acyl glycosides 0.717 Fatty acyl glycosides of mono- and disaccharides 0.620 Fatty acyl glycosides of mono- and disaccharides 0.620 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Secondary carboxylic acid amides; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 364.161 178 2.969 731119005967771159 731117570823683578 736 +1 C18H17N3O4 [M + H]+ C18H18N3O4+ Alkaloids 0.604 Anthranilic acid alkaloids 0.564 Benzodiazepine alkaloids 0.168 Organic acids and derivatives 0.977 Carboxylic acids and derivatives 0.833 Amino acids, peptides, and analogues 0.670 Amino acids and derivatives 0.666 Amino acids and derivatives 0.666 Organic compounds; Amino acids, peptides, and analogues; Ketones; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Monoalkylamines; Primary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Primary amines; Aryl ketones; Aryl alkyl ketones; Vinylogous amides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 340.130 178 2.972 731119021000156790 731117570903375362 738 +2 C18H17N3O4 [M - H2O + H]+ C18H16N3O3+ Alkaloids 0.857 Anthranilic acid alkaloids 0.579 Benzodiazepine alkaloids 0.235 Organic acids and derivatives 0.974 Carboxylic acids and derivatives 0.940 Amino acids, peptides, and analogues 0.641 Amino acids and derivatives 0.637 Alpha amino acids and derivatives 0.657 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 322.119 178 2.972 731119059239626561 731117570865626622 737 +1 C15H27NO7S [M + K]+ C15H27KNO7S+ Amino acids and Peptides 0.998 Amino acid glycosides 0.999 Cyanogenic glycosides 0.630 Organic oxygen compounds 1.000 Organooxygen compounds 0.998 Carbohydrates and carbohydrate conjugates 0.965 Monosaccharides 0.941 Hexoses 0.790 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Organic sulfuric acids and derivatives; Thioacetals; Hexoses; Monosaccharides; Secondary alcohols; Oxanes; Glycosyl compounds; Monothioacetals; Thioglycosides; Polyols; Sulfenyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 404.114 178 2.973 731119054168713002 731117570945318406 739 +1 C11H11NO7 [M + H]+ C11H12NO7+ Amino acids and Peptides 0.940 β-lactams 0.213 Aminoacids 0.112 Organic acids and derivatives 0.989 Carboxylic acids and derivatives 0.973 Amino acids, peptides, and analogues 0.646 Amino acids and derivatives 0.640 Alpha amino acids and derivatives 0.546 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 270.061 178 2.975 731118979522684300 731117570987261450 740 +1 C16H30O8 [M + H3N + H]+ C16H34NO8+ Terpenoids 0.965 Monoterpenoids 0.867 Menthane monoterpenoids 0.499 Lipids and lipid-like molecules 0.917 Prenol lipids 0.812 Terpene glycosides 0.662 Terpene glycosides 0.662 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Monoterpenoids; Monocyclic monoterpenoids; Acetals; Secondary alcohols; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 368.229 179 2.976 731118982207038894 731117571029204494 741 +1 C18H37NO8 [M + H]+ C18H38NO8+ Amino acids and Peptides 0.778 Amino acid glycosides 0.867 Cyanogenic glycosides 0.887 Lipids and lipid-like molecules 0.834 Fatty Acyls 0.824 Fatty acyl glycosides 0.717 Alkyl glycosides 0.527 Alkyl glycosides 0.527 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Polyols; Primary amines; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 396.260 179 2.979 731119046556051185 731117571071147538 742 +1 C16H30O8 [M + Na]+ C16H30NaO8+ Terpenoids 0.888 Monoterpenoids 0.735 Fatty acyl glycosides of mono- and disaccharides 0.544 Lipids and lipid-like molecules 0.914 Prenol lipids 0.721 Terpene glycosides 0.582 Terpene glycosides 0.582 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Fatty acyl glycosides; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 373.184 179 2.979 731119049139742471 731117571113090582 743 +1 C13H18N2O2 [M + H]+ C13H19N2O2+ Alkaloids 0.579 Ornithine alkaloids 0.906 Polyamines 0.953 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.530 Amino acids and derivatives 0.524 Amino acids and derivatives 0.524 Organic compounds; Amino acids, peptides, and analogues; Styrenes; Coumaric acids and derivatives; Phenols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monoalkylamines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Primary amines; Cinnamic acid amides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 235.145 179 2.979 731119234699946500 731117571150839322 744 +1 C14H23NO7 [M + H]+ C14H24NO7+ Amino acids and Peptides 0.994 Amino acid glycosides 1.000 Cyanogenic glycosides 0.999 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.997 Glycosyl compounds 0.979 Cyanogenic glycosides 0.733 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 318.156 179 2.981 731118985050777023 731117571201170974 745 +1 C20H31NO14 [M + H]+ C20H32NO14+ Amino acids and Peptides 0.772 Amino acid glycosides 0.840 Cyanogenic glycosides 0.886 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.997 Disaccharides 0.948 Disaccharides 0.948 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 510.183 179 2.983 731119010719917602 731117571243114018 746 +1 C12H17NO5S [M + H]+ C12H18NO5S+ Alkaloids 0.870 Tyrosine alkaloids 0.944 Phenylethylamines 0.982 Organic acids and derivatives 0.989 Carboxylic acids and derivatives 0.991 Amino acids, peptides, and analogues 0.980 Amino acids and derivatives 0.980 L-alpha-amino acids 0.622 Organic compounds; Organosulfur compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Phenols; Phenethylamines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monoalkylamines; Monocarboxylic acids and derivatives; Thioethers; Carboxylic acids; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Thiophenol ethers; Alpha amino acids; Benzenoids; Amines; Primary amines; Sulfenyl compounds; Alkylarylthioethers; Aralkylamines; Organic oxides; L-alpha-amino acids; Hydrocarbon derivatives; Amino acids; Cysteine and derivatives; L-cysteine-S-conjugates; Organopnictogen compounds; Organic oxygen compounds; Aryl thioethers; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 288.091 179 2.990 731118991036048869 731117571289251366 747 +1 C21H26N2O9 [M + H]+ C21H27N2O9+ Alkaloids 0.987 Nicotinic acid alkaloids 0.968 Pyridine alkaloids 0.968 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.976 Glycosyl compounds 0.959 O-glycosyl compounds 0.711 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyridines and derivatives; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Pyridinecarboxylic acids and derivatives; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Pyridinecarboxylic acids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 451.172 179 2.991 731118997260396027 731117571335388714 748 +1 C17H26N6O5 [M + K]+ C17H26KN6O5+ Carbohydrates 0.425 Nucleosides 0.374 Purine nucleosides 0.165 Organic acids and derivatives 0.972 Carboxylic acids and derivatives 0.876 Amino acids, peptides, and analogues 0.652 Amino acids and derivatives 0.650 Amino acids and derivatives 0.650 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrimidines and pyrimidine derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Diazines; Amines; Primary amines; Vinylogous amides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 433.161 179 2.991 731119103149795331 731117571377331758 749 +1 C16H14N2O4 [M + H]+ C16H15N2O4+ Alkaloids 0.911 Anthranilic acid alkaloids 0.779 Benzodiazepine alkaloids 0.574 Benzenoids 0.997 Benzene and substituted derivatives 0.959 Aniline and substituted anilines 0.818 Methoxyanilines 0.778 Methoxyanilines 0.778 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Aniline and substituted anilines; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxyanilines; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 299.103 179 2.992 731119070828488537 731117571415080498 750 +1 C27H45N3O12 [M + K]+ C27H45KN3O12+ Alkaloids 0.376 Pseudoalkaloids (transamidation) 0.249 Cyanogenic glycosides 0.342 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.976 Disaccharides 0.502 Disaccharides 0.502 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alkyl aryl ethers; Alcohols and polyols; Ethers; Organonitrogen compounds; Organooxygen compounds; Monosaccharides; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 642.261 180 2.993 731119014427682372 731117571457023542 751 +1 C15H14N2O3 [M + H]+ C15H15N2O3+ Alkaloids 0.809 Nicotinic acid alkaloids 0.221 Pyridine alkaloids 0.216 Organoheterocyclic compounds 0.997 Pyridines and derivatives 0.992 Pyridinecarboxylic acids and derivatives 0.955 Pyridinecarboxamides 0.696 Nicotinamides 0.592 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Pyridinecarboxylic acids and derivatives; Pyridinecarboxamides; Secondary carboxylic acid amides; Nicotinamides; Benzene and substituted derivatives; Pyridinecarboxylic acids; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 271.108 180 2.994 731119019859306079 731117571494772282 752 +1 C16H14N2O5 [M + H]+ C16H15N2O5+ Alkaloids 0.882 Anthranilic acid alkaloids 0.852 Phenoxazine alkaloids 0.185 Benzenoids 0.996 Benzene and substituted derivatives 0.940 Anilides 0.696 Anilides 0.696 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Aniline and substituted anilines; Anilides; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Organic nitro compounds; Organic oxoazanium compounds; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; N-arylamides; Allyl-type 1,3-dipolar organic compounds; Organic oxides; Methoxyanilines; Methoxybenzenes; C-nitro compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Nitroaromatic compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 315.098 180 2.995 731119058979579701 731117571536715326 753 +1 C15H16N2O4 [M + H]+ C15H17N2O4+ Alkaloids 0.984 Nicotinic acid alkaloids 0.761 Pyridine alkaloids 0.762 Benzenoids 0.988 Benzene and substituted derivatives 0.971 Anilides 0.904 Aromatic anilides 0.894 Aromatic anilides 0.894 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Aniline and substituted anilines; Anilides; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Pyridinecarboxylic acids and derivatives; Pyridinecarboxamides; Secondary carboxylic acid amides; Nicotinamides; Benzene and substituted derivatives; Phenol ethers; Pyridinecarboxylic acids; Benzenoids; Organic oxides; Methoxyanilines; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Aromatic anilides; Phenoxy compounds; Chemical entities 289.119 180 2.995 731119017678267984 731117571574464066 754 +1 C16H15NO6 [M + H]+ C16H16NO6+ Alkaloids 0.548 Tyrosine alkaloids 0.114 Phenylethylamines 0.072 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.957 Amino acids, peptides, and analogues 0.481 Amino acids and derivatives 0.480 Alpha amino acids and derivatives 0.544 Organic compounds; Alpha amino acids and derivatives; Ketones; Phenols; Catechols; Resorcinols; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Benzenediols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl ketones; Vinylogous acids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 318.098 180 3.006 731119027539076753 731117571612212806 755 +1 C16H18N2O4S [M + H]+ C16H19N2O4S+ Alkaloids 0.579 Anthranilic acid alkaloids 0.110 Pyridine alkaloids 0.042 Benzenoids 0.990 Benzene and substituted derivatives 0.969 Anilides 0.899 Anilides 0.899 Organic compounds; Organosulfur compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Aniline and substituted anilines; Anilides; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Thioethers; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Sulfenyl compounds; N-arylamides; Dialkylthioethers; Organic oxides; Methoxyanilines; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 335.107 180 3.008 731119024837944965 731117571654155850 756 +5 C37H39N5O12 [M + Na]+ C37H39N5NaO12+ Amino acids and Peptides 0.365 Oligopeptides 0.569 Cyclic peptides 0.214 Organic acids and derivatives 0.992 Carboxylic acids and derivatives 0.976 Amino acids, peptides, and analogues 0.822 Amino acids and derivatives 0.811 N-acyl-alpha amino acids and derivatives 0.644 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Monosaccharides; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 768.249 181 3.012 731119072007087978 731117571691904590 757 +1 C14H31NO8 [M + H]+ C14H32NO8+ Fatty acids 0.828 Amino acid glycosides 0.551 Cyanogenic glycosides 0.275 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.901 Monosaccharides 0.843 Hexoses 0.580 Organic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Dialkyl ethers; Hexoses; Monosaccharides; Secondary alcohols; Oxanes; Polyols; Amines; Primary amines; Hydrocarbon derivatives; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 342.213 181 3.014 731119032278640284 731117571733847634 758 +1 C19H31NO12 [M + H]+ C19H32NO12+ Amino acids and Peptides 0.511 Amino acid glycosides 0.623 Cyanogenic glycosides 0.700 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.995 Glycosyl compounds 0.979 Phenolic glycosides 0.713 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 466.193 181 3.014 731119091963586460 731117571821928026 760 +1 C11H12N2O2 [M + H]+ C11H13N2O2+ Amino acids and Peptides 1.000 Small peptides 1.000 Aminoacids 1.000 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.999 Amino acids and derivatives 0.999 Alpha amino acids 0.966 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrroles; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monoalkylamines; Monocarboxylic acids and derivatives; Carboxylic acids; Indolyl carboxylic acids and derivatives; Carbonyl compounds; Substituted pyrroles; Alpha amino acids; Benzenoids; Amines; Primary amines; Indoles; Aralkylamines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Amino acids; 3-alkylindoles; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 205.098 181 3.014 731119103703443482 731117571775790678 759 +1 C34H41N5O12S [M + Na]+ C34H41N5NaO12S+ Amino acids and Peptides 0.292 Oligopeptides 0.324 Cephalosporins 0.127 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.998 Amino acids, peptides, and analogues 0.991 Peptides 0.964 Gamma-glutamyl peptides 0.859 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Dicarboxylic acids and derivatives; Amino acids and derivatives; Peptides; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Thioethers; Carboxylic acids; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; N-acyl-alpha amino acids; Alpha amino acids; Amines; Primary amines; Gamma-glutamyl peptides; Sulfenyl compounds; Dialkylthioethers; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Cysteine and derivatives; Glutamine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Oligopeptides; Chemical entities 766.234 181 3.015 731119979004361419 731117571863871070 761 +1 C11H15NO7S [M + Na]+ C11H15NNaO7S+ Amino acids and Peptides 0.929 β-lactams 0.910 Aminoacids 0.068 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.995 Amino acids, peptides, and analogues 0.929 Amino acids and derivatives 0.927 N-acyl-alpha amino acids and derivatives 0.604 Organic compounds; Organosulfur compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Beta lactams; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 328.047 181 3.016 731119083491092347 731117571977117282 762 +1 C11H15NO7S [M + H]+ C11H16NO7S+ Amino acids and Peptides 0.658 β-lactams 0.407 Aminoglycosides 0.033 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.997 Amino acids, peptides, and analogues 0.796 Amino acids and derivatives 0.794 Alpha amino acids and derivatives 0.792 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acids; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Sulfenyl compounds; Dialkylthioethers; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 306.065 181 3.019 731119033855698600 731117572019060326 763 +1 C20H25NO10 [M + H]+ C20H26NO10+ Amino acids and Peptides 0.984 Amino acid glycosides 0.997 Cyanogenic glycosides 0.997 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.998 Glycosyl compounds 0.980 Cyanogenic glycosides 0.874 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Monocarboxylic acids and derivatives; Monosaccharides; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Cyanogenic glycosides; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 440.156 183 3.046 731119099089708990 731117572061003370 764 +1 C30H37N5O11 [M + Na]+ C30H37N5NaO11+ Carbohydrates 0.933 Nucleosides 0.923 Pyrimidine nucleosides 0.438 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.841 Glycosyl compounds 0.840 Glycosylamines 0.844 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrimidines and pyrimidine derivatives; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Lactams; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Nucleosides, nucleotides, and analogues; Pyrimidones; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Diazines; Monosaccharides; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Glycosyl compounds; Glycosylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Vinylogous amides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 666.241 183 3.048 731119050947487518 731117572098752110 765 +1 C12H15NO5 [M + H]+ C12H16NO5+ Amino acids and Peptides 0.907 Small peptides 0.875 Dipeptides 0.392 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.987 Amino acids and derivatives 0.986 N-acyl-alpha amino acids 0.865 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Hippuric acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Hippuric acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; N-acyl-alpha amino acids; Benzenoids; Organic oxides; Hydrocarbon derivatives; Valine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 254.103 183 3.049 731119108925351979 731117572140695154 766 +1 C19H29NO10 [M + H]+ C19H30NO10+ Amino acids and Peptides 0.977 Amino acid glycosides 0.982 Cyanogenic glycosides 0.982 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.997 Glycosyl compounds 0.981 Cyanogenic glycosides 0.904 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Cyanogenic glycosides; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 432.188 184 3.058 731119101245581286 731117572178443894 767 +1 C26H27NO13 [M + H]+ C26H28NO13+ Polyketides 0.618 Tyrosine alkaloids 0.663 Depsides and depsidones 0.541 Benzenoids 0.980 Phenol ethers 0.899 Anisoles 0.904 Anisoles 0.904 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 562.157 184 3.070 731119318204345131 731117572220386938 768 +1 C17H27NO11 [M + H]+ C17H28NO11+ Amino acids and Peptides 0.929 Amino acid glycosides 0.988 Cyanogenic glycosides 0.987 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.994 Monosaccharides 0.801 Hexoses 0.539 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 422.167 184 3.074 731119334344026948 731117572262329982 769 +5 C28H22F3N3O5 [M + Na]+ C28H22F3N3NaO5+ Alkaloids 0.487 Coumarins 0.069 Simple coumarins 0.243 Benzenoids 0.999 Phenol ethers 0.875 Anisoles 0.574 Anisoles 0.574 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Alkyl fluorides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Organofluorides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Alkyl halides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 560.141 185 3.078 731119434701139005 731117572300078722 770 +1 C27H45N3O12 [M + K]+ C27H45KN3O12+ Carbohydrates 0.235 Nucleosides 0.231 Pyrimidine nucleosides 0.514 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.940 Glycosyl compounds 0.837 O-glycosyl compounds 0.780 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 642.262 185 3.079 731119090684323718 731117572342021766 771 +1 C11H17NO7 [M + H]+ C11H18NO7+ Carbohydrates 0.327 Ornithine alkaloids 0.356 Aminosugars 0.139 Organic acids and derivatives 0.982 Hydroxy acids and derivatives 0.610 Hydroxy acids and derivatives 0.610 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Hydroxy acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acids; Secondary alcohols; Secondary carboxylic acid amides; Tertiary alcohols; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 276.108 185 3.090 731119097533622195 731117572379770506 772 +1 C22H17F4N3O4 [M + K]+ C22H17F4KN3O4+ Alkaloids 0.967 Anthranilic acid alkaloids 0.307 Quinazoline alkaloids 0.091 Benzenoids 0.981 Phenol ethers 0.688 Phenol ethers 0.688 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Alkyl fluorides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Diazines; Organofluorides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Alkyl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 502.078 186 3.092 731119143951984838 731117572459462290 774 +1 C19H26O13 [M + Na]+ C19H26NaO13+ Shikimates and Phenylpropanoids 0.841 Phenylpropanoids (C6-C3) 0.185 Cinnamic acids and derivatives 0.195 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.992 Disaccharides 0.700 Disaccharides 0.700 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Ethers; Organic acids and derivatives; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 485.127 186 3.095 731119091502213009 731117572501405334 775 +2 C20H22N4O9 [M + H3N + H]+ C20H26N5O9+ Alkaloids 0.372 Amino acid glycosides 0.354 Cyanogenic glycosides 0.525 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.956 Glycosyl compounds 0.890 O-glycosyl compounds 0.793 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Organooxygen compounds; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 480.172 186 3.095 731119100247336917 731117572543348378 776 +1 C11H7NO4 [M + H]+ C11H8NO4+ Shikimates and Phenylpropanoids 0.700 Coumarins 0.728 Simple coumarins 0.842 Organoheterocyclic compounds 0.708 Pyrans 0.430 Pyranones and derivatives 0.538 Pyranones and derivatives 0.538 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Pyranones and derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 218.045 186 3.097 731119097168717736 731117572602068638 777 +1 C11H7NO4 [M + H3N + H]+ C11H11N2O4+ Alkaloids 0.635 Coumarins 0.534 Simple coumarins 0.717 Organoheterocyclic compounds 0.757 Quinolines and derivatives 0.421 Quinoline carboxylic acids 0.572 Quinoline carboxylic acids 0.572 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Monocarboxylic acids and derivatives; Carboxylic acids; Pyridinecarboxylic acids; Benzenoids; Quinoline carboxylic acids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 235.072 186 3.100 731119103078492149 731117572644011682 778 +1 C18H21NO3 [M + H]+ C18H22NO3+ Alkaloids 1.000 Tyrosine alkaloids 1.000 Isoquinoline alkaloids 0.987 Organoheterocyclic compounds 0.994 Isoquinolines and derivatives 0.978 Benzylisoquinolines 0.995 Benzylisoquinolines 0.995 Organic compounds; Organoheterocyclic compounds; Benzylisoquinolines; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Isoquinolines and derivatives; Tetrahydroisoquinolines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 300.160 186 3.105 731119099299424201 731117572706926246 779 +1 C18H19NO3 [M + H]+ C18H20NO3+ Shikimates and Phenylpropanoids 0.573 Tyrosine alkaloids 0.912 Isoquinoline alkaloids 0.238 Benzenoids 0.995 Phenol ethers 0.552 Phenol ethers 0.552 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 298.145 187 3.111 731119152919406825 731117572757257898 780 +1 C11H5NO4 [M + H]+ C11H6NO4+ Alkaloids 0.643 Naphthalenes 0.239 Naphthoquinones 0.437 Benzenoids 0.919 Benzenoids 0.919 Organic compounds; Organoheterocyclic compounds; Ketones; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 216.030 187 3.111 731119439541365840 731117572795006638 781 +3 C17H35N5O9 [M + K]+ C17H35KN5O9+ Carbohydrates 0.999 Aminosugars and aminoglycosides 0.990 Aminosugars 0.902 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.954 Glycosyl compounds 0.646 Glycosyl compounds 0.646 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; Monosaccharides; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Oxanes; Glycosyl compounds; Amines; Primary amines; Aminosaccharides; Acetamides; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 492.208 187 3.112 731119112830249038 731117572878892726 783 +1 C18H33N5O6 [M + H]+ C18H34N5O6+ Carbohydrates 0.602 Oligopeptides 0.263 Linear peptides 0.127 Organic oxygen compounds 1.000 Organooxygen compounds 0.998 Alcohols and polyols 0.792 Primary alcohols 0.607 Primary alcohols 0.607 Organic compounds; Alcohols and polyols; Organic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Monoalkylamines; Carbonyl compounds; Amines; Primary amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 416.250 187 3.112 731119114784794711 731117572836949682 782 +1 C19H28O12 [M + Na]+ C19H28NaO12+ Shikimates and Phenylpropanoids 0.968 Phenylethanoids (C6-C2) 0.372 Phenylethanoids 0.369 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 1.000 Glycosyl compounds 0.996 Phenolic glycosides 0.854 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; Phenoxy compounds; Chemical entities 471.148 187 3.112 731119153498220787 731117572920835770 784 +1 C19H31NO12 [M + H]+ C19H32NO12+ Amino acids and Peptides 0.593 Amino acid glycosides 0.805 Cyanogenic glycosides 0.831 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.997 Glycosyl compounds 0.987 Phenolic glycosides 0.651 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 466.193 187 3.112 731119125530601593 731117572966973118 785 +2 C11H20N6O4 [M + H]+ C11H21N6O4+ Alkaloids 0.244 Nucleosides 0.138 Imidazole alkaloids 0.048 Organic oxygen compounds 1.000 Organooxygen compounds 0.997 Ethers 0.445 Alkyl aryl ethers 0.588 Alkyl aryl ethers 0.588 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Organonitrogen compounds; Organooxygen compounds; Secondary alcohols; Amines; Primary amines; Tertiary amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 301.163 187 3.114 731119127866828940 731117573004721858 786 +1 C15H16O10 [M + Na]+ C15H16NaO10+ Shikimates and Phenylpropanoids 0.954 Phenylpropanoids (C6-C3) 0.994 Cinnamic acids and derivatives 0.995 Phenylpropanoids and polyketides 0.993 Cinnamic acids and derivatives 0.997 Hydroxycinnamic acids and derivatives 0.993 Hydroxycinnamic acid esters 0.993 Coumaric acid esters 0.994 Organic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alcohols and polyols; Phenols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Coumaric acid esters; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Alpha hydroxy acids and derivatives; Hydroxycinnamic acids and derivatives; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Hydroxycinnamic acid esters; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 379.064 187 3.117 731119105712515104 731117573046664902 787 +1 C16H10N4O6S2 [M + H]+ C16H11N4O6S2+ Shikimates and Phenylpropanoids 0.373 Coumarins 0.411 Simple coumarins 0.578 Organoheterocyclic compounds 0.962 Benzodioxoles 0.567 Benzodioxoles 0.567 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Azoles; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 419.010 187 3.117 731119110468855873 731117573088607946 788 +1 C19H20N4O4 [M + H]+ C19H21N4O4+ Alkaloids 0.862 Tryptophan alkaloids 0.401 Pyrroloquinoline alkaloids 0.564 Organic acids and derivatives 0.983 Carboxylic acids and derivatives 0.861 Amino acids, peptides, and analogues 0.704 Amino acids and derivatives 0.703 Amino acids and derivatives 0.703 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Aminoquinolines and derivatives; Pyridines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; Quinolines and derivatives; Pyridinecarboxylic acids and derivatives; Primary carboxylic acid amides; Carbonyl compounds; Benzenoids; Amines; Primary amines; Vinylogous amides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 369.156 187 3.118 731119124679157859 731117573130550990 789 +1 C11H14O6 [M + H]+ C11H15O6+ Polyketides 0.502 Phloroglucinols 0.247 Acyl phloroglucinols 0.471 Benzenoids 0.942 Phenols 0.824 Methoxyphenols 0.732 Methoxyphenols 0.732 Organic compounds; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Primary alcohols; Benzoyl derivatives; Organooxygen compounds; Secondary alcohols; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 243.087 187 3.118 731119125119559790 731117573172494034 790 +1 C19H29NO12 [M + H]+ C19H30NO12+ Amino acids and Peptides 0.829 Amino acid glycosides 0.989 Cyanogenic glycosides 0.991 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.983 Glycosyl compounds 0.971 Cyanogenic glycosides 0.547 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Monosaccharides; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Cyanogenic glycosides; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 464.177 187 3.119 731119141657700530 731117573218631382 791 +1 C27H30O17 [M + H]+ C27H31O17+ Shikimates and Phenylpropanoids 1.000 Flavonoids 1.000 Flavonols 0.988 Phenylpropanoids and polyketides 0.995 Flavonoids 0.997 Flavonoid glycosides 0.995 Flavonoid O-glycosides 0.993 Flavonoid-3-O-glycosides 0.977 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Catechols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Benzenediols; Disaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 3'-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid-3-O-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 627.157 187 3.120 731119596513193810 731117573256380122 792 +1 C15H16O10 [M - H2O + H]+ C15H15O9+ Shikimates and Phenylpropanoids 0.981 Phenylpropanoids (C6-C3) 0.995 Cinnamic acids and derivatives 0.996 Phenylpropanoids and polyketides 0.988 Cinnamic acids and derivatives 0.994 Hydroxycinnamic acids and derivatives 0.985 Hydroxycinnamic acid esters 0.986 Coumaric acid esters 0.981 Organic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alcohols and polyols; Phenols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Coumaric acid esters; Hydroxy acids and derivatives; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Monosaccharides; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Hydroxycinnamic acid esters; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 339.072 187 3.120 731119143503194299 731117573298323166 793 +1 C29H20N4O5 [M + K]+ C29H20KN4O5+ Alkaloids 0.958 Anthranilic acid alkaloids 0.817 Phenazine alkaloids 0.661 Organoheterocyclic compounds 0.994 Diazanaphthalenes 0.782 Benzodiazines 0.736 Benzodiazines 0.736 Organic compounds; Organoheterocyclic compounds; Lactams; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Diazines; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Diazanaphthalenes; Benzodiazines; Chemical entities 543.104 187 3.124 731119509842095407 731117573336071906 794 +1 C20H23NO5 [M + H]+ C20H24NO5+ Alkaloids 0.992 Tyrosine alkaloids 0.998 Isoquinoline alkaloids 0.650 Organoheterocyclic compounds 0.816 Isoquinolines and derivatives 0.569 Isoquinolines and derivatives 0.569 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzenoids; Amines; Isoquinolines and derivatives; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 358.166 188 3.141 731119603022753682 731117573382209254 795 +1 C19H23NO4 [M + H]+ C19H24NO4+ Alkaloids 1.000 Tyrosine alkaloids 1.000 Isoquinoline alkaloids 0.987 Organoheterocyclic compounds 0.991 Isoquinolines and derivatives 0.988 Benzylisoquinolines 0.995 Benzylisoquinolines 0.995 Organic compounds; Organoheterocyclic compounds; Benzylisoquinolines; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Isoquinolines and derivatives; Tetrahydroisoquinolines; Aralkylamines; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 330.170 189 3.149 731119518809517414 731117573424152298 796 +1 C11H15N5O3S [M + H]+ C11H16N5O3S+ Carbohydrates 1.000 Nucleosides 1.000 Purine nucleosides 0.999 Nucleosides, nucleotides, and analogues 0.978 5'-deoxyribonucleosides 0.997 5'-deoxy-5'-thionucleosides 0.997 5'-deoxy-5'-thionucleosides 0.997 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Carbohydrates and carbohydrate conjugates; Pyrimidines and pyrimidine derivatives; Imidazoles; Alcohols and polyols; Purines and purine derivatives; Organonitrogen compounds; Nucleosides, nucleotides, and analogues; Organooxygen compounds; Azoles; Thioethers; Aminopyrimidines and derivatives; Diazines; Pentoses; Monosaccharides; Secondary alcohols; Imidazopyrimidines; Glycosyl compounds; Glycosylamines; Polyols; Substituted imidazoles; N-substituted imidazoles; Amines; Primary amines; 1,2-diols; Tetrahydrofurans; 6-aminopurines; Sulfenyl compounds; Dialkylthioethers; Imidolactams; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; 5'-deoxyribonucleosides; 5'-deoxy-5'-thionucleosides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 298.098 189 3.156 731119146355321042 731117573470289646 797 +3 C34H37N5O11 [M + K]+ C34H37KN5O11+ Shikimates and Phenylpropanoids 0.598 Flavonoids 0.429 Flavan-3-ols 0.131 Phenylpropanoids and polyketides 0.800 Flavonoids 0.561 Flavans 0.588 Flavan-3-ols 0.472 Catechins 0.595 Organic compounds; Organoheterocyclic compounds; Alpha amino acids and derivatives; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Catechols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Flavonoids; Flavans; Carboxylic acid derivatives; Benzenediols; Catechins; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Amines; Hydroxyflavonoids; 5-hydroxyflavonoids; 1-benzopyrans; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 730.214 190 3.161 731119371526532007 731117573516426994 798 +1 C16H16N2O5 [M + H]+ C16H17N2O5+ Alkaloids 0.796 Small peptides 0.293 Aminoacids 0.355 Organic acids and derivatives 0.860 Carboxylic acids and derivatives 0.648 Amino acids, peptides, and analogues 0.548 Amino acids and derivatives 0.549 Alpha amino acids 0.641 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Ketones; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monoalkylamines; Carboxylic acids; Carbonyl compounds; Alpha amino acids; Benzenoids; Amines; Primary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 317.114 190 3.165 731119525335854461 731117573558370038 799 +1 C22H24N4O8 [M + H]+ C22H25N4O8+ Amino acids and Peptides 0.823 Oligopeptides 0.624 Cyclic peptides 0.437 Organic acids and derivatives 0.994 Carboxylic acids and derivatives 0.974 Amino acids, peptides, and analogues 0.921 Peptides 0.671 Peptides 0.671 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Phenols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Primary carboxylic acid amides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Benzenoids; Amines; Primary amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 473.167 190 3.169 731119421048679439 731117573596118778 800 +1 C12H15NO2 [M + H]+ C12H16NO2+ Alkaloids 1.000 Tyrosine alkaloids 0.941 Isoquinoline alkaloids 0.427 Organoheterocyclic compounds 0.991 Dihydroisoquinolines 0.981 Dihydroisoquinolines 0.981 Organic compounds; Organoheterocyclic compounds; Imines; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Ketimines; Phenol ethers; Benzenoids; Dihydroisoquinolines; Organic 1,3-dipolar compounds; Propargyl-type 1,3-dipolar organic compounds; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 206.118 191 3.180 731119526040497544 731117573633867518 801 +1 C21H16N2O5 [M + H]+ C21H17N2O5+ Alkaloids 0.863 Tryptophan alkaloids 0.403 Aminoacids 0.068 Organic acids and derivatives 0.991 Carboxylic acids and derivatives 0.980 Amino acids, peptides, and analogues 0.509 Amino acids and derivatives 0.510 Amino acids 0.527 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Benzoic acids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 377.114 191 3.184 731119426719378458 731117573675810562 802 +1 C18H17N3O3 [M + H]+ C18H18N3O3+ Alkaloids 0.812 Anthranilic acid alkaloids 0.376 Benzodiazepine alkaloids 0.168 Organic acids and derivatives 0.955 Carboxylic acids and derivatives 0.901 Amino acids, peptides, and analogues 0.653 Amino acids and derivatives 0.654 Amino acids and derivatives 0.654 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Phenols; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; Benzene and substituted derivatives; Benzenoids; Amines; Primary amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 324.135 192 3.194 731119161974909194 731117573713559302 803 +2 C30H47N7O8 [M + H]+ C30H48N7O8+ Amino acids and Peptides 0.936 Oligopeptides 0.984 Linear peptides 0.386 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.992 Amino acids, peptides, and analogues 0.923 Amino acids and derivatives 0.910 N-acyl-alpha amino acids and derivatives 0.621 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Benzenoids; Fatty Acyls; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 634.355 192 3.194 731119568549768783 731117573751308042 804 +1 C14H18O11 [M + H]+ C14H19O11+ Shikimates and Phenylpropanoids 0.764 Saccharides 0.178 Secoiridoid monoterpenoids 0.068 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.980 Glycosyl compounds 0.635 O-glycosyl compounds 0.655 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Pyranones and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 363.093 192 3.196 731119433577065520 731117573793251086 805 +1 C19H25NO8 [M + H]+ C19H26NO8+ Amino acids and Peptides 0.568 Amino acid glycosides 0.881 Cyanogenic glycosides 0.892 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.994 Monosaccharides 0.980 Hexoses 0.912 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 396.166 192 3.200 731119607330303901 731117573868748566 807 +1 C28H39NO14 [M + H]+ C28H40NO14+ Alkaloids 0.691 Tyrosine alkaloids 0.503 Cyanogenic glycosides 0.097 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.996 Disaccharides 0.520 Disaccharides 0.520 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Catechols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Benzenediols; Monosaccharides; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 614.245 192 3.200 731119611260366772 731117573906497306 808 +1 C18H17N3O4 [M + H]+ C18H18N3O4+ Alkaloids 0.526 Polycyclic aromatic polyketides 0.204 Pyrroloquinoline alkaloids 0.156 Organic acids and derivatives 0.951 Carboxylic acids and derivatives 0.683 Amino acids, peptides, and analogues 0.626 Amino acids and derivatives 0.625 Amino acids 0.599 Organic compounds; Amino acids, peptides, and analogues; Ketones; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monoalkylamines; Carboxylic acids; Quinolines and derivatives; Carbonyl compounds; Benzenoids; Amines; Primary amines; Aryl ketones; Vinylogous amides; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 340.130 192 3.200 731119156908189951 731117573948440350 809 +1 C17H29NO10 [M + H]+ C17H30NO10+ Alkaloids 0.624 Tyrosine alkaloids 0.345 Phenylethylamines 0.193 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.995 Glycosyl compounds 0.949 Phenolic glycosides 0.596 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Monoalkylamines; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Amines; Primary amines; Aralkylamines; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 408.187 193 3.212 731119169809869099 731117573986189090 810 +1 C15H23NO9 [M + H]+ C15H24NO9+ Amino acids and Peptides 0.956 Amino acid glycosides 0.995 Cyanogenic glycosides 0.996 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.998 Glycosyl compounds 0.988 Cyanogenic glycosides 0.676 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Cyanogenic glycosides; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 362.145 193 3.219 731119213225109985 731117574023937830 811 +1 C15H16O10 [M + H3N + H]+ C15H20NO10+ Shikimates and Phenylpropanoids 0.972 Phenylpropanoids (C6-C3) 0.987 Cinnamic acids and derivatives 0.992 Phenylpropanoids and polyketides 0.957 Cinnamic acids and derivatives 0.979 Hydroxycinnamic acids and derivatives 0.959 Hydroxycinnamic acid esters 0.965 Coumaric acid esters 0.939 Organic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alcohols and polyols; Phenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Coumaric acid esters; Hydroxy acids and derivatives; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Monosaccharides; Secondary alcohols; Carbonyl compounds; Oxanes; Benzene and substituted derivatives; Polyols; Benzenoids; Hydroxycinnamic acid esters; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 374.109 193 3.222 731119171340790071 731117574065880874 812 +1 C26H40O17 [M + Na]+ C26H40NaO17+ Shikimates and Phenylpropanoids 0.874 Flavonoids 0.862 Flavonols 0.500 Phenylpropanoids and polyketides 0.756 Flavonoids 0.726 Flavonoid glycosides 0.702 Flavonoid O-glycosides 0.701 Flavonoid O-glycosides 0.701 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Benzopyrans; Alcohols and polyols; Phenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Flavonoid glycosides; Disaccharides; Flavonoid O-glycosides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Hydroxyflavonoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 647.216 193 3.222 731119181360982366 731117574145572658 814 +2 C32H28F3N3O8 [M + K]+ C32H28F3KN3O8+ Alkaloids 0.623 Anthranilic acid alkaloids 0.280 Acridone alkaloids 0.192 Benzenoids 0.998 Benzene and substituted derivatives 0.942 Anilides 0.587 Anilides 0.587 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Pyridines and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Anilides; Organooxygen compounds; Carboxylic acid amides; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Pyridinecarboxylic acids and derivatives; Organofluorides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; N-arylamides; Vinylogous amides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 678.146 193 3.222 731119278148741750 731117574221070138 816 +3 C26H38O17 [M + Na]+ C26H38NaO17+ Terpenoids 0.357 Monoterpenoids 0.561 Secoiridoid monoterpenoids 0.287 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.999 Glycosyl compounds 0.964 O-glycosyl compounds 0.963 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 645.201 193 3.222 731119292325489329 731117574103629614 813 +1 C26H34N2O16 [M + K]+ C26H34KN2O16+ Carbohydrates 0.672 Amino acid glycosides 0.383 Cyanogenic glycosides 0.402 Organic oxygen compounds 0.999 Organooxygen compounds 0.998 Carbohydrates and carbohydrate conjugates 0.908 Glycosyl compounds 0.842 O-glycosyl compounds 0.849 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 669.151 193 3.222 731119704583631515 731117574183321398 815 +1 C17H24N2O4 [M + H]+ C17H25N2O4+ Amino acids and Peptides 0.646 Phenylpropanoids (C6-C3) 0.665 Polyamines 0.430 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.910 Amino acids and derivatives 0.906 Alpha amino acids and derivatives 0.876 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Styrenes; Coumaric acids and derivatives; Alpha amino acids and derivatives; Phenols; Phenylpropanoids and polyketides; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Cinnamic acids and derivatives; Amino fatty acids; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 321.181 193 3.223 731119162985736469 731117574258818878 817 +1 C15H16O10 [M + H]+ C15H17O10+ Shikimates and Phenylpropanoids 0.947 Phenylpropanoids (C6-C3) 0.980 Cinnamic acids and derivatives 0.987 Phenylpropanoids and polyketides 0.947 Cinnamic acids and derivatives 0.978 Hydroxycinnamic acids and derivatives 0.954 Hydroxycinnamic acid esters 0.954 Coumaric acid esters 0.910 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alcohols and polyols; Phenols; Sugar acids and derivatives; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Coumaric acid esters; Hydroxy acids and derivatives; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Benzene and substituted derivatives; Polyols; Benzenoids; Hydroxycinnamic acid esters; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 357.082 193 3.223 731119165477153056 731117574296567618 818 +1 C19H33NO10 [M + H]+ C19H34NO10+ Amino acids and Peptides 0.870 Amino acid glycosides 0.946 Cyanogenic glycosides 0.970 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.778 Glycosyl compounds 0.672 O-glycosyl compounds 0.760 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 436.219 193 3.224 731119175849666888 731117574338510662 819 +1 C15H16O10 [M + Na]+ C15H16NaO10+ Shikimates and Phenylpropanoids 0.964 Phenylpropanoids (C6-C3) 0.996 Cinnamic acids and derivatives 0.997 Phenylpropanoids and polyketides 0.993 Cinnamic acids and derivatives 0.997 Hydroxycinnamic acids and derivatives 0.992 Hydroxycinnamic acid esters 0.993 Coumaric acid esters 0.993 Organic compounds; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alcohols and polyols; Phenols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Coumaric acid esters; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Alpha hydroxy acids and derivatives; Hydroxycinnamic acids and derivatives; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Hydroxycinnamic acid esters; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 379.064 194 3.225 731119180438235475 731117574376259402 820 +1 C18H19NO3 [M + H]+ C18H20NO3+ Alkaloids 1.000 Tyrosine alkaloids 1.000 Isoquinoline alkaloids 0.476 Benzenoids 0.999 Phenanthrenes and derivatives 0.589 Phenanthrenes and derivatives 0.589 Organic compounds; Organoheterocyclic compounds; Phenanthrenes and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tertiary amines; Tetrahydroisoquinolines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 298.144 194 3.230 731119186792606057 731117574422396750 821 +1 C27H45N3O12 [M + K]+ C27H45KN3O12+ Amino acids and Peptides 0.353 Amino acid glycosides 0.267 Cyanogenic glycosides 0.360 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.970 Glycosyl compounds 0.900 O-glycosyl compounds 0.915 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Ethers; Organonitrogen compounds; Organooxygen compounds; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 642.261 194 3.231 731119257017838115 731117574464339794 822 +1 C11H11N3O2 [M + H]+ C11H12N3O2+ Alkaloids 0.928 Tryptophan alkaloids 0.546 Simple indole alkaloids 0.098 Benzenoids 0.970 Benzenoids 0.970 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Primary carboxylic acid amides; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 218.093 194 3.232 731119189195942271 731117574514671446 823 +1 C23H39N9O10 [M + K]+ C23H39KN9O10+ Carbohydrates 0.580 Nucleosides 0.417 Purine nucleosides 0.351 Organic oxygen compounds 1.000 Organooxygen compounds 0.994 Carbohydrates and carbohydrate conjugates 0.948 Glycosyl compounds 0.911 Glycosylamines 0.682 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Monoalkylamines; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; Glycosylamines; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Amines; Primary amines; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 640.246 194 3.233 731119370264046478 731117574560808794 824 +1 C20H31F2N3O5 [M + Na]+ C20H31F2N3NaO5+ Terpenoids 0.331 Small peptides 0.250 Tripeptides 0.106 Organic acids and derivatives 0.989 Carboxylic acids and derivatives 0.968 Amino acids, peptides, and analogues 0.665 Amino acids and derivatives 0.663 Amino acids and derivatives 0.663 Organic compounds; Amino acids, peptides, and analogues; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Alkyl fluorides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Organofluorides; Secondary carboxylic acid amides; Carbonyl compounds; Alkyl halides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 454.211 194 3.241 731119194455599522 731117574598557534 825 +1 C21H29NO11 [M + H]+ C21H30NO11+ Amino acids and Peptides 0.291 Fatty acyl glycosides 0.360 Cyanogenic glycosides 0.120 Lipids and lipid-like molecules 0.966 Saccharolipids 0.979 Saccharolipids 0.979 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Secondary carboxylic acid amides; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 472.182 194 3.241 731119288647084707 731117574640500578 826 +1 C20H31N5O6S [M + H]+ C20H32N5O6S+ Carbohydrates 0.378 Guanidine alkaloids 0.450 Aminoglycosides 0.368 Organic acids and derivatives 0.861 Carboxylic acids and derivatives 0.887 Amino acids, peptides, and analogues 0.836 Amino acids and derivatives 0.837 Alpha amino acids 0.727 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ketones; Alcohols and polyols; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Hydroxy fatty acids; Amino acids and derivatives; Azoles; Monoalkylamines; Monocarboxylic acids and derivatives; Thioethers; Carboxylic acids; Thia fatty acids; Monosaccharides; Secondary alcohols; Carbonyl compounds; Heterocyclic fatty acids; Alpha amino acids; Amines; Primary amines; Sulfenyl compounds; Dialkylthioethers; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Amino acids; Cysteine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 470.206 195 3.242 731119353038039888 731117574682443622 827 +1 C24H31NO9 [M + H]+ C24H32NO9+ Alkaloids 0.988 Tyrosine alkaloids 0.971 Terpenoid tetrahydroisoquinoline alkaloids 0.645 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.988 Monosaccharides 0.975 Hexoses 0.737 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Amines; Tetrahydroisoquinolines; Aralkylamines; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 478.208 195 3.242 731119247643568653 731117574724386666 828 +1 C24H31NO7 [M + H]+ C24H32NO7+ Alkaloids 0.934 Tyrosine alkaloids 0.997 Isoquinoline alkaloids 0.496 Organic acids and derivatives 0.408 Carboxylic acids and derivatives 0.509 Amino acids, peptides, and analogues 0.634 Amino acids and derivatives 0.635 Amino acids and derivatives 0.635 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Amino acids, peptides, and analogues; Alkyl aryl ethers; Alcohols and polyols; Ethers; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Trialkylamines; Polyols; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 446.218 195 3.243 731119256829094424 731117574762135406 829 +1 C15H22N4O3 [M + H]+ C15H23N4O3+ Alkaloids 0.961 Ornithine alkaloids 0.998 Polyamines 1.000 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.997 Amino acids, peptides, and analogues 0.842 Amino acids and derivatives 0.839 Amino acids and derivatives 0.839 Organic compounds; Amino acids, peptides, and analogues; Styrenes; Phenols; Catechols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monoalkylamines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Benzenediols; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Primary amines; Cinnamic acid amides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 307.177 195 3.248 731119259211459118 731117574799884146 830 +1 C13H11F3N2O6 [M + K]+ C13H11F3KN2O6+ Alkaloids 0.394 Phenylpropanoids (C6-C3) 0.026 Cinnamic acids and derivatives 0.017 Benzenoids 0.980 Benzene and substituted derivatives 0.960 Nitrobenzenes 0.747 Nitrobenzenes 0.747 Organic compounds; Nitrobenzenes; Phenols; Catechols; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Alkyl fluorides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Organic nitro compounds; Carboxylic acid esters; Organic oxoazanium compounds; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Alkyl halides; Methyl esters; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Propargyl-type 1,3-dipolar organic compounds; Organic salts; Organic oxides; C-nitro compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Nitroaromatic compounds; Organic nitrogen compounds; Chemical entities 387.020 195 3.248 731119269302954565 731117574841827190 831 +1 C13H18N2O2 [M + H]+ C13H19N2O2+ Alkaloids 0.451 Phenylpropanoids (C6-C3) 0.821 Cinnamic acid amides 0.903 Phenylpropanoids and polyketides 0.979 Cinnamic acids and derivatives 0.994 Hydroxycinnamic acids and derivatives 0.966 Coumaric acids and derivatives 0.811 Coumaric acids and derivatives 0.811 Organic compounds; Styrenes; Coumaric acids and derivatives; Phenols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Monoalkylamines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Primary amines; Cinnamic acid amides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 235.145 195 3.250 731119197337086403 731117574883770234 832 +1 C15H13NO4 [M + H]+ C15H14NO4+ Alkaloids 0.931 Anthranilic acid alkaloids 0.729 Quinoline alkaloids 0.234 Benzenoids 0.991 Phenol ethers 0.702 Anisoles 0.768 Anisoles 0.768 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 272.092 195 3.250 731119295630600890 731117574925713278 833 +1 C11H14O4 [M + H]+ C11H15O4+ Polyketides 0.661 Phloroglucinols 0.671 Acyl phloroglucinols 0.575 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbonyl compounds 0.823 Ketones 0.650 Alkyl-phenylketones 0.777 Organic compounds; Ketones; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Benzoyl derivatives; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl ketones; Aryl alkyl ketones; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Phenylketones; Alkyl-phenylketones; Organic oxygen compounds; Phenoxy compounds; Chemical entities 211.097 195 3.252 731119200784804299 731117575009599366 835 +1 C17H26O10 [M + Na]+ C17H26NaO10+ Terpenoids 0.961 Monoterpenoids 0.978 Iridoids monoterpenoids 0.671 Lipids and lipid-like molecules 0.704 Prenol lipids 0.656 Terpene glycosides 0.702 Iridoid O-glycosides 0.674 Iridoid O-glycosides 0.674 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Monoterpenoids; Iridoids and derivatives; Acetals; Secondary alcohols; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Organic oxides; Iridoid O-glycosides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 413.143 195 3.252 731119310797204195 731117575047348106 836 +2 C19H13Cl2NO3 [M + Na]+ C19H13Cl2NNaO3+ Shikimates and Phenylpropanoids 0.670 Coumarins 0.345 Simple coumarins 0.184 Benzenoids 0.999 Benzene and substituted derivatives 0.973 Halobenzenes 0.971 Chlorobenzenes 0.971 Dichlorobenzenes 0.948 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Aryl chlorides; Carboxylic acid derivatives; Chlorobenzenes; Organochlorides; Benzene and substituted derivatives; Benzenoids; Dichlorobenzenes; Aryl halides; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 396.015 195 3.255 731122609298546009 731117575085096846 837 +1 C14H24O10 [M + H3N + H]+ C14H28NO10+ Fatty acids 0.970 Fatty acyl glycosides 0.995 Fatty acyl glycosides of mono- and disaccharides 0.934 Lipids and lipid-like molecules 0.993 Saccharolipids 0.978 Saccharolipids 0.978 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Short-chain hydroxy acids and derivatives; Organooxygen compounds; Fatty acid esters; Branched fatty acids; Hydroxy fatty acids; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Heterocyclic fatty acids; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Methyl-branched fatty acids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 370.172 196 3.260 731122614252019099 731117575127039890 838 +1 C12H18O9 [M + H]+ C12H19O9+ Carbohydrates 0.941 Saccharides 0.962 Disaccharides 0.608 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.983 Monosaccharides 0.817 Hexoses 0.604 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Monocarboxylic acids and derivatives; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 307.103 196 3.261 731119316581149466 731117575164788630 839 +1 C14H24O10 [M - H2O + H]+ C14H23O9+ Fatty acids 0.962 Fatty acyl glycosides 0.992 Fatty acyl glycosides of mono- and disaccharides 0.889 Lipids and lipid-like molecules 0.997 Saccharolipids 0.993 Saccharolipids 0.993 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Short-chain hydroxy acids and derivatives; Organooxygen compounds; Fatty acid esters; Branched fatty acids; Hydroxy fatty acids; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Heterocyclic fatty acids; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Methyl-branched fatty acids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 335.134 196 3.262 731119312877579023 731117575206731674 840 +1 C12H18O9 [M - H2O + H]+ C12H17O8+ Carbohydrates 0.785 Saccharides 0.861 Disaccharides 0.750 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.991 Glycosyl compounds 0.753 O-glycosyl compounds 0.768 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 289.092 196 3.263 731119274298370641 731117575244480414 841 +1 C17H27N5O6 [M + H]+ C17H28N5O6+ Amino acids and Peptides 0.573 Nucleosides 0.373 Purine alkaloids 0.446 Organoheterocyclic compounds 0.909 Imidazopyrimidines 0.791 Purines and purine derivatives 0.830 6-aminopurines 0.569 6-aminopurines 0.569 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Imidazoles; Purines and purine derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid derivatives; Diazines; Imidazopyrimidines; Substituted imidazoles; N-substituted imidazoles; Amines; 6-aminopurines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 398.203 196 3.263 731119276018035305 731117575282229154 842 +1 C14H24O10 [M + Na]+ C14H24NaO10+ Fatty acids 0.909 Fatty acyl glycosides 0.983 Fatty acyl glycosides of mono- and disaccharides 0.796 Lipids and lipid-like molecules 0.992 Saccharolipids 0.951 Saccharolipids 0.951 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Short-chain hydroxy acids and derivatives; Organooxygen compounds; Fatty acid esters; Branched fatty acids; Hydroxy fatty acids; Dicarboxylic acids and derivatives; Hydroxy acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Heterocyclic fatty acids; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Methyl-branched fatty acids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 375.127 196 3.263 731119278186490496 731117575319977894 843 +1 C12H20O9 [M - H4O2 + H]+ C12H17O7+ Carbohydrates 0.829 Saccharides 0.905 Disaccharides 0.774 Lipids and lipid-like molecules 0.598 Fatty Acyls 0.622 Fatty acyl glycosides 0.540 Fatty acyl glycosides of mono- and disaccharides 0.558 Fatty acyl glycosides of mono- and disaccharides 0.558 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 273.097 196 3.264 731119363423136639 731117575403863982 845 +1 C20H33NO12 [M + H]+ C20H34NO12+ Shikimates and Phenylpropanoids 0.770 Phenylethanoids (C6-C2) 0.766 Phenylethanoids 0.766 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.997 Disaccharides 0.944 Disaccharides 0.944 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Tyrosols and derivatives; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 480.208 196 3.265 731119309190785746 731117575450001330 846 +2 C26H40O16 [M + H]+ C26H41O16+ Shikimates and Phenylpropanoids 0.756 Phenylethanoids (C6-C2) 0.402 Phenylethanoids 0.401 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.999 Oligosaccharides 0.659 Oligosaccharides 0.659 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Oligosaccharides; Ethers; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 609.239 196 3.266 731119354006924125 731117575491944374 847 +1 C12H20O9 [M + H]+ C12H21O9+ Carbohydrates 0.967 Saccharides 0.989 Disaccharides 0.984 Lipids and lipid-like molecules 0.646 Fatty Acyls 0.711 Fatty acyl glycosides 0.655 Alkyl glycosides 0.521 Alkyl glycosides 0.521 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Polyols; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 309.118 196 3.266 731119280589826700 731117575575830462 849 +1 C20H30O12 [M + H]+ C20H31O12+ Shikimates and Phenylpropanoids 0.992 Phenylethanoids (C6-C2) 0.976 Phenylethanoids 0.976 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.999 Disaccharides 0.932 Disaccharides 0.932 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Tyrosols and derivatives; Ethers; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 463.181 196 3.266 731119296817588933 731117575613579202 850 +1 C14H14O5 [M + H]+ C14H15O5+ Shikimates and Phenylpropanoids 0.662 Coumarins 0.343 Isocoumarins 0.195 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.630 Alkyl aryl ethers 0.522 Alkyl aryl ethers 0.522 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Ethers; Organic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 263.091 196 3.266 731119357098126183 731117575533887418 848 +1 C30H22O12 [M + H]+ C30H23O12+ Shikimates and Phenylpropanoids 0.995 Lignans 0.547 Neolignans 0.356 Phenylpropanoids and polyketides 0.955 Flavonoids 0.748 Hydroxyflavonoids 0.712 3'-hydroxyflavonoids 0.767 3'-hydroxyflavonoids 0.767 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Catechols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Flavonoids; Flavans; Carboxylic acids; Benzenediols; Carbonyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 3-hydroxyflavonoids; 3'-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; Flavan-3-ols; 2-arylbenzofuran flavonoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Coumarans; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 575.120 196 3.267 731119677404541380 731117575655522246 851 +1 C14H14O4 [M + H]+ C14H15O4+ Terpenoids 0.411 Sesquiterpenoids 0.490 Germacrane sesquiterpenoids 0.147 Organic acids and derivatives 0.723 Carboxylic acids and derivatives 0.606 Carboxylic acid derivatives 0.602 Carboxylic acid esters 0.587 Enoate esters 0.514 Organic compounds; Organoheterocyclic compounds; Lactones; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 247.097 196 3.268 731119311627676409 731117575697465290 852 +1 C14H20O7 [M + H]+ C14H21O7+ Shikimates and Phenylpropanoids 0.860 Phenylethanoids (C6-C2) 0.465 Phenylethanoids 0.462 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.950 Glycosyl compounds 0.893 O-glycosyl compounds 0.859 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Ethers; Primary alcohols; Organooxygen compounds; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 301.129 196 3.268 731119429319846949 731117575739408334 853 +1 C14H16O6 [M + H]+ C14H17O6+ Shikimates and Phenylpropanoids 0.779 Coumarins 0.286 Isocoumarins 0.365 Benzenoids 0.751 Phenols 0.612 1-hydroxy-2-unsubstituted benzenoids 0.654 1-hydroxy-2-unsubstituted benzenoids 0.654 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Phenols; Ethers; Primary alcohols; Organooxygen compounds; Dialkyl ethers; Secondary alcohols; Polyols; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 281.102 196 3.268 731119584458764042 731117575819100118 855 +1 C14H20O8 [M + H]+ C14H21O8+ Shikimates and Phenylpropanoids 0.814 Phenylethanoids (C6-C2) 0.396 Phenylethanoids 0.394 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.998 Glycosyl compounds 0.980 Phenolic glycosides 0.659 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Ethers; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 317.124 196 3.268 731119687399567922 731117575777157074 854 +1 C15H18O9 [M + Na]+ C15H18NaO9+ Shikimates and Phenylpropanoids 0.719 Phenylpropanoids (C6-C3) 0.911 Cinnamic acids and derivatives 0.933 Phenylpropanoids and polyketides 0.959 Cinnamic acids and derivatives 0.984 Hydroxycinnamic acids and derivatives 0.964 Hydroxycinnamic acid esters 0.939 Hydroxycinnamic acid glycosides 0.569 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alcohols and polyols; Phenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Coumaric acid esters; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Hydroxycinnamic acid esters; Hydroxycinnamic acid glycosides; O-cinnamoyl glycosides; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 365.085 196 3.269 731119373271362480 731117575856848858 856 +1 C12H20O8 [M + H]+ C12H21O8+ Carbohydrates 0.599 Fatty acyl glycosides 0.896 Fatty acyl glycosides of mono- and disaccharides 0.405 Lipids and lipid-like molecules 0.739 Fatty Acyls 0.757 Fatty acyl glycosides 0.589 Alkyl glycosides 0.513 Alkyl glycosides 0.513 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Polyols; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 293.124 196 3.269 731119331462540086 731117575898791902 857 +1 C17H27N7O7 [M + Na]+ C17H27N7NaO7+ Carbohydrates 0.995 Nucleosides 0.994 Purine nucleosides 0.940 Nucleosides, nucleotides, and analogues 0.801 Purine nucleosides 0.624 Purine nucleosides 0.624 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrimidines and pyrimidine derivatives; Imidazoles; Alcohols and polyols; Purines and purine derivatives; Organic acids and derivatives; Organonitrogen compounds; Primary alcohols; Nucleosides, nucleotides, and analogues; Pyrimidones; Organooxygen compounds; Azoles; Purine nucleosides; Aminopyrimidines and derivatives; Diazines; Pentoses; Monosaccharides; Secondary alcohols; Imidazopyrimidines; Glycosyl compounds; Glycosylamines; Substituted imidazoles; N-substituted imidazoles; Amines; Primary amines; Tetrahydrofurans; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 464.185 196 3.269 731119721671226242 731117575936540642 858 +1 C16H30O8 [M + Na]+ C16H30NaO8+ Fatty acids 0.875 Fatty acyl glycosides 0.977 Fatty acyl glycosides of mono- and disaccharides 0.932 Lipids and lipid-like molecules 0.956 Fatty Acyls 0.931 Fatty acyl glycosides 0.777 Alkyl glycosides 0.536 Alkyl glycosides 0.536 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Fatty acids and conjugates; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Hydroxy fatty acids; Monocarboxylic acids and derivatives; Carboxylic acids; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Carbonyl compounds; Heterocyclic fatty acids; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Polyols; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 373.184 196 3.269 731119362055793522 731117576016232426 860 +1 C30H22N4O5 [M + K]+ C30H22KN4O5+ Alkaloids 0.995 Tryptophan alkaloids 0.971 Carbazole alkaloids 0.943 Organoheterocyclic compounds 0.998 Indoles and derivatives 0.828 Carbazoles 0.793 Pyrrolocarbazoles 0.946 Indolocarbazoles 0.849 Organic compounds; Organoheterocyclic compounds; Pyrroles; Lactams; Carbazoles; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Pyrroloindoles; Isoindoles and derivatives; Isoindolones; Pyrrolocarbazoles; Indolocarbazoles; Benzenoids; Isoindolines; Indoles; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Pyrrolo[2,3-a]carbazoles; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 557.120 196 3.269 731119692915077741 731117575978483686 859 +1 C19H29NO11 [M + H]+ C19H30NO11+ Amino acids and Peptides 0.980 Amino acid glycosides 0.998 Cyanogenic glycosides 0.997 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.999 Glycosyl compounds 0.995 Cyanogenic glycosides 0.921 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Cyanogenic glycosides; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 448.182 196 3.269 731119370318572440 731117576058175470 861 +1 C20H28O12 [M + Na]+ C20H28NaO12+ Shikimates and Phenylpropanoids 0.909 Phenolic acids (C6-C1) 0.258 Simple phenolic acids 0.254 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.994 Glycosyl compounds 0.957 Phenolic glycosides 0.671 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Ethers; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 483.147 196 3.269 731119414774000627 731117576095924210 862 +2 C18H37N5O9 [M + K]+ C18H37KN5O9+ Carbohydrates 0.955 Aminosugars and aminoglycosides 0.630 Pyrimidine nucleosides 0.543 Organic oxygen compounds 0.999 Organooxygen compounds 0.979 Carbohydrates and carbohydrate conjugates 0.755 Glycosyl compounds 0.605 Glycosyl compounds 0.605 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Acetals; Secondary alcohols; Glycosyl compounds; Polyols; Amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 506.224 196 3.269 731119513310784825 731117576175615994 864 +1 C18H37NO8 [M + H]+ C18H38NO8+ Fatty acids 0.919 Fatty acyl glycosides 0.515 Cyanogenic glycosides 0.214 Organic oxygen compounds 1.000 Organooxygen compounds 0.998 Carbohydrates and carbohydrate conjugates 0.907 Glycosyl compounds 0.624 O-glycosyl compounds 0.624 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hydroxy fatty acids; Monoalkylamines; Carboxylic acids; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Amines; Primary amines; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 396.260 196 3.269 731119516376821060 731117576217559038 865 +1 C20H30O12 [M + Na]+ C20H30NaO12+ Shikimates and Phenylpropanoids 0.982 Phenylethanoids (C6-C2) 0.732 Phenylethanoids 0.733 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.997 Glycosyl compounds 0.982 Phenolic glycosides 0.731 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Tyrosols and derivatives; Ethers; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 485.163 196 3.269 731119730634454024 731117576137867254 863 +1 C24H45NO16 [M + Na]+ C24H45NNaO16+ Carbohydrates 0.887 Saccharides 0.841 Polysaccharides 0.714 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.999 Oligosaccharides 0.666 Oligosaccharides 0.666 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Oligosaccharides; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 626.266 196 3.269 731119484495916191 731117576259502082 866 +1 C14H16O5 [M + H]+ C14H17O5+ Polyketides 0.517 Coumarins 0.264 Isocoumarins 0.287 Organoheterocyclic compounds 0.932 Pyrans 0.504 Pyranones and derivatives 0.510 Pyranones and derivatives 0.510 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Alcohols and polyols; Ethers; Organic acids and derivatives; Organooxygen compounds; Pyranones and derivatives; Secondary alcohols; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 265.107 196 3.269 731119571880046191 731117576410497030 867 +1 C25H24N4O3S [M + K]+ C25H24KN4O3S+ Alkaloids 0.468 Tryptophan alkaloids 0.120 Chalcones 0.021 Benzenoids 0.996 Benzene and substituted derivatives 0.959 Benzene and substituted derivatives 0.959 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 499.122 196 3.271 731119517601557844 731117576448245770 871 +1 C20H28O12 [M + H]+ C20H29O12+ Shikimates and Phenylpropanoids 0.925 Phenylethanoids (C6-C2) 0.706 Phenylethanoids 0.706 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.996 Glycosyl compounds 0.977 Phenolic glycosides 0.519 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Ethers; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 461.166 196 3.271 731119383966837714 731117576532131858 873 +1 C20H31NO12 [M + H]+ C20H32NO12+ Amino acids and Peptides 0.837 Amino acid glycosides 0.971 Cyanogenic glycosides 0.980 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.996 Glycosyl compounds 0.989 Cyanogenic glycosides 0.824 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Cyanogenic glycosides; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 478.193 196 3.271 731119417307360254 731117576574074902 874 +2 C26H27N5O3 [M + H]+ C26H28N5O3+ Alkaloids 0.817 Tryptophan alkaloids 0.150 Isoquinoline alkaloids 0.056 Benzenoids 0.996 Phenol ethers 0.748 Anisoles 0.712 Anisoles 0.712 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Azoles; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 458.218 196 3.273 731119442590624861 731117576695709726 877 +1 C37H40N2O9S2 [M + H]+ C37H41N2O9S2+ Alkaloids 0.581 Tyrosine alkaloids 0.494 Isoquinoline alkaloids 0.250 Benzenoids 0.984 Benzene and substituted derivatives 0.930 Benzoic acids and derivatives 0.684 Benzoic acids and derivatives 0.684 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Phenols; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organosulfonic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Organic sulfuric acids and derivatives; Carboxylic acid derivatives; Sulfonyls; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Sulfuric acid esters; Aralkylamines; Organic oxides; Hydrocarbon derivatives; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 721.228 197 3.276 731119451897785448 731117576737652770 878 +2 C11H16N4O6S [M + K]+ C11H16KN4O6S+ Carbohydrates 0.913 Nucleosides 0.747 Purine nucleosides 0.252 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.946 Glycosyl compounds 0.833 Glycosyl compounds 0.833 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Carbohydrates and carbohydrate conjugates; Triazoles; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Azoles; Thioethers; Monosaccharides; Secondary alcohols; Glycosyl compounds; Polyols; Sulfenyl compounds; Alkylarylthioethers; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Aryl thioethers; Organic nitrogen compounds; Chemical entities 371.043 197 3.276 731119467391544437 731117576775401510 879 +1 C21H32O10 [M + H]+ C21H33O10+ Terpenoids 0.966 Sesquiterpenoids 0.853 Guaiane sesquiterpenoids 0.516 Lipids and lipid-like molecules 0.863 Prenol lipids 0.782 Terpene glycosides 0.683 Terpene glycosides 0.683 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Lactones; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Gamma butyrolactones; Terpene lactones; Hexoses; Monosaccharides; Sesquiterpene lactones; Sesquiterpenoids; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 445.208 197 3.280 731119489688464569 731117576934785074 883 +1 C22H33N5O11 [M + K]+ C22H33KN5O11+ Alkaloids 0.360 Tyrosine alkaloids 0.747 Tetrahydroisoquinoline alkaloids 0.100 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.984 Amino acids, peptides, and analogues 0.779 Amino acids and derivatives 0.777 Alpha amino acids and derivatives 0.606 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 582.183 197 3.283 731119636044509256 731117576976728118 884 +1 C11H11NO7S [M + K]+ C11H11KNO7S+ Amino acids and Peptides 0.966 β-lactams 0.992 Cephalosporins 0.336 Organic acids and derivatives 0.993 Carboxylic acids and derivatives 0.987 Amino acids, peptides, and analogues 0.930 Amino acids and derivatives 0.928 Alpha amino acids and derivatives 0.914 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Thiazines; Azetidines; Lactams; Beta lactams; Cephems; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acids; 1,3-thiazines; Tertiary carboxylic acid amides; Thiohemiaminal derivatives; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 339.988 197 3.283 731119468544978046 731117577018671162 885 +1 C22H25NO7 [M + H]+ C22H26NO7+ Alkaloids 0.847 Amino acid glycosides 0.797 Cyanogenic glycosides 0.794 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.996 Monosaccharides 0.950 Hexoses 0.774 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrroles; Alcohols and polyols; Indoles and derivatives; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Indoles; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 416.171 197 3.288 731119638972133511 731117577069002814 886 +3 C30H27N3O8 [M + Na]+ C30H27N3NaO8+ Shikimates and Phenylpropanoids 0.564 Chromanes 0.182 Simple coumarins 0.116 Organoheterocyclic compounds 0.815 Benzopyrans 0.486 1-benzopyrans 0.506 1-benzopyrans 0.506 Organic compounds; Organoheterocyclic compounds; Pyrans; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Pyranones and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 580.167 198 3.293 731119707293151946 731117577110945858 887 +1 C16H17NO3 [M + H]+ C16H18NO3+ Alkaloids 0.997 Tyrosine alkaloids 0.999 Isoquinoline alkaloids 0.990 Organoheterocyclic compounds 0.983 Isoquinolines and derivatives 0.823 Benzylisoquinolines 0.941 Benzylisoquinolines 0.941 Organic compounds; Organoheterocyclic compounds; Benzylisoquinolines; Phenols; Organonitrogen compounds; Organooxygen compounds; Dialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Secondary amines; Isoquinolines and derivatives; Tetrahydroisoquinolines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 272.129 198 3.299 731119491244551364 731117577165471814 888 +1 C30H26O12 [M + H]+ C30H27O12+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.996 Proanthocyanins 0.999 Phenylpropanoids and polyketides 0.999 Flavonoids 1.000 Biflavonoids and polyflavonoids 0.946 Biflavonoids and polyflavonoids 0.946 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Catechols; Tannins; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Flavonoids; Flavans; Proanthocyanidins; Benzenediols; Catechins; Biflavonoids and polyflavonoids; Secondary alcohols; Benzene and substituted derivatives; Polyols; Benzenoids; 3-hydroxyflavonoids; 3'-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; Flavan-3-ols; 1-benzopyrans; Oxacyclic compounds; Hydrocarbon derivatives; Ketals; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; B-type proanthocyanidins; A-type proanthocyanidins; Chemical entities 579.151 198 3.301 731119500623015163 731117577207414858 889 +1 C21H25NO6 [M + H]+ C21H26NO6+ Alkaloids 1.000 Tyrosine alkaloids 1.000 Isoquinoline alkaloids 0.974 Organoheterocyclic compounds 0.990 Isoquinolines and derivatives 0.947 Benzylisoquinolines 0.981 Benzylisoquinolines 0.981 Organic compounds; Organoheterocyclic compounds; Benzylisoquinolines; Alkyl aryl ethers; Phenols; Catechols; Anisoles; Methoxyphenols; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzenediols; Dialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Secondary amines; Isoquinolines and derivatives; Tetrahydroisoquinolines; Aralkylamines; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 388.176 198 3.302 731119532210318769 731117577249357902 890 +1 C17H23N5O3 [M + H]+ C17H24N5O3+ Amino acids and Peptides 0.543 Small peptides 0.217 Dipeptides 0.081 Organic acids and derivatives 0.979 Carboxylic acids and derivatives 0.943 Amino acids, peptides, and analogues 0.603 Amino acids and derivatives 0.594 Alpha amino acid amides 0.507 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 346.187 198 3.306 731119541194517982 731117577291300946 891 +1 C18H31NO9 [M + H]+ C18H32NO9+ Polyketides 0.281 Macrolides 0.402 Amino cyclitols 0.079 Organic oxygen compounds 0.999 Organooxygen compounds 0.996 Carbohydrates and carbohydrate conjugates 0.690 Glycosyl compounds 0.501 Glycosyl compounds 0.501 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Organooxygen compounds; Monosaccharides; Acetals; Secondary alcohols; 1,2-aminoalcohols; Oxanes; Glycosyl compounds; Polyols; Amines; Alkanolamines; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 406.208 199 3.309 731119492943244495 731117577333243990 892 +1 C13H14FNO7 [M + K]+ C13H14FKNO7+ Alkaloids 0.526 Anthranilic acid alkaloids 0.382 Simple coumarins 0.060 Benzenoids 0.844 Benzene and substituted derivatives 0.662 Nitrobenzenes 0.572 Nitrobenzenes 0.572 Organic compounds; Organoheterocyclic compounds; Nitrobenzenes; Alkyl aryl ethers; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl fluorides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Organic nitro compounds; Carboxylic acid esters; Organic oxoazanium compounds; Organofluorides; Secondary alcohols; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Methyl esters; Allyl-type 1,3-dipolar organic compounds; Organic oxides; C-nitro compounds; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Nitroaromatic compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 354.040 199 3.309 731119571691302500 731117577379381338 893 +1 C16H24O9 [M + H]+ C16H25O9+ Terpenoids 0.990 Monoterpenoids 0.993 Secoiridoid monoterpenoids 0.600 Lipids and lipid-like molecules 0.773 Prenol lipids 0.806 Terpene glycosides 0.787 Iridoid O-glycosides 0.614 Iridoid O-glycosides 0.614 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hexoses; Monosaccharides; Monoterpenoids; Bicyclic monoterpenoids; Iridoids and derivatives; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Methyl esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Vinylogous esters; Organic oxides; Iridoid O-glycosides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 361.150 199 3.310 731119579945692863 731117577421324382 894 +1 C14H20O7 [M + H3N + H]+ C14H24NO7+ Shikimates and Phenylpropanoids 0.999 Phenylethanoids (C6-C2) 0.976 Phenylethanoids 0.976 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 1.000 Glycosyl compounds 0.996 Phenolic glycosides 0.721 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Tyrosols and derivatives; Ethers; Primary alcohols; Organooxygen compounds; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 318.155 199 3.311 731119506948025607 731117577509404774 896 +2 C22H19N3O7 [M + K]+ C22H19KN3O7+ Carbohydrates 0.240 Nucleosides 0.441 Pyrimidine nucleosides 0.193 Organoheterocyclic compounds 0.999 Benzofurans 0.178 Benzofuranones 0.630 Benzofuranones 0.630 Organic compounds; Organoheterocyclic compounds; Lactones; Pyridines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Pyridinecarboxylic acids and derivatives; Benzofuranones; Phthalides; Pyridinecarboxylic acids; Benzenoids; Isobenzofuranones; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 476.083 199 3.312 731119557984316939 731117577551347818 897 +1 C15H13F3N4O [M + H]+ C15H14F3N4O+ Alkaloids 0.598 Small peptides 0.047 Tropane alkaloids 0.044 Benzenoids 0.976 Benzene and substituted derivatives 0.918 Benzene and substituted derivatives 0.918 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Alkyl fluorides; Organofluorides; Benzene and substituted derivatives; Benzenoids; Alkyl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 323.111 199 3.314 731119496806198490 731117577589096558 898 +1 C17H24N2O4 [M + H]+ C17H25N2O4+ Amino acids and Peptides 0.492 Phenylpropanoids (C6-C3) 0.637 Polyamines 0.532 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.848 Amino acids and derivatives 0.842 N-acyl-alpha amino acids and derivatives 0.554 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Styrenes; Coumaric acids and derivatives; Alpha amino acids and derivatives; Phenols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 321.181 199 3.314 731119498991430885 731117577626845298 899 +2 C16H24O9 [M + Na]+ C16H24NaO9+ Terpenoids 0.859 Monoterpenoids 0.906 Secoiridoid monoterpenoids 0.355 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.995 Monosaccharides 0.964 Hexoses 0.834 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Styrenes; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Monocarboxylic acids and derivatives; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 383.132 199 3.317 731119561394286125 731117577668788342 900 +1 C13H27NO9 [M + H]+ C13H28NO9+ Amino acids and Peptides 0.949 Amino acid glycosides 0.992 Cyanogenic glycosides 0.990 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.999 Glycosyl compounds 0.975 Cyanogenic glycosides 0.701 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Fatty acyl glycosides of mono- and disaccharides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 342.176 199 3.317 731119711881720565 731117577706537082 901 +1 C22H27N5O4 [M + Na]+ C22H27N5NaO4+ Amino acids and Peptides 0.973 Small peptides 0.816 Dipeptides 0.527 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.995 Amino acids, peptides, and analogues 0.917 Amino acids and derivatives 0.912 N-acyl-alpha amino acids 0.711 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Benzoic acids and derivatives; Benzamides; Hippuric acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Guanidines; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; N-acyl-alpha amino acids; Benzenoids; Carboximidamides; Organic 1,3-dipolar compounds; Propargyl-type 1,3-dipolar organic compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 448.195 199 3.324 731119582764265185 731117577786228866 903 +1 C26H35NO8 [M + H]+ C26H36NO8+ Alkaloids 0.979 Tyrosine alkaloids 0.989 Isoquinoline alkaloids 0.846 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.980 Monosaccharides 0.987 Hexoses 0.833 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Trialkylamines; Polyols; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 490.244 200 3.326 731119731225850910 731117577823977606 904 +1 C9H11ClN4 [M + H]+ C9H12ClN4+ Alkaloids 0.999 Nicotinic acid alkaloids 0.677 Pyridine alkaloids 0.679 Organoheterocyclic compounds 1.000 Pyridines and derivatives 0.996 Halopyridines 0.991 2-halopyridines 0.991 2-halopyridines 0.991 Organic compounds; Organoheterocyclic compounds; Imidazolines; Pyridines and derivatives; Organohalogen compounds; Organonitrogen compounds; Guanidines; Aryl chlorides; Organochlorides; Azolines; Aryl halides; Carboximidamides; Organic 1,3-dipolar compounds; Propargyl-type 1,3-dipolar organic compounds; Halopyridines; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; 2-halopyridines; Organic nitrogen compounds; Chemical entities 211.075 200 3.331 731119499863846128 731117577861726346 905 +1 C18H19NO9 [M + H]+ C18H20NO9+ Alkaloids 0.275 Amino acid glycosides 0.609 Cyanogenic glycosides 0.664 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.915 Glycosyl compounds 0.603 Glycosyl compounds 0.603 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 394.114 200 3.331 731119508118236439 731117577903669390 906 +1 C15H20O10 [M + Na]+ C15H20NaO10+ Shikimates and Phenylpropanoids 0.946 Phenolic acids (C6-C1) 0.525 Simple phenolic acids 0.069 Phenylpropanoids and polyketides 0.344 Tannins 0.688 Hydrolyzable tannins 0.664 Hydrolyzable tannins 0.664 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Benzoic acids and derivatives; Methoxyphenols; Tannins; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hydroxybenzoic acid derivatives; Gallic acid and derivatives; Benzoic acid esters; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Hydrolyzable tannins; Oxanes; Benzene and substituted derivatives; Polyols; Phenol ethers; Methoxybenzoic acids and derivatives; M-methoxybenzoic acids and derivatives; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; p-Hydroxybenzoic acid esters; p-Hydroxybenzoic acid alkyl esters; Phenoxy compounds; Chemical entities 383.096 200 3.334 731119518553664858 731117578016915606 908 +1 C11H12N2O2 [M + Na]+ C11H12N2NaO2+ Alkaloids 0.952 Tryptophan alkaloids 0.669 Pyridine alkaloids 0.488 Benzenoids 0.896 Benzenoids 0.896 Organic compounds; Organoheterocyclic compounds; Organonitrogen compounds; Benzenoids; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 227.080 200 3.335 731119519962951026 731117578054664346 909 +1 C11H12N2O2 [M + H]+ C11H13N2O2+ Amino acids and Peptides 1.000 Small peptides 1.000 Aminoacids 1.000 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.999 Amino acids and derivatives 0.999 Alpha amino acids 0.966 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrroles; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monoalkylamines; Monocarboxylic acids and derivatives; Carboxylic acids; Indolyl carboxylic acids and derivatives; Carbonyl compounds; Substituted pyrroles; Alpha amino acids; Benzenoids; Amines; Primary amines; Indoles; Aralkylamines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Amino acids; 3-alkylindoles; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 205.098 200 3.336 731119520260746617 731117578193076382 910 +1 C9H8ClN3O2S [M + H]+ C9H9ClN3O2S+ Alkaloids 0.877 Anthranilic acid alkaloids 0.026 Purine alkaloids 0.014 Organohalogen compounds 0.999 Aryl halides 0.875 Aryl chlorides 0.910 Aryl chlorides 0.910 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Aryl chlorides; Organochlorides; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 258.009 200 3.336 731119568503631427 731117578247602338 911 +2 C18H22N8O2 [M + H]+ C18H23N8O2+ Amino acids and Peptides 0.784 Small peptides 0.338 Aminoacids 0.119 Organic acids and derivatives 0.948 Carboxylic acids and derivatives 0.920 Amino acids, peptides, and analogues 0.747 Amino acids and derivatives 0.743 Amino acids and derivatives 0.743 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Guanidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Benzene and substituted derivatives; Benzenoids; Amines; Primary amines; Carboximidamides; Organic 1,3-dipolar compounds; Propargyl-type 1,3-dipolar organic compounds; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 383.193 200 3.337 731119572186230406 731117578285351078 912 +1 C27H35NO14 [M + H]+ C27H36NO14+ Alkaloids 0.803 Amino acid glycosides 0.360 Cyanogenic glycosides 0.555 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.998 Disaccharides 0.660 Disaccharides 0.660 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Indoles and derivatives; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Monosaccharides; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 598.214 201 3.344 731119526191492494 731117578327294122 913 +1 C21H25NO9 [M + H]+ C21H26NO9+ Shikimates and Phenylpropanoids 0.401 Tyrosine alkaloids 0.244 Cyanogenic glycosides 0.125 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.996 Glycosyl compounds 0.973 Phenolic glycosides 0.653 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 436.161 201 3.347 731119531841220005 731117578365042862 914 +1 C11H20N2O5 [M + H]+ C11H21N2O5+ Amino acids and Peptides 0.997 Small peptides 0.999 Dipeptides 0.963 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 1.000 Peptides 0.897 Gamma-glutamyl amino acids 0.930 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Branched fatty acids; Dicarboxylic acids and derivatives; Amino acids and derivatives; Peptides; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; N-acyl-alpha amino acids; Alpha amino acids; Amines; Primary amines; Gamma-glutamyl amino acids; Methyl-branched fatty acids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Glutamine and derivatives; Leucine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Dipeptides; Chemical entities 261.145 201 3.348 731119706173272765 731117578402791602 915 +1 C15H20O4 [M + H]+ C15H21O4+ Terpenoids 0.988 Sesquiterpenoids 0.918 Eremophilane sesquiterpenoids 0.241 Lipids and lipid-like molecules 0.747 Prenol lipids 0.659 Sesquiterpenoids 0.713 Sesquiterpenoids 0.713 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Ketones; Alcohols and polyols; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Sesquiterpenoids; Carbonyl compounds; Cyclic ketones; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 265.144 201 3.355 731119527516892570 731117578444734646 916 +1 C21H32O10 [M + Na]+ C21H32NaO10+ Terpenoids 0.966 Sesquiterpenoids 0.628 Guaiane sesquiterpenoids 0.253 Lipids and lipid-like molecules 0.784 Prenol lipids 0.649 Terpene glycosides 0.608 Terpene glycosides 0.608 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Monocarboxylic acids and derivatives; Hexoses; Monosaccharides; Sesquiterpenoids; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 467.190 202 3.361 731119533829320124 731117578482483386 917 +1 C12H23NO9 [M + H]+ C12H24NO9+ Amino acids and Peptides 0.993 Amino acid glycosides 0.997 Cyanogenic glycosides 0.998 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.992 Glycosyl compounds 0.866 Cyanogenic glycosides 0.860 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Monocarboxylic acids and derivatives; Carboxylic acids; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Primary amines; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 326.145 202 3.366 731119540825419219 731117578524426430 918 +1 C16H23NO11 [M + H]+ C16H24NO11+ Amino acids and Peptides 0.825 Amino acid glycosides 0.965 Cyanogenic glycosides 0.976 Organic oxygen compounds 1.000 Organooxygen compounds 0.998 Carbohydrates and carbohydrate conjugates 0.984 Glycosyl compounds 0.898 Cyanogenic glycosides 0.535 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Monosaccharides; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 406.135 202 3.367 731119540288548295 731117578566369474 919 +1 C12H14N2O3S [M + H]+ C12H15N2O3S+ Alkaloids 0.822 Tryptophan alkaloids 0.513 Simple indole alkaloids 0.214 Benzenoids 0.950 Benzene and substituted derivatives 0.574 Benzene and substituted derivatives 0.574 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 267.080 202 3.370 731119711915275008 731117578608312518 920 +1 C15H20N6O8 [M + H]+ C15H21N6O8+ Carbohydrates 0.999 Nucleosides 0.999 Purine nucleosides 0.998 Nucleosides, nucleotides, and analogues 0.987 Purine nucleosides 0.968 Purine nucleosides 0.968 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Amino acids, peptides, and analogues; Pyrimidines and pyrimidine derivatives; Imidazoles; Alcohols and polyols; Purines and purine derivatives; Organonitrogen compounds; Primary alcohols; Nucleosides, nucleotides, and analogues; Organooxygen compounds; Amino acids and derivatives; Azoles; Purine nucleosides; Aminopyrimidines and derivatives; Diazines; Pentoses; Monosaccharides; Secondary alcohols; Imidazopyrimidines; Glycosyl compounds; Glycosylamines; Substituted imidazoles; N-substituted imidazoles; Amines; Primary amines; Tetrahydrofurans; 6-aminopurines; Imidolactams; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 413.143 202 3.373 731119553404136948 731117578683809998 922 +1 C15H20N2O5 [M + H]+ C15H21N2O5+ Alkaloids 0.886 Ornithine alkaloids 0.990 Polyamines 0.997 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.996 Amino acids, peptides, and analogues 0.743 Amino acids and derivatives 0.740 Amino acids and derivatives 0.740 Organic compounds; Amino acids, peptides, and analogues; Styrenes; Phenols; Catechols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monoalkylamines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxybenzoic acid derivatives; Benzenediols; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Primary amines; Cinnamic acid amides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 309.145 202 3.375 731122661656043221 731117578725753042 923 +1 C16H14N2O4 [M + H]+ C16H15N2O4+ Alkaloids 0.690 Anthranilic acid alkaloids 0.434 Benzodiazepine alkaloids 0.153 Benzenoids 0.996 Benzene and substituted derivatives 0.928 Benzoyl derivatives 0.589 Benzoyl derivatives 0.589 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Toluenes; Carboxylic acid derivatives; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 299.103 203 3.375 731119557300645375 731117578763501782 924 +1 C8H13NO5 [M + H]+ C8H14NO5+ Amino acids and Peptides 0.894 Small peptides 0.870 Aminoacids 0.372 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.997 Amino acids and derivatives 0.997 N-acyl-alpha amino acids 0.811 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Short-chain hydroxy acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Branched fatty acids; Amino acids and derivatives; Hydroxy acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Beta hydroxy acids and derivatives; Carbonyl compounds; N-acyl-alpha amino acids; Methyl-branched fatty acids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Valine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 204.087 203 3.380 731119559527820833 731117578805444826 925 +1 C16H22N4O4 [M + H]+ C16H23N4O4+ Amino acids and Peptides 0.991 Phenylpropanoids (C6-C3) 0.967 Cinnamic acid amides 0.610 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.940 Amino acids and derivatives 0.937 N-acyl-alpha amino acids 0.784 Organic compounds; Amino acids, peptides, and analogues; Styrenes; Coumaric acids and derivatives; Alpha amino acids and derivatives; Phenols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Guanidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; N-acyl-alpha amino acids; Benzenoids; Cinnamic acid amides; Carboximidamides; Organic 1,3-dipolar compounds; Propargyl-type 1,3-dipolar organic compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 335.172 203 3.382 731119715430101817 731117578855776478 926 +1 C17H19NO3 [M + H]+ C17H20NO3+ Alkaloids 0.999 Tyrosine alkaloids 1.000 Isoquinoline alkaloids 0.972 Organoheterocyclic compounds 0.977 Isoquinolines and derivatives 0.682 Benzylisoquinolines 0.835 Benzylisoquinolines 0.835 Organic compounds; Organoheterocyclic compounds; Benzylisoquinolines; Phenols; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Isoquinolines and derivatives; Tetrahydroisoquinolines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 286.144 203 3.384 731119547662134761 731117578893525218 927 +1 C22H24N4O8 [M + H]+ C22H25N4O8+ Amino acids and Peptides 0.769 Small peptides 0.338 Cyclic peptides 0.319 Organic acids and derivatives 0.994 Carboxylic acids and derivatives 0.958 Amino acids, peptides, and analogues 0.876 Amino acids and derivatives 0.870 Phenylalanine and derivatives 0.618 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ketones; Alcohols and polyols; Phenols; Phenethylamines; Amphetamines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Primary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Primary amines; Organic oxides; Hydrocarbon derivatives; Amino acids; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 473.168 203 3.391 731119595762413383 731117578948051174 928 +1 C16H21NO9 [M + H]+ C16H22NO9+ Amino acids and Peptides 0.914 Amino acid glycosides 0.971 Cyanogenic glycosides 0.979 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.971 Monosaccharides 0.750 Hexoses 0.679 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 372.130 204 3.394 731119577114537651 731117578994188522 929 +1 C21H39NO11 [M + H]+ C21H40NO11+ Amino acids and Peptides 0.978 Amino acid glycosides 0.995 Cyanogenic glycosides 0.997 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.993 Glycosyl compounds 0.959 Cyanogenic glycosides 0.764 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 482.260 204 3.395 731119558210809366 731117579031937262 930 +1 C16H10N2O5 [M + H]+ C16H11N2O5+ Alkaloids 0.742 Anthranilic acid alkaloids 0.300 Phenoxazine alkaloids 0.433 Benzenoids 0.967 Benzenoids 0.967 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acids; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 311.067 204 3.399 731119725894890427 731117579086463218 931 +1 C22H25NO10 [M + H]+ C22H26NO10+ Alkaloids 0.846 Tyrosine alkaloids 0.523 Cyanogenic glycosides 0.389 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.990 Monosaccharides 0.953 Hexoses 0.776 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 464.156 204 3.401 731119567941594680 731117579128406262 932 +1 C19H23NO4 [M + H]+ C19H24NO4+ Alkaloids 1.000 Tyrosine alkaloids 1.000 Isoquinoline alkaloids 0.983 Organoheterocyclic compounds 0.997 Isoquinolines and derivatives 0.973 Benzylisoquinolines 0.991 Benzylisoquinolines 0.991 Organic compounds; Organoheterocyclic compounds; Benzylisoquinolines; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Isoquinolines and derivatives; Tetrahydroisoquinolines; Aralkylamines; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 330.171 204 3.404 731119581841518294 731117579187126522 933 +1 C19H21NO4 [M + H]+ C19H22NO4+ Alkaloids 0.998 Tyrosine alkaloids 0.999 Isoquinoline alkaloids 0.946 Organoheterocyclic compounds 0.986 Isoquinolines and derivatives 0.853 Benzylisoquinolines 0.892 Benzylisoquinolines 0.892 Organic compounds; Organoheterocyclic compounds; Benzylisoquinolines; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Quaternary ammonium salts; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Isoquinolines and derivatives; Tetrahydroisoquinolines; Organic cations; Organic salts; Aralkylamines; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 328.155 204 3.407 731119570483342937 731117579233263870 934 +1 C12H13NO4 [M + H]+ C12H14NO4+ Amino acids and Peptides 0.266 Cyclic polyketides 0.123 Simple coumarins 0.116 Organic acids and derivatives 0.992 Carboxylic acids and derivatives 0.979 Carboxylic acid derivatives 0.957 Carboxylic acid amides 0.601 Secondary carboxylic acid amides 0.536 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 236.092 205 3.413 731119584358100735 731117579279401218 935 +1 C22H24N4O7 [M + H]+ C22H25N4O7+ Amino acids and Peptides 0.924 Small peptides 0.384 Tetracyclines 0.201 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.970 Amino acids, peptides, and analogues 0.953 Peptides 0.635 Peptides 0.635 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ketones; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Primary carboxylic acid amides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Benzenoids; Amines; Primary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Asparagine and derivatives; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 457.173 205 3.423 731119602871758726 731117579321344262 936 +1 C20H28O14 [M + H]+ C20H29O14+ Polyketides 0.861 Phloroglucinols 0.739 Acyl phloroglucinols 0.655 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.993 Glycosyl compounds 0.970 Phenolic glycosides 0.970 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Ketones; Alcohols and polyols; Phenols; Ethers; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Dialkyl ethers; Hexoses; Monosaccharides; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; C-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Aryl ketones; Aryl alkyl ketones; Vinylogous acids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Phenylketones; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 493.156 206 3.428 731119669498278296 731117579363287306 937 +1 C13H17NO3 [M + H]+ C13H18NO3+ Alkaloids 0.556 Pseudoalkaloids (transamidation) 0.116 Aminoacids 0.008 Benzenoids 0.963 Benzene and substituted derivatives 0.697 Benzene and substituted derivatives 0.697 Organic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 236.129 206 3.431 731119597138145128 731117579401036046 938 +1 C15H16O10 [M + Na]+ C15H16NaO10+ Shikimates and Phenylpropanoids 0.961 Phenylpropanoids (C6-C3) 0.995 Cinnamic acids and derivatives 0.996 Phenylpropanoids and polyketides 0.992 Cinnamic acids and derivatives 0.996 Hydroxycinnamic acids and derivatives 0.990 Hydroxycinnamic acid esters 0.993 Coumaric acid esters 0.993 Organic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alcohols and polyols; Phenols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Coumaric acid esters; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Alpha hydroxy acids and derivatives; Hydroxycinnamic acids and derivatives; Monosaccharides; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Hydroxycinnamic acid esters; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 379.064 206 3.438 731119588531433266 731117579518476570 941 +1 C15H16O10 [M + H3N + H]+ C15H20NO10+ Shikimates and Phenylpropanoids 0.977 Phenylpropanoids (C6-C3) 0.988 Cinnamic acids and derivatives 0.993 Phenylpropanoids and polyketides 0.967 Cinnamic acids and derivatives 0.985 Hydroxycinnamic acids and derivatives 0.969 Hydroxycinnamic acid esters 0.979 Coumaric acid esters 0.964 Organic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alcohols and polyols; Phenols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Coumaric acid esters; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Monosaccharides; Secondary alcohols; Carbonyl compounds; Oxanes; Benzene and substituted derivatives; Polyols; Benzenoids; Hydroxycinnamic acid esters; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 374.109 206 3.438 731119600300650358 731117579480727830 940 +2 C13H17N5O6S2 [M + K]+ C13H17KN5O6S2+ Amino acids and Peptides 0.996 β-lactams 0.983 Cephalosporins 0.705 Organic acids and derivatives 0.992 Carboxylic acids and derivatives 0.986 Amino acids, peptides, and analogues 0.932 Amino acids and derivatives 0.930 N-acyl-alpha amino acids and derivatives 0.556 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Thiazines; Azetidines; Lactams; Beta lactams; Cephems; Cephalosporins; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Thioethers; Carboxylic acids; 1,3-thiazines; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Thiohemiaminal derivatives; Carbonyl compounds; Amines; Sulfenyl compounds; Dialkylthioethers; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 442.026 206 3.438 731119681917612518 731117579556225310 942 +2 C15H20O8 [M + H]+ C15H21O8+ Polyketides 0.602 Phloroglucinols 0.867 Acyl phloroglucinols 0.918 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.998 Glycosyl compounds 0.973 Phenolic glycosides 0.929 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Ketones; Acetophenones; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Ethers; Primary alcohols; Benzoyl derivatives; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Aryl ketones; Aryl alkyl ketones; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Phenylketones; Alkyl-phenylketones; Organic oxygen compounds; Phenoxy compounds; Chemical entities 329.124 207 3.446 731119730160497661 731117579593974050 943 +5 C18H19FN4S [M + K]+ C18H19FKN4S+ Alkaloids 0.580 Tryptophan alkaloids 0.033 Carboline alkaloids 0.081 Organoheterocyclic compounds 0.999 Thienopyrimidines 0.734 Thienopyrimidines 0.734 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Pyrimidines and pyrimidine derivatives; Thiophenes; Organohalogen compounds; Organonitrogen compounds; Azoles; Aryl fluorides; Fluorobenzenes; Aminopyrimidines and derivatives; Diazines; Organofluorides; Thienopyrimidines; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aryl halides; Imidolactams; Aralkylamines; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic nitrogen compounds; Chemical entities 381.095 207 3.452 731119687793832515 731117579631722790 944 +1 C16H22O8 [M + H3N + H]+ C16H26NO8+ Shikimates and Phenylpropanoids 0.775 Phenylpropanoids (C6-C3) 0.712 Cinnamic acids and derivatives 0.676 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.991 Monosaccharides 0.973 Hexoses 0.825 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Styrenes; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Phenylpropanoids and polyketides; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Cinnamyl alcohols; Fatty Acyls; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 360.166 207 3.452 731119583275970286 731117579673665834 945 +1 C16H22O8 [M + Na]+ C16H22NaO8+ Shikimates and Phenylpropanoids 0.799 Phenylpropanoids (C6-C3) 0.582 Cinnamic acids and derivatives 0.529 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.991 Glycosyl compounds 0.928 Phenolic glycosides 0.710 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; Phenoxy compounds; Chemical entities 365.121 207 3.452 731119690633376342 731117579711414574 946 +1 C15H14O12 [M + H]+ C15H15O12+ Shikimates and Phenylpropanoids 0.927 Coumarins 0.389 Cinnamic acids and derivatives 0.245 Benzenoids 0.972 Phenol ethers 0.851 Anisoles 0.838 Anisoles 0.838 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 387.056 207 3.452 731119771004630365 731117579749163314 947 +1 C13H31N5O5Si [M + Na]+ C13H31N5NaO5Si+ Carbohydrates 0.690 Nucleosides 0.547 Pyrimidine nucleosides 0.254 Organoheterocyclic compounds 0.842 Heteroaromatic compounds 0.737 Heteroaromatic compounds 0.737 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Organometallic compounds; Organometalloid compounds; Amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 388.197 207 3.454 731119588422381349 731117579828855098 949 +1 C15H15ClFN3O3 [M + K]+ C15H15ClFKN3O3+ Alkaloids 0.645 Anthranilic acid alkaloids 0.644 Benzodiazepine alkaloids 0.672 Organoheterocyclic compounds 0.994 Diazanaphthalenes 0.640 Diazanaphthalenes 0.640 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Aryl chlorides; Aryl fluorides; Carboxylic acid derivatives; Diazines; Organochlorides; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Diazanaphthalenes; Chemical entities 378.040 207 3.454 731119635956428860 731117579866603838 950 +1 C13H15NO8 [M + Na]+ C13H15NNaO8+ Alkaloids 0.372 Tyrosine alkaloids 0.301 Phenylethylamines 0.131 Organic acids and derivatives 0.978 Carboxylic acids and derivatives 0.975 Amino acids, peptides, and analogues 0.580 Amino acids and derivatives 0.581 Amino acids and derivatives 0.581 Organic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Phenols; Anisoles; Benzoic acids and derivatives; Methoxyphenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Hydroxybenzoic acid derivatives; Gallic acid and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Methoxybenzoic acids and derivatives; M-methoxybenzoic acids and derivatives; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 336.070 207 3.454 731119585608003354 731117579904352578 951 +1 C18H12Cl2N2O4 [M + Na]+ C18H12Cl2N2NaO4+ Alkaloids 0.335 Coumarins 0.260 Simple coumarins 0.165 Benzenoids 0.995 Benzene and substituted derivatives 0.887 Halobenzenes 0.836 Chlorobenzenes 0.848 Chlorobenzenes 0.848 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl chlorides; Carboxylic acid derivatives; Chlorobenzenes; Organochlorides; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 413.005 207 3.455 731119712640889623 731117579946295622 952 +1 C16H15NO3 [M + H]+ C16H16NO3+ Alkaloids 0.997 Tyrosine alkaloids 0.998 Isoquinoline alkaloids 0.981 Organoheterocyclic compounds 0.982 Isoquinolines and derivatives 0.600 Benzylisoquinolines 0.878 Benzylisoquinolines 0.878 Organic compounds; Organoheterocyclic compounds; Benzylisoquinolines; Phenols; Organonitrogen compounds; Organooxygen compounds; Dialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Secondary amines; Isoquinolines and derivatives; Tetrahydroisoquinolines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 270.113 207 3.458 731119609108688808 731117579988238666 953 +1 C13H15NO8 [M + H]+ C13H16NO8+ Alkaloids 0.569 Tyrosine alkaloids 0.429 Phenylethylamines 0.264 Benzenoids 0.884 Benzene and substituted derivatives 0.904 Benzoic acids and derivatives 0.626 Hydroxybenzoic acid derivatives 0.527 Gallic acid and derivatives 0.723 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Benzoic acids and derivatives; Methoxyphenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acids; Hydroxybenzoic acid derivatives; Gallic acid and derivatives; Benzene and substituted derivatives; Phenol ethers; Methoxybenzoic acids and derivatives; M-methoxybenzoic acids and derivatives; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 314.088 207 3.458 731119636329721940 731117580030181710 954 +1 C15H31NO10 [M + H]+ C15H32NO10+ Amino acids and Peptides 0.977 Amino acid glycosides 0.997 Cyanogenic glycosides 0.997 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.997 Glycosyl compounds 0.973 Cyanogenic glycosides 0.864 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 386.203 208 3.459 731119595187793725 731117580072124754 955 +1 C13H26N2O4S [M + H]+ C13H27N2O4S+ Amino acids and Peptides 0.999 Small peptides 1.000 Dipeptides 0.902 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.997 Peptides 0.930 Dipeptides 0.771 Organic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Branched fatty acids; Amino acids and derivatives; Peptides; Monoalkylamines; Carboxylic acid amides; Sulfoxides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Thia fatty acids; Secondary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; N-acyl-alpha amino acids; Amines; Primary amines; Sulfinyl compounds; Fatty Acyls; Organic oxides; Methionine and derivatives; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Dipeptides; Chemical entities 307.169 208 3.460 731119640687603870 731117580114067798 956 +1 C18H26N2O5 [M + H]+ C18H27N2O5+ Amino acids and Peptides 0.662 Phenylpropanoids (C6-C3) 0.620 Polyamines 0.282 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.827 Amino acids and derivatives 0.824 Alpha amino acids and derivatives 0.851 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Styrenes; Alpha amino acids and derivatives; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Hydroxy fatty acids; Amino acids and derivatives; Monoalkylamines; Carboxylic acid amides; Cinnamic acids and derivatives; Amino fatty acids; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Medium-chain fatty acids; Fatty Acyls; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 351.192 208 3.461 731119596622245724 731117580156010842 957 +1 C17H19N5O8S [M + Na]+ C17H19N5NaO8S+ Amino acids and Peptides 0.928 β-lactams 0.940 Cephalosporins 0.313 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.963 Amino acids, peptides, and analogues 0.889 Amino acids and derivatives 0.890 N-acyl-alpha amino acids and derivatives 0.898 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Azetidines; Tetrazoles; Lactams; Beta lactams; Oxacephems; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 476.083 208 3.464 731119647100694743 731117580197953886 958 +1 C19H31NO11 [M + H]+ C19H32NO11+ Shikimates and Phenylpropanoids 0.932 Phenylethanoids (C6-C2) 0.969 Phenylethanoids 0.969 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.999 Disaccharides 0.993 Disaccharides 0.993 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Tyrosols and derivatives; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Oxolanes; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 450.198 208 3.465 731119744303690872 731117580239896930 959 +1 C24H31NO11 [M + H]+ C24H32NO11+ Alkaloids 0.900 Tyrosine alkaloids 0.957 Cyanogenic glycosides 0.781 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.996 Monosaccharides 0.951 Hexoses 0.683 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Dialkylamines; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Amines; Tetrahydroisoquinolines; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 510.198 208 3.465 731119618331963362 731117580281839974 960 +1 C13H10O5 [M + H]+ C13H11O5+ Shikimates and Phenylpropanoids 0.756 Flavonoids 0.828 Acyl phloroglucinols 0.550 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbonyl compounds 0.945 Ketones 0.939 Aryl-phenylketones 0.518 Organic compounds; Ketones; Phenols; Phenylpropanoids and polyketides; Organic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Phloroglucinols and derivatives; Benzenetriols and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Acylphloroglucinols and derivatives; Aryl ketones; Vinylogous acids; Organic oxides; Hydrocarbon derivatives; Phenylketones; Aryl-phenylketones; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 247.060 208 3.468 731119644433117376 731117580361531758 962 +1 C17H20N2O9 [M + H]+ C17H21N2O9+ Alkaloids 0.431 Tyrosine alkaloids 0.297 Phenylethylamines 0.108 Benzenoids 0.972 Benzene and substituted derivatives 0.868 Phenoxy compounds 0.522 Phenoxy compounds 0.522 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acids; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 397.125 208 3.468 731119660639908170 731117580323783018 961 +1 C16H15NO6S [M + H]+ C16H16NO6S+ Amino acids and Peptides 0.879 Small peptides 0.113 Aminoacids 0.099 Phenylpropanoids and polyketides 0.647 Phenylpropanoic acids 0.686 Phenylpropanoic acids 0.686 Organic compounds; Phenols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Organic sulfuric acids and derivatives; Monocarboxylic acids and derivatives; Sulfuric acid monoesters; Carboxylic acids; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Phenylpropanoic acids; Phenylsulfates; Sulfuric acid esters; Organic oxides; Hydrocarbon derivatives; Arylsulfates; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 350.070 208 3.470 731119634513588262 731117580399280498 963 +1 C19H27NO14 [M + H]+ C19H28NO14+ Amino acids and Peptides 0.647 Amino acid glycosides 0.960 Cyanogenic glycosides 0.965 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.987 Disaccharides 0.553 Disaccharides 0.553 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Benzoic acid esters; Monosaccharides; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; p-Hydroxybenzoic acid esters; p-Hydroxybenzoic acid alkyl esters; Organic nitrogen compounds; Chemical entities 494.151 208 3.471 731119637747396719 731117580437029238 964 +1 C19H19N3O5 [M + H]+ C19H20N3O5+ Alkaloids 0.923 Tyrosine alkaloids 0.547 Isoquinoline alkaloids 0.153 Organic acids and derivatives 0.954 Carboxylic acids and derivatives 0.892 Amino acids, peptides, and analogues 0.704 Amino acids and derivatives 0.701 Alpha amino acids and derivatives 0.673 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Tetrahydroisoquinolines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 370.141 209 3.475 731119629350400016 731117580478972282 965 +1 C12H13NO7 [M + H]+ C12H14NO7+ Amino acids and Peptides 0.794 Small peptides 0.083 Cyanogenic glycosides 0.116 Benzenoids 0.516 Benzene and substituted derivatives 0.547 Benzene and substituted derivatives 0.547 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 284.077 209 3.476 731119613177163712 731117580525109630 966 +1 C21H32O10 [M + Na]+ C21H32NaO10+ Terpenoids 0.986 Apocarotenoids 0.862 Megastigmanes 0.826 Lipids and lipid-like molecules 0.790 Prenol lipids 0.709 Terpene glycosides 0.642 Terpene glycosides 0.642 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Sesquiterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 467.189 209 3.478 731119631598546971 731117580562858370 967 +1 C15H20O4 [M + H]+ C15H21O4+ Terpenoids 0.983 Sesquiterpenoids 0.878 Eremophilane sesquiterpenoids 0.451 Lipids and lipid-like molecules 0.672 Prenol lipids 0.533 Sesquiterpenoids 0.629 Sesquiterpenoids 0.629 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Monocarboxylic acids and derivatives; Sesquiterpenoids; Carbonyl compounds; Cyclic ketones; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 265.144 209 3.478 731119637265051743 731117580608995718 968 +2 C14H18N10O4 [M + H]+ C14H19N10O4+ Alkaloids 0.254 Nucleosides 0.448 Purine alkaloids 0.248 Organic acids and derivatives 0.734 Carboxylic acids and derivatives 0.561 Amino acids, peptides, and analogues 0.515 Amino acids and derivatives 0.513 Amino acids and derivatives 0.513 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Azoles; Oxadiazoles; Furazans; Benzene and substituted derivatives; Benzenoids; Amines; Primary amines; Imidolactams; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 391.158 209 3.479 731119616616493004 731117580655133066 969 +1 C18H31N5O6 [M + H]+ C18H32N5O6+ Amino acids and Peptides 0.779 Oligopeptides 0.419 Linear peptides 0.229 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.983 Amino acids, peptides, and analogues 0.749 Amino acids and derivatives 0.732 Alpha amino acids and derivatives 0.525 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Hydroxamic acids; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Primary carboxylic acid amides; Secondary carboxylic acid amides; Carbonyl compounds; Acetohydroxamic acids; Fatty Acyls; Acetamides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 414.234 209 3.479 731119640213647507 731117580692881806 970 +1 C21H32O10 [M + H3N + H]+ C21H36NO10+ Terpenoids 0.983 Apocarotenoids 0.934 Megastigmanes 0.697 Lipids and lipid-like molecules 0.813 Prenol lipids 0.717 Sesquiterpenoids 0.780 Abscisic acids and derivatives 0.887 Abscisic acids and derivatives 0.887 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Monocarboxylic acids and derivatives; Cyclic alcohols and derivatives; Hexoses; Monosaccharides; Sesquiterpenoids; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Abscisic acids and derivatives; Polyols; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 462.234 209 3.481 731119651093672195 731117580734824850 971 +1 C15H18O3 [M + H]+ C15H19O3+ Terpenoids 0.994 Sesquiterpenoids 0.977 Eudesmane sesquiterpenoids 0.308 Lipids and lipid-like molecules 0.643 Prenol lipids 0.675 Terpene lactones 0.605 Sesquiterpene lactones 0.719 Sesquiterpene lactones 0.719 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Ketones; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Gamma butyrolactones; Terpene lactones; Sesquiterpene lactones; Sesquiterpenoids; Carbonyl compounds; Tetrahydrofurans; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 247.133 209 3.481 731119624589864952 731117580776767894 972 +1 C21H32O10 [M - H2O + H]+ C21H31O9+ Terpenoids 0.975 Apocarotenoids 0.856 Megastigmanes 0.462 Lipids and lipid-like molecules 0.872 Prenol lipids 0.727 Sesquiterpenoids 0.787 Abscisic acids and derivatives 0.849 Abscisic acids and derivatives 0.849 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Cyclic alcohols and derivatives; Hexoses; Monosaccharides; Sesquiterpenoids; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Abscisic acids and derivatives; Polyols; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 427.197 209 3.482 731119641337721002 731117580814516634 973 +2 C18H22N6 [M + H]+ C18H23N6+ Alkaloids 0.970 Tryptophan alkaloids 0.180 Purine alkaloids 0.065 Benzenoids 0.879 Benzenoids 0.879 Organic compounds; Organoheterocyclic compounds; Organonitrogen compounds; Azoles; Diazines; Trialkylamines; Benzenoids; Amines; Tertiary amines; Imidolactams; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic nitrogen compounds; Chemical entities 323.197 209 3.491 731119650741350648 731117580894208418 975 +1 C14H22FNO10 [M + K]+ C14H22FKNO10+ Carbohydrates 0.989 Aminosugars and aminoglycosides 0.700 Aminosugars 0.476 Organic oxygen compounds 1.000 Organooxygen compounds 0.998 Carbohydrates and carbohydrate conjugates 0.933 Glycosyl compounds 0.641 Glycosyl compounds 0.641 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Alkyl fluorides; Carboxylic acid derivatives; Organofluorides; Monosaccharides; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; Polyols; Alkyl halides; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 422.088 210 3.496 731119762397918437 731117580931957158 976 +1 C20H37N5O7 [M + H]+ C20H38N5O7+ Amino acids and Peptides 0.412 Oligopeptides 0.405 Linear peptides 0.058 Organic oxygen compounds 1.000 Organooxygen compounds 0.998 Ethers 0.756 Dialkyl ethers 0.755 Dialkyl ethers 0.755 Organic compounds; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Monoalkylamines; Dialkyl ethers; Amines; Primary amines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 460.276 210 3.496 731119656235888936 731117580973900202 977 +1 C31H37NO11 [M + K]+ C31H37KNO11+ Polyketides 0.230 Tyrosine alkaloids 0.375 Depsides and depsidones 0.185 Phenylpropanoids and polyketides 0.559 Cinnamic acids and derivatives 0.650 Hydroxycinnamic acids and derivatives 0.508 Coumaric acids and derivatives 0.503 Coumaric acids and derivatives 0.503 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 638.203 210 3.498 731120366700658590 731117581011648942 978 +1 C16H14N2O4 [M + H]+ C16H15N2O4+ Alkaloids 0.791 Anthranilic acid alkaloids 0.541 Naphthoquinones 0.400 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbonyl compounds 0.827 Ketones 0.825 Aryl ketones 0.821 Organic compounds; Organoheterocyclic compounds; Ketones; Phenols; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzenoids; Amines; Secondary amines; Aryl ketones; Vinylogous amides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 299.103 210 3.504 731119662250520928 731117581049397682 979 +1 C18H19NO3 [M + H]+ C18H20NO3+ Alkaloids 0.995 Tyrosine alkaloids 0.999 Isoquinoline alkaloids 0.950 Organoheterocyclic compounds 0.936 Isoquinolines and derivatives 0.672 Benzylisoquinolines 0.857 Benzylisoquinolines 0.857 Organic compounds; Organoheterocyclic compounds; Benzylisoquinolines; Phenols; Ethers; Organonitrogen compounds; Organooxygen compounds; Dialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Secondary amines; Isoquinolines and derivatives; Tetrahydroisoquinolines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 298.144 210 3.508 731119643850109109 731117581091340726 980 +1 C24H33NO13 [M + H]+ C24H34NO13+ Alkaloids 0.246 Tyrosine alkaloids 0.828 Cyanogenic glycosides 0.629 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.928 Monosaccharides 0.901 Hexoses 0.647 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 544.203 211 3.510 731119683888935408 731117581129089466 981 +1 C11H18O9 [M + H]+ C11H19O9+ Carbohydrates 0.433 Saccharides 0.714 Disaccharides 0.599 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.992 Disaccharides 0.593 Disaccharides 0.593 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 295.103 211 3.514 731119662216966485 731117581171032510 982 +3 C18H28O8 [M + H]+ C18H29O8+ Fatty acids 0.538 Fatty acyl glycosides 0.706 Fatty acyl glycosides of mono- and disaccharides 0.342 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.767 Glycosyl compounds 0.583 O-glycosyl compounds 0.677 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 373.184 211 3.517 731119646605766861 731117581208781250 983 +1 C18H37NO8 [M + H]+ C18H38NO8+ Fatty acids 0.917 Fatty acyl glycosides 0.594 Cyanogenic glycosides 0.150 Organic acids and derivatives 0.806 Carboxylic acids and derivatives 0.826 Amino acids, peptides, and analogues 0.444 Amino acids and derivatives 0.446 Amino acids 0.561 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hydroxy fatty acids; Monoalkylamines; Carboxylic acids; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Amines; Primary amines; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 396.260 211 3.518 731119664880349559 731117581246529990 984 +1 C19H23NO4 [M + H]+ C19H24NO4+ Alkaloids 0.986 Tyrosine alkaloids 1.000 Isoquinoline alkaloids 0.862 Organoheterocyclic compounds 0.694 Isoquinolines and derivatives 0.808 Benzylisoquinolines 0.841 Benzylisoquinolines 0.841 Organic compounds; Organoheterocyclic compounds; Benzylisoquinolines; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Isoquinolines and derivatives; Tetrahydroisoquinolines; Aralkylamines; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 330.171 211 3.522 731119750171522211 731117581284278730 985 +1 C15H23NO8 [M + H]+ C15H24NO8+ Amino acids and Peptides 0.876 Amino acid glycosides 0.946 Cyanogenic glycosides 0.976 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 1.000 Glycosyl compounds 0.996 Cyanogenic glycosides 0.534 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Cyanogenic glycosides; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 346.150 212 3.532 731119654423949597 731117581326221774 986 +2 C26H29N5O3 [M + H]+ C26H30N5O3+ Alkaloids 0.729 Pseudoalkaloids (transamidation) 0.150 Imidazole alkaloids 0.054 Benzenoids 0.988 Phenol ethers 0.707 Phenol ethers 0.707 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organonitrogen compounds; Organooxygen compounds; Azoles; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 460.234 212 3.535 731119675244474810 731117581363970514 987 +1 C11H20N2O5 [M + H]+ C11H21N2O5+ Amino acids and Peptides 0.995 Small peptides 0.999 Dipeptides 0.949 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 1.000 Peptides 0.827 Gamma-glutamyl amino acids 0.925 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Branched fatty acids; Dicarboxylic acids and derivatives; Amino acids and derivatives; Peptides; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; N-acyl-alpha amino acids; Alpha amino acids; Amines; Primary amines; Gamma-glutamyl amino acids; Methyl-branched fatty acids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Glutamine and derivatives; Leucine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Dipeptides; Chemical entities 261.145 212 3.538 731119648002470113 731117581401719254 988 +1 C20H33NO12 [M + H]+ C20H34NO12+ Amino acids and Peptides 0.623 Amino acid glycosides 0.856 Cyanogenic glycosides 0.890 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.996 Glycosyl compounds 0.984 Cyanogenic glycosides 0.791 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Cyanogenic glycosides; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 480.208 212 3.538 731120379510063056 731117581443662298 989 +1 C19H23NO3 [M + H]+ C19H24NO3+ Alkaloids 0.999 Tyrosine alkaloids 1.000 Isoquinoline alkaloids 0.991 Organoheterocyclic compounds 0.974 Isoquinolines and derivatives 0.987 Benzylisoquinolines 0.995 Benzylisoquinolines 0.995 Organic compounds; Organoheterocyclic compounds; Benzylisoquinolines; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Isoquinolines and derivatives; Tetrahydroisoquinolines; Aralkylamines; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 314.176 212 3.539 731119759147332826 731117581481411038 990 +1 C28H36N2O9 [M + H]+ C28H37N2O9+ Alkaloids 0.937 Tyrosine alkaloids 0.771 Terpenoid tetrahydroisoquinoline alkaloids 0.420 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.987 Monosaccharides 0.978 Hexoses 0.804 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Ethers; Organic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Dialkylamines; Polyols; Benzenoids; Amines; Secondary amines; Tetrahydroisoquinolines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 545.250 212 3.540 731119677668782543 731117581519159778 991 +1 C13H10O5 [M + H]+ C13H11O5+ Shikimates and Phenylpropanoids 0.588 Phloroglucinols 0.718 Acyl phloroglucinols 0.665 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbonyl compounds 0.933 Ketones 0.934 Aryl-phenylketones 0.524 Organic compounds; Ketones; Phenols; Phenylpropanoids and polyketides; Organic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Phloroglucinols and derivatives; Benzenetriols and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Acylphloroglucinols and derivatives; Aryl ketones; Aryl alkyl ketones; Vinylogous acids; Organic oxides; Hydrocarbon derivatives; Phenylketones; Aryl-phenylketones; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 247.060 213 3.544 731119664788074859 731117581561102822 992 +1 C16H18N2O4 [M + H]+ C16H19N2O4+ Alkaloids 0.468 Coumarins 0.258 Simple coumarins 0.030 Benzenoids 0.995 Phenol ethers 0.510 Phenol ethers 0.510 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; Primary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 303.135 213 3.545 731119654130348306 731117581598851562 993 +1 C19H20O10 [M + H]+ C19H21O10+ Shikimates and Phenylpropanoids 0.545 Phloroglucinols 0.917 Acyl phloroglucinols 0.953 Phenylpropanoids and polyketides 0.824 Flavonoids 0.652 Flavonoid glycosides 0.591 Flavonoid glycosides 0.591 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Ketones; Alcohols and polyols; Phenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Benzoyl derivatives; Organooxygen compounds; Flavonoids; Flavonoid glycosides; Dialkyl ethers; Hexoses; Monosaccharides; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; C-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Aryl ketones; Aryl alkyl ketones; Vinylogous acids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Phenylketones; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 409.114 213 3.547 731119690058756683 731117581636600302 994 +1 C15H31NO10 [M + H]+ C15H32NO10+ Amino acids and Peptides 0.968 Amino acid glycosides 0.996 Cyanogenic glycosides 0.996 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.999 Glycosyl compounds 0.990 Cyanogenic glycosides 0.919 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 386.203 213 3.550 731119657624203584 731117581678543346 995 +1 C19H15NO6S2 [M + K]+ C19H15KNO6S2+ Shikimates and Phenylpropanoids 0.753 Coumarins 0.509 Simple coumarins 0.753 Benzenoids 0.980 Benzene and substituted derivatives 0.683 Benzene and substituted derivatives 0.683 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organosulfonic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Monocarboxylic acids and derivatives; Sulfonyls; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 455.999 213 3.550 731119718743601999 731117581720486390 996 +1 C16H10N4O6S2 [M + H]+ C16H11N4O6S2+ Shikimates and Phenylpropanoids 0.638 Coumarins 0.457 Simple coumarins 0.439 Benzenoids 0.989 Benzene and substituted derivatives 0.688 Benzene and substituted derivatives 0.688 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 419.010 214 3.559 731119665643712899 731117581762429434 997 +1 C19H31NO11 [M + H]+ C19H32NO11+ Shikimates and Phenylpropanoids 0.946 Phenylethanoids (C6-C2) 0.983 Phenylethanoids 0.982 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.999 Disaccharides 0.992 Disaccharides 0.992 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Tyrosols and derivatives; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Oxolanes; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 450.198 214 3.559 731119684258034173 731117581808566782 998 +1 C15H18O11 [M + H]+ C15H19O11+ Shikimates and Phenylpropanoids 0.802 Phenolic acids (C6-C1) 0.043 Anthocyanidins 0.020 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.987 Glycosyl compounds 0.761 O-glycosyl compounds 0.745 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Alcohols and polyols; 1,3-dicarbonyl compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Pyranones and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 375.093 214 3.560 731119678004326874 731117581896647174 1000 +1 C20H23NO4 [M]+ C20H24NO4+ Alkaloids 0.979 Tyrosine alkaloids 0.998 Morphinan alkaloids 0.341 Alkaloids and derivatives 0.360 6,6a-secoaporphines 0.565 6,6a-secoaporphines 0.565 Organic compounds; Naphthalenes; Phenanthrenes and derivatives; Ketones; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tertiary amines; 6,6a-secoaporphines; Aralkylamines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 342.171 214 3.563 731119686598455847 731117581980533262 1002 +1 C19H28O11 [M + Na]+ C19H28NaO11+ Shikimates and Phenylpropanoids 0.962 Phenylethanoids (C6-C2) 0.877 Phenylethanoids 0.876 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.999 Disaccharides 0.979 Disaccharides 0.979 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Oxolanes; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 455.153 214 3.564 731119696085971578 731117582022476306 1003 +1 C14H18N6O3 [M + H]+ C14H19N6O3+ Amino acids and Peptides 0.822 Small peptides 0.900 Dipeptides 0.262 Organic acids and derivatives 0.996 Carboxylic acids and derivatives 0.989 Amino acids, peptides, and analogues 0.964 Amino acids and derivatives 0.962 N-acyl-alpha amino acids and derivatives 0.527 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Benzoic acids and derivatives; Benzamides; Hippuric acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Aminobenzoic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Guanidines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Guanidinobenzoic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Carboximidamides; Organic 1,3-dipolar compounds; Propargyl-type 1,3-dipolar organic compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 319.152 214 3.567 731119684572606988 731117582064419350 1004 +1 C15H16O10 [M - H2O + H]+ C15H15O9+ Shikimates and Phenylpropanoids 0.977 Phenylpropanoids (C6-C3) 0.994 Cinnamic acids and derivatives 0.996 Phenylpropanoids and polyketides 0.984 Cinnamic acids and derivatives 0.993 Hydroxycinnamic acids and derivatives 0.983 Hydroxycinnamic acid esters 0.989 Coumaric acid esters 0.982 Organic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alcohols and polyols; Phenols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Coumaric acid esters; Hydroxy acids and derivatives; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Monosaccharides; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Hydroxycinnamic acid esters; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 339.071 214 3.572 731119666868449677 731117582144111134 1006 +1 C36H37NO14 [M + Na]+ C36H37NNaO14+ Shikimates and Phenylpropanoids 0.946 Flavonoids 0.870 Proanthocyanins 0.695 Phenylpropanoids and polyketides 0.960 Flavonoids 0.983 Biflavonoids and polyflavonoids 0.751 Biflavonoids and polyflavonoids 0.751 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Catechols; Tannins; Ethers; Phenylpropanoids and polyketides; Organonitrogen compounds; Organooxygen compounds; Flavonoids; Flavans; Proanthocyanidins; Benzenediols; Catechins; Biflavonoids and polyflavonoids; Secondary alcohols; Benzene and substituted derivatives; Polyols; Benzenoids; 3-hydroxyflavonoids; 3'-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; Flavan-3-ols; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; B-type proanthocyanidins; Chemical entities 730.214 214 3.573 731119981650967255 731117582181859874 1007 +1 C15H16O10 [M + Na]+ C15H16NaO10+ Shikimates and Phenylpropanoids 0.946 Phenylpropanoids (C6-C3) 0.993 Cinnamic acids and derivatives 0.995 Phenylpropanoids and polyketides 0.993 Cinnamic acids and derivatives 0.997 Hydroxycinnamic acids and derivatives 0.993 Hydroxycinnamic acid esters 0.994 Coumaric acid esters 0.994 Organic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alcohols and polyols; Phenols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Coumaric acid esters; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Alpha hydroxy acids and derivatives; Hydroxycinnamic acids and derivatives; Monosaccharides; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Hydroxycinnamic acid esters; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 379.064 214 3.574 731119685969310231 731117582219608614 1008 +1 C15H16O10 [M + H]+ C15H17O10+ Shikimates and Phenylpropanoids 0.964 Phenylpropanoids (C6-C3) 0.987 Cinnamic acids and derivatives 0.992 Phenylpropanoids and polyketides 0.959 Cinnamic acids and derivatives 0.980 Hydroxycinnamic acids and derivatives 0.955 Hydroxycinnamic acid esters 0.966 Coumaric acid esters 0.947 Organic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alcohols and polyols; Phenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Coumaric acid esters; Hydroxy acids and derivatives; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Monosaccharides; Secondary alcohols; Carbonyl compounds; Oxanes; Benzene and substituted derivatives; Polyols; Benzenoids; Hydroxycinnamic acid esters; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 357.082 214 3.575 731119713664299811 731117582257357354 1009 +1 C13H11NO7S [M + H]+ C13H12NO7S+ Shikimates and Phenylpropanoids 0.404 Coumarins 0.294 Simple coumarins 0.202 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.993 Amino acids, peptides, and analogues 0.951 Amino acids and derivatives 0.951 N-acyl-alpha amino acids and derivatives 0.549 Organic compounds; Organosulfur compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Thioethers; Carboxylic acids; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Sulfenyl compounds; Organic oxides; Hydrocarbon derivatives; Cysteine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 326.034 215 3.577 731119673759691171 731117582337049138 1011 +1 C16H30O9 [M + H]+ C16H31O9+ Fatty acids 0.598 Fatty acyl glycosides 0.808 Fatty acyl glycosides of mono- and disaccharides 0.808 Lipids and lipid-like molecules 0.902 Fatty Acyls 0.856 Fatty acyl glycosides 0.653 Alkyl glycosides 0.550 Alkyl glycosides 0.550 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Polyols; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 367.197 215 3.577 731119717565002564 731117582374797878 1012 +1 C13H18F3N3O2 [M + H]+ C13H19F3N3O2+ Alkaloids 0.730 Guanidine alkaloids 0.074 Imidazole alkaloids 0.032 Organoheterocyclic compounds 0.971 Diazines 0.710 Pyrimidines and pyrimidine derivatives 0.779 Pyrimidines and pyrimidine derivatives 0.779 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Alkyl fluorides; Monocarboxylic acids and derivatives; Carboxylic acids; Diazines; Organofluorides; Carbonyl compounds; Amines; Alkyl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 306.142 215 3.581 731119705485406887 731117582450295358 1014 +1 C22H24N4O8 [M + H]+ C22H25N4O8+ Amino acids and Peptides 0.668 Oligopeptides 0.280 Cyclic peptides 0.188 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.992 Amino acids, peptides, and analogues 0.915 Peptides 0.515 Peptides 0.515 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenols; Phenethylamines; Amphetamines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Peptides; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Primary amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Tyrosine and derivatives; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 473.167 215 3.582 731119828344960682 731117582492238402 1015 +1 C30H41N3O10 [M + Na]+ C30H41N3NaO10+ Amino acids and Peptides 0.762 Amino acid glycosides 0.725 Cyanogenic glycosides 0.855 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.988 Disaccharides 0.574 Disaccharides 0.574 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Carboxylic acid derivatives; Carboxylic acid esters; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 626.267 215 3.584 731119855083648885 731117582534181446 1016 +1 C14H20N2O3 [M + H]+ C14H21N2O3+ Alkaloids 0.975 Ornithine alkaloids 0.996 Polyamines 0.998 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.997 Amino acids, peptides, and analogues 0.584 Amino acids and derivatives 0.582 Amino acids and derivatives 0.582 Organic compounds; Amino acids, peptides, and analogues; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monoalkylamines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Primary amines; Cinnamic acid amides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 265.155 215 3.584 731119686313243170 731117582571930186 1017 +1 C15H19NO10 [M + H]+ C15H20NO10+ Amino acids and Peptides 0.539 Phenylpropanoids (C6-C3) 0.826 Cinnamic acids and derivatives 0.352 Organic acids and derivatives 0.994 Carboxylic acids and derivatives 0.985 Amino acids, peptides, and analogues 0.582 Amino acids and derivatives 0.580 N-acyl-alpha amino acids and derivatives 0.540 Organic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Styrenes; Coumaric acids and derivatives; Alpha amino acids and derivatives; Alcohols and polyols; Phenols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Hydroxycinnamic acids and derivatives; Monosaccharides; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Cinnamic acid amides; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 374.109 215 3.591 731119731968242729 731117582613873230 1018 +1 C27H41NO9 [M + H]+ C27H42NO9+ Alkaloids 0.987 Pseudoalkaloids (transamidation) 0.656 Terpenoid tetrahydroisoquinoline alkaloids 0.477 Lipids and lipid-like molecules 0.459 Prenol lipids 0.371 Terpene glycosides 0.759 Terpene glycosides 0.759 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 524.286 216 3.603 731119706101969586 731117582651621970 1019 +1 C13H16O8 [M + Na]+ C13H16NaO8+ Shikimates and Phenylpropanoids 0.407 Phenolic acids (C6-C1) 0.591 Simple phenolic acids 0.732 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.997 Glycosyl compounds 0.944 Phenolic glycosides 0.802 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Primary alcohols; Benzoyl derivatives; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; Phenoxy compounds; Chemical entities 323.074 216 3.606 731119869600135205 731117582689370710 1020 +1 C12H13NO7S [M + K]+ C12H13KNO7S+ Amino acids and Peptides 0.876 β-lactams 0.803 Cephalosporins 0.165 Organic acids and derivatives 0.969 Carboxylic acids and derivatives 0.925 Amino acids, peptides, and analogues 0.505 Amino acids and derivatives 0.501 Amino acids and derivatives 0.501 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acids; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 354.004 216 3.606 731119747160011917 731117582731313754 1021 +1 C15H25NO8 [M + H]+ C15H26NO8+ Amino acids and Peptides 0.734 Amino acid glycosides 0.924 Cyanogenic glycosides 0.942 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.996 Glycosyl compounds 0.972 Phenolic glycosides 0.536 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Amines; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 348.166 217 3.608 731119720408740709 731117582769062494 1022 +1 C15H20N2O5 [M + H]+ C15H21N2O5+ Alkaloids 0.897 Ornithine alkaloids 0.991 Polyamines 0.999 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.997 Amino acids, peptides, and analogues 0.758 Amino acids and derivatives 0.753 Amino acids and derivatives 0.753 Organic compounds; Amino acids, peptides, and analogues; Styrenes; Phenols; Catechols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monoalkylamines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Benzenediols; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Primary amines; Cinnamic acid amides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 309.145 217 3.609 731119708551443155 731117582811005538 1023 +1 C15H33NO8 [M + H]+ C15H34NO8+ Fatty acids 0.632 Glycerolipids 0.048 Methoxy fatty acids 0.027 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 1.000 Dialkyl ethers 1.000 Dialkyl ethers 1.000 Organic compounds; Ethers; Organonitrogen compounds; Organooxygen compounds; Monoalkylamines; Dialkyl ethers; Amines; Primary amines; Hydrocarbon derivatives; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 356.228 217 3.614 731119690901811810 731117582852948582 1024 +1 C20H31NO13 [M + H]+ C20H32NO13+ Amino acids and Peptides 0.990 Amino acid glycosides 0.999 Cyanogenic glycosides 0.999 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.993 Glycosyl compounds 0.962 Cyanogenic glycosides 0.864 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 494.188 217 3.615 731119764037891313 731117582894891626 1025 +1 C12H15NO2 [M + H]+ C12H16NO2+ Alkaloids 1.000 Tyrosine alkaloids 0.964 Isoquinoline alkaloids 0.473 Organoheterocyclic compounds 0.993 Dihydroisoquinolines 0.947 Dihydroisoquinolines 0.947 Organic compounds; Organoheterocyclic compounds; Imines; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Ketimines; Phenol ethers; Benzenoids; Tetrahydroisoquinolines; Dihydroisoquinolines; Organic 1,3-dipolar compounds; Propargyl-type 1,3-dipolar organic compounds; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 206.118 217 3.623 731119720995943281 731117582928446062 1026 +1 C18H21NO3 [M + H]+ C18H22NO3+ Alkaloids 0.999 Tyrosine alkaloids 1.000 Isoquinoline alkaloids 0.987 Organoheterocyclic compounds 0.990 Isoquinolines and derivatives 0.975 Benzylisoquinolines 0.992 Benzylisoquinolines 0.992 Organic compounds; Organoheterocyclic compounds; Benzylisoquinolines; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Isoquinolines and derivatives; Tetrahydroisoquinolines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 300.160 217 3.623 731119734614848576 731117582970389106 1027 +1 C18H19NO3 [M + H]+ C18H20NO3+ Alkaloids 0.913 Tyrosine alkaloids 0.722 Isoquinoline alkaloids 0.175 Organic nitrogen compounds 1.000 Organonitrogen compounds 1.000 Amines 0.976 Aralkylamines 0.755 Aralkylamines 0.755 Organic compounds; Organoheterocyclic compounds; Ethers; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 298.144 217 3.624 731119765371680024 731117583012332150 1028 +1 C15H22N4O3 [M + H]+ C15H23N4O3+ Alkaloids 0.952 Ornithine alkaloids 0.999 Polyamines 1.000 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.995 Amino acids, peptides, and analogues 0.890 Amino acids and derivatives 0.887 Amino acids and derivatives 0.887 Organic compounds; Amino acids, peptides, and analogues; Styrenes; Phenols; Catechols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monoalkylamines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Benzenediols; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Primary amines; Cinnamic acid amides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 307.177 217 3.624 731119710694732521 731117583050080890 1029 +1 C15H20N4O3 [M + H]+ C15H21N4O3+ Alkaloids 0.588 Ornithine alkaloids 0.227 Dipeptides 0.122 Organic acids and derivatives 0.934 Carboxylic acids and derivatives 0.837 Amino acids, peptides, and analogues 0.641 Amino acids and derivatives 0.635 Alpha amino acids and derivatives 0.576 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Guanidines; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Primary amines; Carboximidamides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 305.161 218 3.626 731119752998483129 731117583087829630 1030 +1 C18H24O12 [M + H]+ C18H25O12+ Shikimates and Phenylpropanoids 0.390 Coumarins 0.155 Simple coumarins 0.080 Lipids and lipid-like molecules 0.983 Saccharolipids 0.982 Saccharolipids 0.982 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Pyrans; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Pyranones and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyclic ketones; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 433.135 218 3.626 731119755955467471 731117583129772674 1031 +1 C20H23NO7 [M + H]+ C20H24NO7+ Alkaloids 0.979 Tyrosine alkaloids 0.990 Isoquinoline alkaloids 0.419 Organic acids and derivatives 0.938 Carboxylic acids and derivatives 0.932 Amino acids, peptides, and analogues 0.780 Amino acids and derivatives 0.781 Amino acids and derivatives 0.781 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Lactones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzofurans; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Benzofuranones; Carbonyl compounds; Phthalides; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tertiary amines; Isobenzofuranones; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Isocoumarans; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 390.156 218 3.630 731119897387399350 731117583209464458 1033 +1 C15H22O5 [M + H]+ C15H23O5+ Terpenoids 0.989 Sesquiterpenoids 0.985 Arteminisin 0.385 Lipids and lipid-like molecules 0.787 Prenol lipids 0.805 Terpene lactones 0.677 Terpene lactones 0.677 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Alcohols and polyols; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Terpene lactones; Cyclic alcohols and derivatives; Sesquiterpenoids; Secondary alcohols; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 283.155 218 3.632 731119729506186226 731117583251407502 1034 +1 C21H32O10 [M + H]+ C21H33O10+ Terpenoids 0.972 Sesquiterpenoids 0.812 Guaiane sesquiterpenoids 0.457 Lipids and lipid-like molecules 0.861 Prenol lipids 0.760 Terpene glycosides 0.671 Terpene glycosides 0.671 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Cyclic alcohols and derivatives; Hexoses; Monosaccharides; Sesquiterpene lactones; Sesquiterpenoids; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 445.208 218 3.633 731119744467268737 731117583289156242 1035 +1 C27H30O15 [M + H]+ C27H31O15+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.993 Flavones 0.996 Phenylpropanoids and polyketides 0.996 Flavonoids 0.909 Flavonoid glycosides 0.938 Flavonoid C-glycosides 0.944 Flavonoid 8-C-glycosides 0.897 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Monosaccharides; Flavones; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid 8-C-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 595.167 218 3.634 731120039503002532 731117583335293590 1036 +2 C26H29N5O5 [M + H]+ C26H30N5O5+ Alkaloids 0.886 Tryptophan alkaloids 0.148 Isoquinoline alkaloids 0.055 Benzenoids 0.995 Benzene and substituted derivatives 0.871 Methoxybenzenes 0.775 Dimethoxybenzenes 0.536 Dimethoxybenzenes 0.536 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Pyridines and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Aminopyrimidines and derivatives; Diazines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Imidolactams; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 492.224 218 3.636 731119749575931032 731117583373042330 1037 +1 C19H26N2O8S [M + H]+ C19H27N2O8S+ Amino acids and Peptides 0.981 β-lactams 0.998 Cephalosporins 0.474 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.983 Amino acids and derivatives 0.982 N-acyl-alpha amino acids and derivatives 0.532 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Thiazines; Azetidines; Lactams; Beta lactams; Cephems; Cephalosporins; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Thioethers; Carboxylic acids; 1,3-thiazines; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Thiohemiaminal derivatives; Carbonyl compounds; Amines; Dialkylthioethers; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 443.149 218 3.637 731119780907382142 731117583410791070 1038 +1 C18H26N2O5 [M + H]+ C18H27N2O5+ Amino acids and Peptides 0.656 Phenylpropanoids (C6-C3) 0.635 Polyamines 0.321 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.791 Amino acids and derivatives 0.788 Alpha amino acids and derivatives 0.827 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Styrenes; Alpha amino acids and derivatives; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Hydroxy fatty acids; Amino acids and derivatives; Monoalkylamines; Carboxylic acid amides; Cinnamic acids and derivatives; Amino fatty acids; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Medium-chain fatty acids; Fatty Acyls; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 351.192 218 3.637 731119719817343834 731117583461122722 1039 +1 C27H37N5O7 [M + H]+ C27H38N5O7+ Amino acids and Peptides 0.928 Oligopeptides 0.993 Cyclic peptides 0.599 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.997 Peptides 0.807 Oligopeptides 0.631 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Lactones; Alpha amino acids and derivatives; Macrolactams; Ketones; Lactams; Pyrrolidines; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Pyrrolidinecarboxamides; Benzene and substituted derivatives; Alpha amino acid amides; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Valine and derivatives; Proline and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Oligopeptides; Chemical entities 544.278 218 3.638 731120010092542804 731117583498871462 1040 +1 C27H32O16 [M + H]+ C27H33O16+ Polyketides 0.650 Flavonoids 0.701 Acyl phloroglucinols 0.390 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.994 Glycosyl compounds 0.986 Phenolic glycosides 0.995 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Ketones; Alcohols and polyols; Phenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Benzoyl derivatives; Organooxygen compounds; Phloroglucinols and derivatives; Dialkyl ethers; Benzenetriols and derivatives; Hexoses; Monosaccharides; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; C-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Aryl ketones; Aryl alkyl ketones; Vinylogous acids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Phenylketones; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 613.177 218 3.638 731120352079314704 731117583553397418 1041 +1 C13H24O9 [M + Na]+ C13H24NaO9+ Fatty acids 0.797 Fatty acyl glycosides 0.957 Fatty acyl glycosides of mono- and disaccharides 0.886 Lipids and lipid-like molecules 0.836 Fatty Acyls 0.815 Fatty acyl glycosides 0.614 Fatty acyl glycosides of mono- and disaccharides 0.575 Fatty acyl glycosides of mono- and disaccharides 0.575 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 347.132 218 3.639 731119722568807321 731117583595340462 1042 +1 C16H27N5O5 [M + H]+ C16H28N5O5+ Amino acids and Peptides 0.925 Small peptides 0.689 Purine alkaloids 0.184 Organic acids and derivatives 0.886 Carboxylic acids and derivatives 0.584 Amino acids, peptides, and analogues 0.641 Amino acids and derivatives 0.631 Alpha amino acids and derivatives 0.521 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrimidines and pyrimidine derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Azoles; Diazines; Amines; Primary amines; Tertiary amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 370.208 219 3.642 731119725727118255 731117583675032246 1044 +2 C19H21N5O5 [M + H]+ C19H22N5O5+ Alkaloids 0.229 Oligopeptides 0.052 Purine nucleosides 0.017 Benzenoids 0.981 Phenol ethers 0.643 Anisoles 0.606 Anisoles 0.606 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 400.161 219 3.642 731120087389371487 731117583712780986 1045 +1 C16H18O9 [M + H]+ C16H19O9+ Shikimates and Phenylpropanoids 0.992 Phenylpropanoids (C6-C3) 0.997 Cinnamic acids and derivatives 0.997 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Alcohols and polyols 0.993 Cyclic alcohols and derivatives 0.987 Quinic acids and derivatives 0.982 Organic compounds; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alcohols and polyols; Phenols; Catechols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Hydroxy acids and derivatives; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Benzenediols; Cyclic alcohols and derivatives; Alpha hydroxy acids and derivatives; Hydroxycinnamic acids and derivatives; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Cyclitols and derivatives; Quinic acids and derivatives; Cyclohexanols; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 355.103 219 3.645 731119722833048484 731117583792472770 1047 +1 C16H26O10 [M + H]+ C16H27O10+ Fatty acids 0.755 Fatty acyl glycosides 0.919 Fatty acyl glycosides of mono- and disaccharides 0.830 Lipids and lipid-like molecules 0.964 Saccharolipids 0.868 Saccharolipids 0.868 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Branched fatty acids; Hydroxy fatty acids; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Heterocyclic fatty acids; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Methyl-branched fatty acids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 379.161 219 3.645 731119726578561990 731117583830221510 1048 +1 C28H18O7 [M + K]+ C28H18KO7+ Shikimates and Phenylpropanoids 0.998 Isoflavonoids 0.356 Isoflavones 0.218 Phenylpropanoids and polyketides 0.929 Coumarins and derivatives 0.879 Coumarin glycosides 0.588 Coumarin glycosides 0.588 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lactones; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Coumarins and derivatives; Ethers; Phenylpropanoids and polyketides; Primary alcohols; Organooxygen compounds; Pyranones and derivatives; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Coumarin glycosides; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Isoflavonoids; 7-hydroxycoumarins; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 505.067 219 3.645 731119764675425548 731117583872164554 1049 +3 C20H19N5O5S2 [M + Na]+ C20H19N5NaO5S2+ Alkaloids 0.239 Oligopeptides 0.042 Cyclamides 0.017 Organoheterocyclic compounds 0.999 Benzodioxanes 0.635 Benzo-1,4-dioxanes 0.616 Benzo-1,4-dioxanes 0.616 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Thiadiazoles; Triazoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Thioethers; Dioxins; Para dioxins; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Benzodioxanes; Benzo-1,4-dioxanes; Sulfenyl compounds; Alkylarylthioethers; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Aryl thioethers; Organic nitrogen compounds; Chemical entities 496.073 219 3.645 731119857222743937 731117583918301902 1050 +1 C16H18O9 [M + Na]+ C16H18NaO9+ Shikimates and Phenylpropanoids 0.993 Phenylpropanoids (C6-C3) 0.997 Cinnamic acids and derivatives 0.998 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Alcohols and polyols 0.992 Cyclic alcohols and derivatives 0.987 Quinic acids and derivatives 0.986 Organic compounds; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alcohols and polyols; Phenols; Catechols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Hydroxy acids and derivatives; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Benzenediols; Cyclic alcohols and derivatives; Alpha hydroxy acids and derivatives; Hydroxycinnamic acids and derivatives; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Cyclitols and derivatives; Quinic acids and derivatives; Cyclohexanols; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 377.085 219 3.645 731120091252325493 731117583956050642 1051 +1 C21H25NO10 [M + H]+ C21H26NO10+ Alkaloids 0.809 Tyrosine alkaloids 0.644 Cyanogenic glycosides 0.257 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.991 Monosaccharides 0.976 Hexoses 0.894 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Catechols; Ethers; Organic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Benzenediols; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 452.156 219 3.645 731120012386827104 731117583997993686 1052 +1 C21H25NO10 [M + Na]+ C21H25NNaO10+ Alkaloids 0.736 Amino acid glycosides 0.819 Cyanogenic glycosides 0.816 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.997 Monosaccharides 0.950 Hexoses 0.796 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 474.138 219 3.645 731119737215317067 731117584086074074 1053 +1 C15H15NO5 [M + H]+ C15H16NO5+ Alkaloids 0.883 Anthranilic acid alkaloids 0.342 Anthranillic acid derivatives 0.180 Benzenoids 0.999 Benzene and substituted derivatives 0.989 Benzoic acids and derivatives 0.917 Hydroxybenzoic acid derivatives 0.779 Salicylamides 0.652 Organic compounds; Phenols; Catechols; Benzoic acids and derivatives; Benzamides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Salicylic acid and derivatives; Carboxylic acid derivatives; Hydroxybenzoic acid derivatives; Benzenediols; Secondary carboxylic acid amides; Benzene and substituted derivatives; Benzenoids; Salicylamides; Vinylogous acids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 290.103 219 3.646 731119727841047505 731117584211903198 1055 +1 C27H32O17 [M - H2O + H]+ C27H31O16+ Shikimates and Phenylpropanoids 0.999 Flavonoids 0.999 Anthocyanidins 0.977 Phenylpropanoids and polyketides 0.987 Flavonoids 0.985 Flavonoid glycosides 0.987 Flavonoid O-glycosides 0.987 Anthocyanidin-3-O-glycosides 0.862 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Benzopyrans; Alcohols and polyols; Phenols; Ethers; Phenylpropanoids and polyketides; Primary alcohols; Organooxygen compounds; Flavonoids; Anthocyanidins; Flavonoid glycosides; Anthocyanins; Disaccharides; Flavonoid O-glycosides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 3'-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; Anthocyanidin-3-O-glycosides; Anthocyanidin-5-O-glycosides; 1-benzopyrans; Flavonoid-3-O-glycosides; Organic cations; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 611.162 219 3.647 731119728239506396 731117584258040546 1056 +1 C15H12O7 [M + H]+ C15H13O7+ Shikimates and Phenylpropanoids 0.981 Flavonoids 0.849 Flavandiols (Leucoanthocyanidins) 0.450 Phenylpropanoids and polyketides 0.827 Flavonoids 0.558 Hydroxyflavonoids 0.585 3'-hydroxyflavonoids 0.619 3'-hydroxyflavonoids 0.619 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Flavonoids; Flavans; Benzenediols; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; 3-hydroxyflavonoids; 3'-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 305.066 219 3.647 731119742374311020 731117584299983590 1057 +1 C27H32O17 [M + H]+ C27H33O17+ Shikimates and Phenylpropanoids 0.998 Flavonoids 0.995 Anthocyanidins 0.517 Phenylpropanoids and polyketides 0.982 Flavonoids 0.961 Flavonoid glycosides 0.957 Flavonoid O-glycosides 0.953 Flavonoid-3-O-glycosides 0.816 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Catechols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Benzenediols; Disaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 3'-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid-3-O-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 629.172 219 3.648 731119768370607407 731117584337732330 1058 +1 C21H23NO10 [M + Na]+ C21H23NNaO10+ Amino acids and Peptides 0.358 Amino acid glycosides 0.760 Cyanogenic glycosides 0.710 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.995 Monosaccharides 0.974 Hexoses 0.855 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 472.122 219 3.648 731119813287409220 731117584379675374 1059 +1 C16H16O9 [M + H]+ C16H17O9+ Shikimates and Phenylpropanoids 0.961 Flavonoids 0.457 Simple phenolic acids 0.166 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.714 Glycosyl compounds 0.589 O-glycosyl compounds 0.510 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Alcohols and polyols; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 353.087 219 3.649 731119768718734650 731117584421618418 1060 +1 C15H13NO5 [M + H]+ C15H14NO5+ Alkaloids 0.845 Anthranilic acid alkaloids 0.443 Anthranillic acid derivatives 0.264 Benzenoids 1.000 Benzene and substituted derivatives 0.996 Benzoic acids and derivatives 0.921 Hydroxybenzoic acid derivatives 0.787 Salicylic acid and derivatives 0.696 Organic compounds; Phenols; Catechols; Resorcinols; Benzoic acids and derivatives; Benzamides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Salicylic acid and derivatives; Carboxylic acid derivatives; Hydroxybenzoic acid derivatives; Benzenediols; Secondary carboxylic acid amides; Benzene and substituted derivatives; Benzenoids; Vinylogous acids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 288.087 219 3.649 731119731053884435 731117584505504506 1062 +1 C21H23NO10 [M + H]+ C21H24NO10+ Shikimates and Phenylpropanoids 0.403 Flavonoids 0.306 Cyanogenic glycosides 0.146 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.989 Glycosyl compounds 0.922 Phenolic glycosides 0.804 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Benzoyl derivatives; Organooxygen compounds; Benzenediols; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 450.140 219 3.650 731119895885838496 731117584547447550 1063 +1 C11H14N4O4 [M + Na]+ C11H14N4NaO4+ Alkaloids 0.845 Tyrosine alkaloids 0.058 Phenylethylamines 0.105 Benzenoids 0.998 Benzene and substituted derivatives 0.989 Benzoic acids and derivatives 0.604 Hydroxybenzoic acid derivatives 0.461 Salicylamides 0.634 Organic compounds; Phenols; Catechols; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Salicylic acid and derivatives; Carboxylic acid derivatives; Carboxylic acid hydrazides; Benzenediols; Benzene and substituted derivatives; Benzenoids; Salicylamides; Vinylogous acids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 289.091 219 3.650 731119737362117718 731117584585196290 1064 +1 C13H21NO6 [M + H]+ C13H22NO6+ Amino acids and Peptides 0.953 Amino acid glycosides 0.977 Cyanogenic glycosides 0.984 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.990 Monosaccharides 0.976 Hexoses 0.934 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 288.145 219 3.650 731120020767046542 731117584627139334 1065 +1 C23H30N2O10 [M + H]+ C23H31N2O10+ Alkaloids 0.872 Tyrosine alkaloids 0.306 Pyridine alkaloids 0.192 Organic acids and derivatives 0.965 Carboxylic acids and derivatives 0.936 Amino acids, peptides, and analogues 0.781 Amino acids and derivatives 0.781 Alpha amino acids and derivatives 0.709 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Phenols; Catechols; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Hydroxybenzoic acid derivatives; Benzenediols; Benzoic acid esters; Monosaccharides; Secondary alcohols; Carbonyl compounds; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 495.198 219 3.650 731119824901437054 731117584664888074 1066 +1 C27H32O17 [M + Na]+ C27H32NaO17+ Shikimates and Phenylpropanoids 0.999 Flavonoids 0.997 Flavonols 0.609 Phenylpropanoids and polyketides 0.986 Flavonoids 0.982 Flavonoid glycosides 0.981 Flavonoid O-glycosides 0.975 Flavonoid-3-O-glycosides 0.925 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Disaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid-3-O-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 651.154 219 3.652 731119741388649569 731117584702636814 1067 +2 C18H26O13 [M + Na]+ C18H26NaO13+ Terpenoids 0.989 Monoterpenoids 0.996 Secoiridoid monoterpenoids 0.903 Lipids and lipid-like molecules 0.548 Prenol lipids 0.575 Terpene glycosides 0.623 Iridoid O-glycosides 0.526 Iridoid O-glycosides 0.526 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hexoses; Monosaccharides; Monoterpenoids; Iridoids and derivatives; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Vinylogous esters; Organic oxides; Iridoid O-glycosides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 473.126 219 3.652 731119770618754388 731117584740385554 1068 +1 C21H24N2O9 [M + H]+ C21H25N2O9+ Alkaloids 0.624 Nicotinic acid alkaloids 0.693 Pyridine alkaloids 0.692 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.983 Monosaccharides 0.964 Hexoses 0.806 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyridines and derivatives; Alcohols and polyols; Ethers; Organic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 449.156 220 3.660 731119821625685608 731117584790717206 1069 +1 C21H39NO11 [M + H]+ C21H40NO11+ Amino acids and Peptides 0.972 Amino acid glycosides 0.994 Cyanogenic glycosides 0.995 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.997 Glycosyl compounds 0.979 Cyanogenic glycosides 0.833 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 482.260 220 3.664 731119750997800110 731117584828465946 1070 +1 C19H21NO4 [M + H]+ C19H22NO4+ Alkaloids 0.999 Tyrosine alkaloids 0.999 Isoquinoline alkaloids 0.477 Benzenoids 0.992 Phenanthrenes and derivatives 0.764 Phenanthrenes and derivatives 0.764 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Phenanthrenes and derivatives; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Trialkylamines; Phenol ethers; Naphthols and derivatives; Benzenoids; Amines; Tertiary amines; Tetrahydroisoquinolines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 328.155 220 3.665 731120023392680857 731117584878797598 1071 +1 C19H25NO8 [M + H]+ C19H26NO8+ Amino acids and Peptides 0.974 Amino acid glycosides 0.996 Cyanogenic glycosides 0.997 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.980 Glycosyl compounds 0.912 Cyanogenic glycosides 0.596 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 396.166 220 3.666 731119782790624671 731117584920740642 1072 +1 C19H35NO11 [M + H]+ C19H36NO11+ Amino acids and Peptides 0.990 Amino acid glycosides 0.998 Cyanogenic glycosides 0.999 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.992 Glycosyl compounds 0.962 Cyanogenic glycosides 0.880 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Fatty Acyls; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 454.229 221 3.676 731119754776868037 731117584958489382 1073 +3 C22H31N9O3 [M + Na]+ C22H31N9NaO3+ Alkaloids 0.232 Pseudoalkaloids (transamidation) 0.035 Purine alkaloids 0.061 Organic acids and derivatives 0.704 Carboxylic acids and derivatives 0.689 Amino acids, peptides, and analogues 0.520 Amino acids and derivatives 0.515 Amino acids and derivatives 0.515 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrimidines and pyrimidine derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Aminopyrimidines and derivatives; Diazines; Benzene and substituted derivatives; Benzenoids; Amines; Primary amines; Tertiary amines; Imidolactams; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 492.245 221 3.676 731120096683949186 731117584996238122 1074 +1 C12H24N4O4 [M + K]+ C12H24KN4O4+ Amino acids and Peptides 0.887 Small peptides 0.867 Tripeptides 0.730 Organic acids and derivatives 0.980 Carboxylic acids and derivatives 0.962 Amino acids, peptides, and analogues 0.952 Peptides 0.643 Peptides 0.643 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Alanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 327.143 221 3.676 731119784690644405 731117585038181166 1075 +1 C17H24O12 [M + H]+ C17H25O12+ Terpenoids 0.618 Monoterpenoids 0.793 Secoiridoid monoterpenoids 0.552 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.971 Disaccharides 0.568 Disaccharides 0.568 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Disaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 421.135 221 3.676 731119790210348492 731117585117872950 1077 +1 C17H24O9 [M + Na]+ C17H24NaO9+ Terpenoids 0.937 Monoterpenoids 0.947 Menthane monoterpenoids 0.855 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.995 Glycosyl compounds 0.972 Phenolic glycosides 0.633 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Styrenes; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Phenylpropanoids and polyketides; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Cinnamyl alcohols; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; Phenoxy compounds; Chemical entities 395.132 221 3.676 731119825903875721 731117585075929906 1076 +1 C17H24O9 [M + H3N + H]+ C17H28NO9+ Terpenoids 0.963 Monoterpenoids 0.984 Menthane monoterpenoids 0.930 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.999 Glycosyl compounds 0.994 Phenolic glycosides 0.667 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Styrenes; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Phenylpropanoids and polyketides; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Cinnamyl alcohols; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; Phenoxy compounds; Chemical entities 390.177 221 3.676 731127107177911187 731117585159815994 1078 +1 C20H33NO11 [M + H]+ C20H34NO11+ Shikimates and Phenylpropanoids 0.836 Amino acid glycosides 0.693 Cyanogenic glycosides 0.810 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.998 Glycosyl compounds 0.990 Cyanogenic glycosides 0.677 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Cyanogenic glycosides; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 464.213 221 3.677 731119764331492606 731117585205953342 1079 +1 C19H19NO4 [M + H]+ C19H20NO4+ Alkaloids 0.975 Tyrosine alkaloids 0.997 Isoquinoline alkaloids 0.883 Organoheterocyclic compounds 0.953 Tetrahydroisoquinolines 0.592 Tetrahydroisoquinolines 0.592 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Monocarboxylic acids and derivatives; Carbonyl compounds; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tertiary amines; Tetrahydroisoquinolines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 326.140 221 3.677 731119765879190820 731117585247896386 1080 +1 C20H30O11 [M + Na]+ C20H30NaO11+ Shikimates and Phenylpropanoids 0.916 Phenylpropanoids (C6-C3) 0.792 Cinnamic acids and derivatives 0.830 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.996 Glycosyl compounds 0.907 Phenolic glycosides 0.717 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organooxygen compounds; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; Phenoxy compounds; Chemical entities 469.169 221 3.677 731119826784679583 731117585323393866 1082 +1 C20H30O11 [M + H]+ C20H31O11+ Shikimates and Phenylpropanoids 0.999 Phenylpropanoids (C6-C3) 0.883 Cinnamic acids and derivatives 0.880 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.999 Glycosyl compounds 0.992 Phenolic glycosides 0.665 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Tyrosols and derivatives; Ethers; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 447.187 221 3.677 731119834099545822 731117585285645126 1081 +1 C18H25FN3O8P [M + K]+ C18H25FKN3O8P+ Carbohydrates 0.817 Nucleosides 0.932 Pyrimidine nucleosides 0.480 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.851 Amino acids, peptides, and analogues 0.699 Amino acids and derivatives 0.696 Alpha amino acid esters 0.729 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrimidines and pyrimidine derivatives; Lactams; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Nucleosides, nucleotides, and analogues; Pyrimidones; Organooxygen compounds; Amino acids and derivatives; Organic carbonic acids and derivatives; Alpha amino acid esters; Organic phosphoric acids and derivatives; Phosphate esters; Ureas; Aryl fluorides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Organic phosphoramides; Carboxylic acid esters; Diazines; Organofluorides; Carbonyl compounds; Hydropyrimidines; Benzene and substituted derivatives; Benzenoids; Aryl halides; Phosphoric diester monoamides; Vinylogous amides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Alanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 500.098 221 3.678 731120204393676054 731117585369531214 1083 +2 C19H31NO9 [M + H]+ C19H32NO9+ Amino acids and Peptides 0.493 Amino acid glycosides 0.813 Cyanogenic glycosides 0.929 Organic oxygen compounds 0.999 Organooxygen compounds 0.998 Carbohydrates and carbohydrate conjugates 0.642 Glycosyl compounds 0.579 O-glycosyl compounds 0.699 Organic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 418.208 221 3.678 731119784933914049 731117585407279954 1084 +1 C19H23NO3 [M + H]+ C19H24NO3+ Alkaloids 1.000 Tyrosine alkaloids 1.000 Isoquinoline alkaloids 0.995 Organoheterocyclic compounds 0.992 Isoquinolines and derivatives 0.988 Benzylisoquinolines 0.997 Benzylisoquinolines 0.997 Organic compounds; Organoheterocyclic compounds; Benzylisoquinolines; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Isoquinolines and derivatives; Tetrahydroisoquinolines; Aralkylamines; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 314.176 221 3.682 731120205937179938 731117585449222998 1085 +1 C16H30O9 [M + Na]+ C16H30NaO9+ Fatty acids 0.968 Fatty acyl glycosides 0.996 Fatty acyl glycosides of mono- and disaccharides 0.901 Lipids and lipid-like molecules 0.982 Fatty Acyls 0.979 Fatty acyl glycosides 0.752 Fatty acyl glycosides of mono- and disaccharides 0.696 Fatty acyl glycosides of mono- and disaccharides 0.696 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Sugar acids and derivatives; Ethers; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Hydroxy fatty acids; Monocarboxylic acids and derivatives; Carboxylic acids; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Carbonyl compounds; Heterocyclic fatty acids; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 389.179 221 3.685 731119771315008873 731117585528914782 1087 +1 C16H22N5O2 [M + H]+ C16H23N5O2+ Alkaloids 0.923 Pseudoalkaloids (transamidation) 0.368 Purine alkaloids 0.110 Benzenoids 0.971 Phenol ethers 0.825 Phenol ethers 0.825 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; N-aliphatic s-triazines; Aralkylamines; 1,3,5-triazines; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 317.184 221 3.685 731119840772683542 731117585491166042 1086 +1 C17H25NO11 [M + H]+ C17H26NO11+ Amino acids and Peptides 0.912 Amino acid glycosides 0.986 Cyanogenic glycosides 0.991 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.985 Glycosyl compounds 0.934 Cyanogenic glycosides 0.508 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Cyanogenic glycosides; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 420.151 221 3.689 731119797760095726 731117585566663522 1088 +1 C17H23NO11 [M + H]+ C17H24NO11+ Amino acids and Peptides 0.602 Amino acid glycosides 0.970 Cyanogenic glycosides 0.975 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.980 Sugar acids and derivatives 0.532 Glucuronides 0.534 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Sugar acids and derivatives; Ethers; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Glucuronides; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glucuronic acid derivatives; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 418.135 222 3.695 731119782576715156 731117585642160998 1089 +1 C16H10N2O5 [M + H]+ C16H11N2O5+ Alkaloids 0.350 Anthranilic acid alkaloids 0.208 Phenoxazine alkaloids 0.361 Benzenoids 0.982 Benzenoids 0.982 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acids; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 311.067 222 3.704 731120218998242605 731117585721852782 1092 +3 C14H14F3N5O4 [M + H]+ C14H15F3N5O4+ Alkaloids 0.414 Histidine alkaloids 0.057 Imidazole alkaloids 0.055 Benzenoids 0.906 Phenol ethers 0.671 Phenol ethers 0.671 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Alkyl fluorides; Carboxylic acid derivatives; Organofluorides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Alkyl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 374.109 222 3.705 731120654845150215 731117585759601522 1093 +1 C28H32O15 [M + H]+ C28H33O15+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.998 Flavones 0.997 Phenylpropanoids and polyketides 0.999 Flavonoids 0.967 Flavonoid glycosides 0.961 Flavonoid C-glycosides 0.977 Flavonoid 8-C-glycosides 0.517 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Disaccharides; Flavones; Acetals; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; O-methylated flavonoids; 7-O-methylated flavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 1-benzopyrans; Flavonoid 8-C-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 609.183 222 3.705 731119840512636682 731117585801544566 1094 +1 C27H35NO14 [M + H]+ C27H36NO14+ Alkaloids 0.892 Tyrosine alkaloids 0.301 Cyanogenic glycosides 0.351 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.994 Disaccharides 0.632 Disaccharides 0.632 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Indoles and derivatives; Ethers; Organic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Monosaccharides; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 598.214 222 3.708 731119775656113523 731117585839293306 1095 +1 C19H23NO4 [M + H]+ C19H24NO4+ Alkaloids 0.998 Tyrosine alkaloids 1.000 Isoquinoline alkaloids 0.906 Organoheterocyclic compounds 0.914 Isoquinolines and derivatives 0.846 Benzylisoquinolines 0.865 Benzylisoquinolines 0.865 Organic compounds; Organoheterocyclic compounds; Benzylisoquinolines; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Isoquinolines and derivatives; Tetrahydroisoquinolines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 330.171 222 3.708 731119898725382379 731117585885430654 1096 +1 C25H33NO11 [M + H]+ C25H34NO11+ Alkaloids 0.846 Tyrosine alkaloids 0.884 Terpenoid tetrahydroisoquinoline alkaloids 0.754 Lipids and lipid-like molecules 0.512 Prenol lipids 0.489 Terpene glycosides 0.625 Terpene glycosides 0.625 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Monoterpenoids; Iridoids and derivatives; Acetals; Secondary alcohols; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Amines; Tetrahydroisoquinolines; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 524.214 223 3.710 731119868224403479 731117585927373698 1097 +1 C18H24O12 [M + H]+ C18H25O12+ Shikimates and Phenylpropanoids 0.547 Coumarins 0.142 Simple coumarins 0.061 Lipids and lipid-like molecules 0.983 Saccharolipids 0.980 Saccharolipids 0.980 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Pyrans; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Pyranones and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyclic ketones; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 433.135 223 3.714 731119783927281066 731117585965122438 1098 +2 C17H18O4 [M + Na]+ C17H18NaO4+ Shikimates and Phenylpropanoids 0.983 Diarylheptanoids 0.937 Linear diarylheptanoids 0.956 Phenylpropanoids and polyketides 0.885 Cinnamic acids and derivatives 0.488 Hydroxycinnamic acids and derivatives 0.541 Hydroxycinnamic acids and derivatives 0.541 Organic compounds; Styrenes; Ketones; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Acryloyl compounds; Organooxygen compounds; Enones; Hydroxycinnamic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Alpha,beta-unsaturated carbonyl compounds; Alpha,beta-unsaturated ketones; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 309.109 223 3.715 731119846946699058 731117586002871178 1099 +1 C20H21NO5 [M + H]+ C20H22NO5+ Alkaloids 0.922 Tyrosine alkaloids 0.994 Isoquinoline alkaloids 0.809 Organoheterocyclic compounds 0.979 Tetrahydroisoquinolines 0.591 Tetrahydroisoquinolines 0.591 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Acetals; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tertiary amines; Tetrahydroisoquinolines; Aralkylamines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 356.150 223 3.724 731119792764679639 731117586044814222 1100 +1 C15H25NO11 [M + H]+ C15H26NO11+ Amino acids and Peptides 0.986 Amino acid glycosides 1.000 Cyanogenic glycosides 1.000 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.997 Glycosyl compounds 0.938 Cyanogenic glycosides 0.965 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Monocarboxylic acids and derivatives; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 396.151 224 3.735 731119781213566345 731117586082562962 1101 +1 C19H26O12 [M + H]+ C19H27O12+ Terpenoids 0.687 Monoterpenoids 0.767 Secoiridoid monoterpenoids 0.392 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.989 Glycosyl compounds 0.929 Phenolic glycosides 0.528 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; Chemical entities 447.151 224 3.738 731120046859811789 731117586120311702 1102 +1 C19H26O12 [M + H3N + H]+ C19H30NO12+ Terpenoids 0.914 Monoterpenoids 0.986 Iridoids monoterpenoids 0.787 Lipids and lipid-like molecules 0.235 Prenol lipids 0.283 Terpene glycosides 0.401 Iridoid O-glycosides 0.697 Iridoid O-glycosides 0.697 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Monosaccharides; Disaccharides; Bicyclic monoterpenoids; Iridoids and derivatives; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Organic oxides; Iridoid O-glycosides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 464.177 224 3.739 731119803896362525 731117586162254746 1103 +1 C19H22O10 [M + H]+ C19H23O10+ Polyketides 0.577 Coumarins 0.462 Chromones 0.303 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.993 Glycosyl compounds 0.956 Phenolic glycosides 0.725 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Ethers; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Pyranones and derivatives; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; Chemical entities 411.130 224 3.739 731119797420357090 731117586200003486 1104 +1 C15H22N4O2 [M + H]+ C15H23N4O2+ Amino acids and Peptides 0.804 Phenylpropanoids (C6-C3) 0.931 Cinnamic acid amides 0.975 Phenylpropanoids and polyketides 0.984 Cinnamic acids and derivatives 0.995 Hydroxycinnamic acids and derivatives 0.979 Coumaric acids and derivatives 0.913 Coumaric acids and derivatives 0.913 Organic compounds; Styrenes; Coumaric acids and derivatives; Phenols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Guanidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Carboximidamides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 291.182 224 3.739 731119805741856302 731117586241946530 1105 +5 C9H18O10S [M + H]+ C9H19O10S+ Carbohydrates 0.311 Amino acid glycosides 0.730 Glucosinolates 0.124 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.984 Monosaccharides 0.962 Hexoses 0.780 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Organic sulfuric acids and derivatives; Sulfuric acid monoesters; Hexoses; Monosaccharides; Secondary alcohols; Oxanes; Glycosyl compounds; Polyols; Sulfuric acid esters; Alkyl sulfates; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 319.070 225 3.744 731119803464349204 731117586279695270 1106 +1 C19H28O10 [M - H2O + H]+ C19H27O9+ Shikimates and Phenylpropanoids 0.703 Phenylpropanoids (C6-C3) 0.719 Cinnamic acids and derivatives 0.611 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.983 Disaccharides 0.707 Disaccharides 0.707 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Styrenes; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Fatty Acyls; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 399.166 225 3.750 731119808849835577 731117586317444010 1107 +1 C29H53NO20 [M + K]+ C29H53KNO20+ Carbohydrates 0.847 Saccharides 0.703 Polysaccharides 0.795 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.997 Oligosaccharides 0.570 Oligosaccharides 0.570 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Oligosaccharides; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acid amides; Disaccharides; Acetals; Secondary alcohols; Secondary carboxylic acid amides; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 774.283 225 3.751 731119832275023570 731117586359387054 1108 +1 C19H28O10 [M + H3N + H]+ C19H32NO10+ Shikimates and Phenylpropanoids 0.947 Phenylpropanoids (C6-C3) 0.715 Cinnamic acids and derivatives 0.671 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.990 Glycosyl compounds 0.945 O-glycosyl compounds 0.954 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Primary alcohols; Organooxygen compounds; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 434.203 225 3.752 731119815527167579 731117586397135794 1109 +1 C16H14N2O5 [M + H]+ C16H15N2O5+ Alkaloids 0.662 Anthranilic acid alkaloids 0.326 Aminoacids 0.069 Benzenoids 0.995 Benzene and substituted derivatives 0.967 Nitrobenzenes 0.852 Nitrobenzenes 0.852 Organic compounds; Nitrobenzenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Organic nitro compounds; Organic oxoazanium compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic zwitterions; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Propargyl-type 1,3-dipolar organic compounds; Organic oxides; C-nitro compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Nitroaromatic compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 315.098 225 3.753 731119848133687100 731117586439078838 1110 +1 C19H28O10 [M + Na]+ C19H28NaO10+ Shikimates and Phenylpropanoids 0.638 Phenylpropanoids (C6-C3) 0.412 Cinnamic acids and derivatives 0.368 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.984 Disaccharides 0.595 Disaccharides 0.595 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Anisoles; Ethers; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 439.158 225 3.755 731119822376466035 731117586476827578 1111 +1 C17H27NO5 [M + H]+ C17H28NO5+ Alkaloids 0.393 Macrolides 0.261 Piperidine alkaloids 0.286 Lipids and lipid-like molecules 0.556 Lipids and lipid-like molecules 0.556 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Cyclic alcohols and derivatives; Secondary alcohols; Carbonyl compounds; Amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 326.197 225 3.756 731119826293946004 731117586560713666 1113 +1 C15H20O5 [M + H]+ C15H21O5+ Terpenoids 0.992 Sesquiterpenoids 0.987 Guaiane sesquiterpenoids 0.621 Lipids and lipid-like molecules 0.831 Prenol lipids 0.841 Terpene lactones 0.848 Sesquiterpene lactones 0.712 Ambrosanolides and secoambrosanolides 0.584 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Alcohols and polyols; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Gamma butyrolactones; Terpene lactones; Cyclic alcohols and derivatives; Sesquiterpene lactones; Sesquiterpenoids; Tertiary alcohols; Carbonyl compounds; Ambrosanolides and secoambrosanolides; Tetrahydrofurans; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 281.139 225 3.756 731119828911191733 731117586518770622 1112 +2 C21H25N5O10 [M + H]+ C21H26N5O10+ Carbohydrates 0.989 Nucleosides 0.987 Pyrimidine nucleosides 0.885 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.828 Glycosyl compounds 0.833 Glycosylamines 0.944 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Nucleosides, nucleotides, and analogues; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Diazines; Benzoic acid esters; Monosaccharides; Glycosyl compounds; Glycosylamines; Benzene and substituted derivatives; Phenol ethers; Methoxybenzoic acids and derivatives; Benzenoids; Vinylogous amides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 508.167 226 3.765 731119814134658640 731117586640405450 1115 +1 C16H31NO11 [M + H]+ C16H32NO11+ Amino acids and Peptides 0.996 Amino acid glycosides 1.000 Cyanogenic glycosides 1.000 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.997 Glycosyl compounds 0.950 Cyanogenic glycosides 0.973 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Monocarboxylic acids and derivatives; Carboxylic acids; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Fatty Acyls; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 414.198 226 3.766 731119837966694121 731117586678154190 1116 +1 C16H18O9 [M + H]+ C16H19O9+ Shikimates and Phenylpropanoids 0.992 Phenylpropanoids (C6-C3) 0.996 Cinnamic acids and derivatives 0.997 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Alcohols and polyols 0.993 Cyclic alcohols and derivatives 0.986 Quinic acids and derivatives 0.981 Organic compounds; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alcohols and polyols; Phenols; Catechols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Hydroxy acids and derivatives; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Benzenediols; Cyclic alcohols and derivatives; Alpha hydroxy acids and derivatives; Hydroxycinnamic acids and derivatives; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Cyclitols and derivatives; Quinic acids and derivatives; Cyclohexanols; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 355.103 226 3.766 731119839254345471 731117586711708626 1117 +1 C13H13NO7 [M + H]+ C13H14NO7+ Alkaloids 0.449 Coumarins 0.465 Simple coumarins 0.427 Benzenoids 0.953 Phenol ethers 0.576 Anisoles 0.645 Anisoles 0.645 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 296.076 226 3.766 731119848200795975 731117586762040278 1118 +2 C7H4ClF3N4O [M + H]+ C7H5ClF3N4O+ Alkaloids 0.890 Proline alkaloids 0.050 Purine alkaloids 0.079 Organoheterocyclic compounds 1.000 Pyrazolopyrimidines 0.525 Pyrazolopyrimidines 0.525 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Pyrazoles; Organohalogen compounds; Organonitrogen compounds; Pyrazolopyrimidines; Organooxygen compounds; Azoles; Alkyl fluorides; Aryl chlorides; Diazines; Organochlorides; Organofluorides; Halopyrimidines; Aryl halides; Alkyl halides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 253.009 226 3.767 731119845914900256 731117586803983322 1119 +1 C16H10N2O5 [M + H]+ C16H11N2O5+ Polyketides 0.925 Polycyclic aromatic polyketides 0.864 Anthraquinones and anthrones 0.912 Benzenoids 0.996 Anthracenes 0.891 Anthraquinones 0.923 Anthraquinones 0.923 Organic compounds; Anthracenes; Ketones; Anthraquinones; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzenoids; Amines; Primary amines; Aryl ketones; Vinylogous amides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 311.067 226 3.768 731119862062970806 731117586854314974 1120 +1 C15H10N2O3 [M + H]+ C15H11N2O3+ Alkaloids 0.984 Tryptophan alkaloids 0.757 Pyrroloquinoline alkaloids 0.314 Organoheterocyclic compounds 0.988 Indoles and derivatives 0.785 Indoles 0.567 Indoles 0.567 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyrroles; Ketones; Indoles and derivatives; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzenoids; Indoles; Aryl ketones; Vinylogous amides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 267.077 226 3.769 731119870376081454 731117586904646626 1121 +4 C31H24O12 [M + H]+ C31H25O12+ Polyketides 0.909 Naphthalenes 0.429 Bisnaphthalenes 0.573 Benzenoids 0.996 Naphthalenes 0.749 Naphthols and derivatives 0.624 Naphthols and derivatives 0.624 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Ketones; Benzopyrans; Alcohols and polyols; Phenols; Ethers; Organic acids and derivatives; Organooxygen compounds; Secondary alcohols; Carbonyl compounds; Polyols; Naphthols and derivatives; Benzenoids; Aryl ketones; Vinylogous acids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 589.136 226 3.769 731119831880758983 731117586954978278 1122 +1 C8H9ClFNO2 [M + K]+ C8H9ClFKNO2+ Alkaloids 0.736 Nicotinic acid alkaloids 0.411 Pyridine alkaloids 0.411 Organohalogen compounds 0.999 Aryl halides 0.437 Aryl chlorides 0.529 Aryl chlorides 0.529 Organic compounds; Pyridines and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Alkyl fluorides; Aryl chlorides; Organochlorides; Organofluorides; Alkyl halides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 243.993 226 3.770 731119838939772659 731117587055641582 1124 +1 C16H12N2O4 [M + H]+ C16H13N2O4+ Alkaloids 0.868 Anthranilic acid alkaloids 0.816 Benzodiazepine alkaloids 0.208 Benzenoids 0.998 Phenols 0.929 1-hydroxy-2-unsubstituted benzenoids 0.939 1-hydroxy-2-unsubstituted benzenoids 0.939 Organic compounds; Organoheterocyclic compounds; Phenols; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 297.088 226 3.770 731119854706161513 731117587001115626 1123 +1 C16H12N2O6 [M + H]+ C16H13N2O6+ Alkaloids 0.878 Anthranilic acid alkaloids 0.450 Aminoacids 0.056 Benzenoids 0.995 Benzene and substituted derivatives 0.887 Nitrobenzenes 0.752 Nitrobenzenes 0.752 Organic compounds; Organoheterocyclic compounds; Nitrobenzenes; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Monocarboxylic acids and derivatives; Organic nitro compounds; Carboxylic acids; Organic oxoazanium compounds; Benzene and substituted derivatives; Benzenoids; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Propargyl-type 1,3-dipolar organic compounds; Organic oxides; C-nitro compounds; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Nitroaromatic compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 329.078 226 3.770 731119859697383337 731117587097584626 1125 +1 C16H12N2O5 [M + H]+ C16H13N2O5+ Alkaloids 0.724 Anthranilic acid alkaloids 0.627 Simple coumarins 0.275 Benzenoids 0.995 Benzene and substituted derivatives 0.772 Benzoic acids and derivatives 0.519 Benzoic acids 0.545 Benzoic acids 0.545 Organic compounds; Organoheterocyclic compounds; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Monocarboxylic acids and derivatives; Carboxylic acids; Benzene and substituted derivatives; Benzenoids; Benzoic acids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 313.083 226 3.770 731119867821750271 731117587147916278 1126 +1 C16H33NO10 [M + H]+ C16H34NO10+ Amino acids and Peptides 0.925 Amino acid glycosides 0.987 Cyanogenic glycosides 0.987 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.998 Glycosyl compounds 0.983 Cyanogenic glycosides 0.907 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 400.219 226 3.772 731119865254836184 731117587194053626 1127 +1 C16H10N2O6 [M + H]+ C16H11N2O6+ Alkaloids 0.818 Anthranilic acid alkaloids 0.141 Phenoxazine alkaloids 0.302 Organoheterocyclic compounds 0.972 Quinolines and derivatives 0.445 Quinoline carboxylic acids 0.528 Quinoline carboxylic acids 0.528 Organic compounds; Organoheterocyclic compounds; Pyrans; Pyridines and derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Monocarboxylic acids and derivatives; Carboxylic acids; Benzenoids; Primary amines; Quinoline carboxylic acids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 327.062 226 3.773 731119853728888670 731117587248579582 1128 +1 C24H15N3O6 [M + H]+ C24H16N3O6+ Alkaloids 0.395 Polycyclic aromatic polyketides 0.309 Anthraquinones and anthrones 0.391 Benzenoids 0.998 Benzene and substituted derivatives 0.928 Benzoic acids and derivatives 0.531 Benzoic acids 0.667 Benzoic acids 0.667 Organic compounds; Organoheterocyclic compounds; Nitrobenzenes; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Organic nitro compounds; Carboxylic acids; Organic oxoazanium compounds; Benzene and substituted derivatives; Benzenoids; Benzoic acids; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Propargyl-type 1,3-dipolar organic compounds; Organic oxides; C-nitro compounds; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Nitroaromatic compounds; Organic nitrogen compounds; Chemical entities 442.104 226 3.773 731119899073509633 731117587298911234 1129 +1 C9H7NO5 [M + H]+ C9H8NO5+ Alkaloids 0.572 Cyclic polyketides 0.139 4-pyrone derivatives 0.118 Benzenoids 0.915 Benzene and substituted derivatives 0.582 Nitrobenzenes 0.634 Nitrobenzenes 0.634 Organic compounds; Nitrobenzenes; Organonitrogen compounds; Organooxygen compounds; Organic nitro compounds; Organic oxoazanium compounds; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Propargyl-type 1,3-dipolar organic compounds; Organic oxides; C-nitro compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Nitroaromatic compounds; Organic nitrogen compounds; Chemical entities 210.040 226 3.773 731119870908758073 731117587353437190 1130 +1 C16H10N2O4 [M + H]+ C16H11N2O4+ Polyketides 0.904 Naphthalenes 0.478 Naphthoquinones 0.631 Benzenoids 0.988 Anthracenes 0.395 Anthraquinones 0.525 Anthraquinones 0.525 Organic compounds; Ketones; Anthraquinones; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzenoids; Amines; Primary amines; Aryl ketones; Vinylogous amides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 295.072 227 3.776 731119859089209227 731117588456539146 1131 +1 C14H17NO5 [M + H]+ C14H18NO5+ Amino acids and Peptides 0.747 Phenylpropanoids (C6-C3) 0.987 Cinnamic acid amides 0.784 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.651 Amino acids and derivatives 0.641 N-acyl-alpha amino acids and derivatives 0.566 Organic compounds; Amino acids, peptides, and analogues; Styrenes; Coumaric acids and derivatives; Alpha amino acids and derivatives; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Amino acids and derivatives; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 280.119 227 3.776 731119903565609250 731117588502676494 1132 +3 C9H9NO2S3 [M + H]+ C9H10NO2S3+ Amino acids and Peptides 0.215 Monoterpenoids 0.151 Oxygenated hydrocarbons 0.195 Organoheterocyclic compounds 0.692 Organoheterocyclic compounds 0.692 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Organic acids and derivatives; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 259.988 227 3.776 731119852860667731 731117588544619538 1133 +1 C24H15N3O7 [M + H]+ C24H16N3O7+ Alkaloids 0.719 Anthranilic acid alkaloids 0.079 Anthraquinones and anthrones 0.027 Benzenoids 0.993 Benzene and substituted derivatives 0.904 Benzoic acids and derivatives 0.720 Benzoic acids 0.781 Benzoic acids 0.781 Organic compounds; Organoheterocyclic compounds; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Monocarboxylic acids and derivatives; Organic nitro compounds; Carboxylic acids; Organic oxoazanium compounds; Benzene and substituted derivatives; Benzenoids; Benzoic acids; Organic 1,3-dipolar compounds; Propargyl-type 1,3-dipolar organic compounds; Organic oxides; C-nitro compounds; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Nitroaromatic compounds; Organic nitrogen compounds; Chemical entities 458.099 227 3.777 731119965037329044 731117588632699930 1135 +5 C10H7Cl2NO2 [M + Na]+ C10H7Cl2NNaO2+ Alkaloids 0.944 Tryptophan alkaloids 0.876 Simple oxindole alkaloids 0.380 Organic acids and derivatives 0.930 Carboxylic acids and derivatives 0.910 Amino acids, peptides, and analogues 0.517 Amino acids and derivatives 0.517 Amino acids and derivatives 0.517 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Aryl chlorides; Carboxylic acids; Organochlorides; Carbonyl compounds; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 265.975 227 3.781 731119873844770888 731117588670448670 1136 +3 C6H5FN2O5S [M + Na]+ C6H5FN2NaO5S+ Amino acids and Peptides 0.155 β-lactams 0.075 Halogenated fatty acids 0.390 Organic acids and derivatives 0.953 Carboxylic acids and derivatives 0.684 Carboxylic acids and derivatives 0.684 Organic compounds; Organosulfur compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Organofluorides; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 258.980 227 3.781 731119973086198454 731117588775306278 1138 +1 C18H19NO4 [M + H]+ C18H20NO4+ Alkaloids 0.994 Tyrosine alkaloids 0.980 Isoquinoline alkaloids 0.609 Organoheterocyclic compounds 0.958 Isoquinolines and derivatives 0.429 Benzylisoquinolines 0.516 Benzylisoquinolines 0.516 Organic compounds; Organoheterocyclic compounds; Benzylisoquinolines; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydroisoquinolines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 314.139 227 3.782 731119859374421919 731117588829832234 1139 +2 C11H18N6O5 [M + H]+ C11H19N6O5+ Alkaloids 0.640 Tyrosine alkaloids 0.105 Purine alkaloids 0.148 Benzenoids 0.205 Phenol ethers 0.508 Phenol ethers 0.508 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Phenol ethers; Amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 315.143 227 3.783 731119865363888100 731117588875969582 1140 +1 C25H33NO11 [M + H]+ C25H34NO11+ Alkaloids 0.846 Tyrosine alkaloids 0.958 Terpenoid tetrahydroisoquinoline alkaloids 0.920 Lipids and lipid-like molecules 0.558 Prenol lipids 0.557 Terpene glycosides 0.761 Terpene glycosides 0.761 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Aromatic monoterpenoids; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Prenol lipids; Organic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Monoterpenoids; Iridoids and derivatives; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Amines; Tetrahydroisoquinolines; Aralkylamines; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 524.214 227 3.790 731119898872183030 731117588917912626 1141 +1 C18H25N3O6 [M + H]+ C18H26N3O6+ Amino acids and Peptides 1.000 Small peptides 0.997 Tripeptides 0.994 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.999 Peptides 0.999 Oligopeptides 0.988 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Phenols; Phenethylamines; Amphetamines and derivatives; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; N-acyl-alpha amino acids; Benzenoids; Amines; Primary amines; Phenylpropanoic acids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Serine and derivatives; Tyrosine and derivatives; Phenylalanine and derivatives; Leucine and derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Oligopeptides; Chemical entities 380.182 227 3.791 731119927812880860 731117588955661366 1142 +1 C15H20N2O4 [M + H]+ C15H21N2O4+ Amino acids and Peptides 0.847 Small peptides 0.664 Dipeptides 0.057 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.998 Amino acids, peptides, and analogues 0.951 Amino acids and derivatives 0.949 Alpha amino acid amides 0.583 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Oxazinanes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Anilides; Organooxygen compounds; Amino acids and derivatives; Morpholines; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Dialkyl ethers; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Alpha amino acid amides; Benzenoids; Amines; Tertiary amines; N-arylamides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 293.150 228 3.792 731119864789268428 731117588997604410 1143 +2 C15H13N5O4 [M + H]+ C15H14N5O4+ Alkaloids 0.344 Nucleosides 0.264 Purine alkaloids 0.175 Organic acids and derivatives 0.958 Carboxylic acids and derivatives 0.921 Amino acids, peptides, and analogues 0.584 Amino acids and derivatives 0.586 Amino acids and derivatives 0.586 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrimidines and pyrimidine derivatives; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acids; Aminopyrimidines and derivatives; Diazines; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 328.103 228 3.795 731119930497235443 731117589081490498 1145 +1 C11H16FNO8 [M + K]+ C11H16FKNO8+ Carbohydrates 0.548 Small peptides 0.080 Halogenated fatty acids 0.102 Organic acids and derivatives 0.959 Carboxylic acids and derivatives 0.940 Amino acids, peptides, and analogues 0.604 Amino acids and derivatives 0.607 Amino acids and derivatives 0.607 Organic compounds; Amino acids, peptides, and analogues; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Alkyl fluorides; Carboxylic acid derivatives; Carboxylic acid esters; Organofluorides; Carbonyl compounds; Halohydrins; Fluorohydrins; Alkyl halides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 348.051 228 3.798 731119886968748158 731117589119239238 1146 +1 C12H22O8 [M + H3N + H]+ C12H26NO8+ Carbohydrates 0.590 Fatty acyl glycosides 0.796 Disaccharides 0.720 Lipids and lipid-like molecules 0.715 Fatty Acyls 0.732 Fatty acyl glycosides 0.703 Alkyl glycosides 0.590 Alkyl glycosides 0.590 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Polyols; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 312.166 228 3.798 731119866752202737 731117589161182282 1147 +4 C9H9ClN2O3S [M + H]+ C9H10ClN2O3S+ Alkaloids 0.629 Small peptides 0.009 Simple phenolic acids 0.007 Benzenoids 0.987 Benzene and substituted derivatives 0.891 Benzenesulfonamides 0.757 Benzenesulfonamides 0.757 Organic compounds; Organosulfur compounds; Benzenesulfonamides; Halobenzenes; Organic acids and derivatives; Organohalogen compounds; Organosulfonic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Aryl chlorides; Chlorobenzenes; Sulfonyls; Organochlorides; Benzene and substituted derivatives; Benzenoids; Aryl halides; Aminosulfonyl compounds; Organic oxides; Hydrocarbon derivatives; Benzenesulfonyl compounds; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 261.009 228 3.798 731119915020253577 731117589198931022 1148 +1 C28H38N4O4 [M + H]+ C28H39N4O4+ Alkaloids 0.996 Ornithine alkaloids 1.000 Polyamines 1.000 Phenylpropanoids and polyketides 0.995 Cinnamic acids and derivatives 0.998 Hydroxycinnamic acids and derivatives 0.993 Coumaric acids and derivatives 0.908 Coumaric acids and derivatives 0.908 Organic compounds; Styrenes; Coumaric acids and derivatives; Phenols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Dialkylamines; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 495.297 228 3.799 731119939087170097 731117589240874066 1149 +1 C12H22O8 [M + H]+ C12H23O8+ Fatty acids 0.588 Fatty acyl glycosides 0.943 Fatty acyl glycosides of mono- and disaccharides 0.858 Lipids and lipid-like molecules 0.837 Fatty Acyls 0.870 Fatty acyl glycosides 0.770 Alkyl glycosides 0.606 Alkyl glycosides 0.606 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Polyols; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 295.139 228 3.799 731119900205971725 731117589316371546 1151 +1 C12H22O8 [M + Na]+ C12H22NaO8+ Fatty acids 0.831 Fatty acyl glycosides 0.972 Fatty acyl glycosides of mono- and disaccharides 0.831 Lipids and lipid-like molecules 0.920 Fatty Acyls 0.932 Fatty acyl glycosides 0.746 Fatty acyl glycosides of mono- and disaccharides 0.713 Fatty acyl glycosides of mono- and disaccharides 0.713 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Sugar acids and derivatives; Ethers; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Hydroxy fatty acids; Monocarboxylic acids and derivatives; Carboxylic acids; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Carbonyl compounds; Heterocyclic fatty acids; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 317.121 228 3.799 731119905402714424 731117589278622806 1150 +1 C16H17NO6 [M + H]+ C16H18NO6+ Amino acids and Peptides 0.382 Tyrosine alkaloids 0.275 Cyanogenic glycosides 0.108 Benzenoids 0.967 Benzene and substituted derivatives 0.909 Benzoic acids and derivatives 0.546 Benzoic acids and derivatives 0.546 Organic compounds; Alcohols and polyols; Phenols; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Benzenediols; Benzene and substituted derivatives; Benzenoids; Vinylogous acids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 320.114 228 3.805 731119918899984797 731117589391869026 1153 +1 C27H24ClN5O7 [M + Na]+ C27H24ClN5NaO7+ Amino acids and Peptides 0.777 Oligopeptides 0.932 Cyclic peptides 0.113 Organic acids and derivatives 0.965 Carboxylic acids and derivatives 0.954 Amino acids, peptides, and analogues 0.906 Amino acids and derivatives 0.897 Alpha amino acids and derivatives 0.878 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Lactams; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Aryl chlorides; Carboxylic acid derivatives; Organochlorides; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 588.124 228 3.807 731120855861364678 731117589438006374 1154 +1 C16H20O10 [M + H]+ C16H21O10+ Shikimates and Phenylpropanoids 0.982 Phenylpropanoids (C6-C3) 0.941 Cinnamic acids and derivatives 0.921 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Alcohols and polyols 0.978 Cyclic alcohols and derivatives 0.847 Quinic acids and derivatives 0.857 Organic compounds; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Benzoic acids and derivatives; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Fatty acid esters; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Hydroxybenzoic acid derivatives; Gallic acid and derivatives; Cyclic alcohols and derivatives; Benzoic acid esters; Alpha hydroxy acids and derivatives; Hydroxycinnamic acids and derivatives; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Methoxybenzoic acids and derivatives; M-methoxybenzoic acids and derivatives; Benzenoids; Cyclitols and derivatives; Quinic acids and derivatives; Cyclohexanols; Cinnamic acid esters; Fatty Acyls; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; p-Hydroxybenzoic acid esters; p-Hydroxybenzoic acid alkyl esters; Phenoxy compounds; Chemical entities 373.114 229 3.809 731119878777272411 731117589475755114 1155 +1 C31H22O12 [M + H]+ C31H23O12+ Polyketides 0.964 Naphthalenes 0.570 Bisnaphthalenes 0.674 Benzenoids 0.998 Naphthalenes 0.801 Naphthols and derivatives 0.703 Naphthols and derivatives 0.703 Organic compounds; Naphthalenes; Ketones; Alcohols and polyols; Phenols; Organic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Polyols; Naphthols and derivatives; Benzenoids; Aryl ketones; Aryl alkyl ketones; Vinylogous acids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 587.121 229 3.812 731120291303849515 731117589517698158 1156 +1 C24H35NO8 [M + H]+ C24H36NO8+ Alkaloids 0.942 Tyrosine alkaloids 0.655 Isoquinoline alkaloids 0.394 Lipids and lipid-like molecules 0.592 Prenol lipids 0.489 Terpene glycosides 0.565 Terpene glycosides 0.565 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 466.244 229 3.816 731119987824982764 731117589601584246 1158 +1 C16H30O8 [M + Na]+ C16H30NaO8+ Terpenoids 0.938 Monoterpenoids 0.816 Menthane monoterpenoids 0.401 Lipids and lipid-like molecules 0.938 Prenol lipids 0.832 Terpene glycosides 0.622 Terpene glycosides 0.622 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Monoterpenoids; Monocyclic monoterpenoids; Acetals; Secondary alcohols; Fatty acyl glycosides; Oxanes; Terpene glycosides; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Polyols; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 373.184 229 3.816 731120299851841123 731117589559641202 1157 +2 C13H15N5O4 [M + H]+ C13H16N5O4+ Carbohydrates 0.709 Nucleosides 0.746 Purine nucleosides 0.557 Organic acids and derivatives 0.972 Carboxylic acids and derivatives 0.947 Amino acids, peptides, and analogues 0.606 Amino acids and derivatives 0.603 Amino acids and derivatives 0.603 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Amino acids, peptides, and analogues; Imidazoles; Purines and purine derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Azoles; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Monosaccharides; Carbonyl compounds; Glycosylamines; Substituted imidazoles; N-substituted imidazoles; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 306.119 229 3.818 731120308877983376 731117589639332986 1159 +1 C14H12N2O6 [M + H]+ C14H13N2O6+ Alkaloids 0.939 Anthranilic acid alkaloids 0.481 Pyrroloquinoline alkaloids 0.696 Benzenoids 0.788 Benzenoids 0.788 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acids; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 305.078 229 3.822 731120323000204976 731117589685470334 1160 +1 C25H33NO8 [M + H]+ C25H34NO8+ Alkaloids 0.986 Tyrosine alkaloids 0.987 Isoquinoline alkaloids 0.745 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.993 Glycosyl compounds 0.986 Phenolic glycosides 0.605 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Trialkylamines; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Amines; Tetrahydroisoquinolines; Aralkylamines; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 476.229 229 3.822 731119897752303810 731117589723219074 1161 +1 C21H26N2O8 [M + H]+ C21H27N2O8+ Alkaloids 0.979 Nicotinic acid alkaloids 0.534 Pyridine alkaloids 0.531 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.989 Monosaccharides 0.972 Hexoses 0.789 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyridines and derivatives; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 435.177 229 3.822 731119942962707025 731117589765162118 1162 +1 C17H18N2O3 [M + H]+ C17H19N2O3+ Amino acids and Peptides 0.970 Small peptides 0.932 Dipeptides 0.891 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.918 Amino acids and derivatives 0.916 N-acyl-alpha amino acids 0.675 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Substituted pyrroles; Benzene and substituted derivatives; N-acyl-alpha amino acids; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; 3-alkylindoles; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 299.139 229 3.823 731119917335509395 731117589807105162 1163 +1 C14H23N5O5 [M + H]+ C14H24N5O5+ Carbohydrates 0.986 Nucleosides 0.979 Purine nucleosides 0.954 Nucleosides, nucleotides, and analogues 0.781 5'-deoxyribonucleosides 0.509 5'-deoxyribonucleosides 0.509 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Imidazoles; Alcohols and polyols; Purines and purine derivatives; Organic acids and derivatives; Organonitrogen compounds; Primary alcohols; Nucleosides, nucleotides, and analogues; Organooxygen compounds; Azoles; Monosaccharides; Secondary alcohols; Imidazopyrimidines; Carbonyl compounds; Glycosyl compounds; Glycosylamines; Substituted imidazoles; N-substituted imidazoles; Amines; Primary amines; Tetrahydrofurans; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; 5'-deoxyribonucleosides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 342.176 229 3.825 731119891712506004 731117589844853902 1164 +1 C15H18O8 [M + Na]+ C15H18NaO8+ Shikimates and Phenylpropanoids 0.822 Phenolic acids (C6-C1) 0.603 Simple phenolic acids 0.720 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.988 Glycosyl compounds 0.849 Phenolic glycosides 0.804 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Monocarboxylic acids and derivatives; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; Phenoxy compounds; Chemical entities 349.090 229 3.825 731119891045611657 731117589882602642 1165 +1 C13H12N2O4 [M + H]+ C13H13N2O4+ Alkaloids 0.862 Anthranilic acid alkaloids 0.435 Quinazoline alkaloids 0.399 Organic acids and derivatives 0.994 Carboxylic acids and derivatives 0.990 Amino acids, peptides, and analogues 0.625 Amino acids and derivatives 0.623 Alpha amino acids and derivatives 0.698 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 261.087 230 3.826 731119897836189901 731117589924545686 1166 +1 C18H20O5 [M + Na]+ C18H20NaO5+ Terpenoids 0.639 Sesquiterpenoids 0.164 Cinnamic acids and derivatives 0.073 Benzenoids 0.881 Phenol ethers 0.598 Anisoles 0.638 Anisoles 0.638 Organic compounds; Lipids and lipid-like molecules; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 339.119 230 3.826 731119896074582188 731117589962294426 1167 +1 C15H18O8 [M + H3N + H]+ C15H22NO8+ Shikimates and Phenylpropanoids 0.871 Phenylpropanoids (C6-C3) 0.838 Cinnamic acids and derivatives 0.819 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.993 Glycosyl compounds 0.872 Phenolic glycosides 0.878 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Styrenes; Coumaric acids and derivatives; Alcohols and polyols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Cinnamic acids and derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Hydroxycinnamic acids and derivatives; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Cinnamic acids; Coumaric acids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; Phenoxy compounds; Chemical entities 344.135 230 3.829 731119898192705753 731117590004237470 1168 +1 C19H29NO11 [M + H]+ C19H30NO11+ Amino acids and Peptides 0.834 Amino acid glycosides 0.838 Cyanogenic glycosides 0.930 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.844 Monosaccharides 0.713 Hexoses 0.559 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 448.182 230 3.831 731119910645594481 731117590041986210 1169 +1 C23H29NO8 [M + H]+ C23H30NO8+ Alkaloids 0.980 Tyrosine alkaloids 0.993 Isoquinoline alkaloids 0.710 Organoheterocyclic compounds 1.000 Isoquinolines and derivatives 0.466 Benzylisoquinolines 0.549 Benzylisoquinolines 0.549 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Benzylisoquinolines; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Phenol ethers; Benzenoids; Tetrahydroisoquinolines; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 448.198 230 3.832 731119919331998120 731117590083929254 1170 +1 C24H31NO8 [M + H]+ C24H32NO8+ Alkaloids 0.992 Tyrosine alkaloids 0.996 Isoquinoline alkaloids 0.683 Organoheterocyclic compounds 1.000 Isoquinolines and derivatives 0.427 Benzylisoquinolines 0.608 Benzylisoquinolines 0.608 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Benzylisoquinolines; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Phenol ethers; Benzenoids; Tetrahydroisoquinolines; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 462.213 230 3.835 731119901606869270 731117590125872298 1171 +1 C33H40O20 [M + H]+ C33H41O20+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.999 Flavones 0.995 Phenylpropanoids and polyketides 0.995 Flavonoids 0.987 Flavonoid glycosides 0.983 Flavonoid O-glycosides 0.574 Flavonoid O-glycosides 0.574 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Disaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 757.220 230 3.841 731120067416095782 731117590167815342 1172 +1 C36H37N3O13 [M + K]+ C36H37KN3O13+ Carbohydrates 0.618 Nucleosides 0.651 Pyrimidine nucleosides 0.749 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.742 Glycosyl compounds 0.646 Glycosyl compounds 0.646 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Organic carbonic acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Benzoic acid esters; Monosaccharides; Acetals; Carbonyl compounds; Glycosyl compounds; Benzene and substituted derivatives; Phenol ethers; Methoxybenzoic acids and derivatives; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 758.194 231 3.844 731119925870918097 731117590218146994 1173 +1 C18H28N2O4 [M + H]+ C18H29N2O4+ Amino acids and Peptides 0.797 Small peptides 0.454 Dipeptides 0.735 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.979 Amino acids and derivatives 0.978 Tyrosine and derivatives 0.828 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenols; Phenethylamines; Amphetamines and derivatives; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; N-acyl-alpha amino acids; Benzenoids; Amines; Primary amines; Phenylpropanoic acids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Tyrosine and derivatives; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 337.213 231 3.855 731119904538687789 731117590260090038 1174 +1 C11H14O5 [M + H]+ C11H15O5+ Polyketides 0.429 Aromatic polyketides 0.246 Simple phenolic acids 0.091 Benzenoids 1.000 Benzene and substituted derivatives 0.999 Benzoic acids and derivatives 0.972 Hydroxybenzoic acid derivatives 0.915 Gallic acid and derivatives 0.884 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Benzoic acids and derivatives; Methoxyphenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hydroxybenzoic acid derivatives; Gallic acid and derivatives; Benzoic acid esters; Benzene and substituted derivatives; Phenol ethers; Methoxybenzoic acids and derivatives; M-methoxybenzoic acids and derivatives; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; p-Hydroxybenzoic acid esters; p-Hydroxybenzoic acid alkyl esters; Phenoxy compounds; Chemical entities 227.092 231 3.857 731119905503377730 731117590302033082 1175 +2 C20H27N5O6 [M + H]+ C20H28N5O6+ Alkaloids 0.653 Nucleosides 0.119 Quinazoline alkaloids 0.078 Benzenoids 0.997 Benzene and substituted derivatives 0.960 Methoxybenzenes 0.975 Dimethoxybenzenes 0.675 Dimethoxybenzenes 0.675 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Pyrimidones; Organooxygen compounds; Diazines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 434.203 231 3.857 731119925103360455 731117590343976126 1176 +1 C17H24O10 [M + H]+ C17H25O10+ Terpenoids 0.534 Phloroglucinols 0.694 Acyl phloroglucinols 0.810 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.993 Glycosyl compounds 0.942 Phenolic glycosides 0.660 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; Phenoxy compounds; Chemical entities 389.145 232 3.859 731119912520448380 731117590419473606 1178 +1 C39H33N3O13 [M + Na]+ C39H33N3NaO13+ Carbohydrates 0.368 Polycyclic aromatic polyketides 0.491 Anthraquinones and anthrones 0.373 Organic oxygen compounds 0.999 Organooxygen compounds 0.997 Carbohydrates and carbohydrate conjugates 0.531 Glycosyl compounds 0.596 Glycosyl compounds 0.596 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 774.188 232 3.860 731120278339255765 731117590461416650 1179 +1 C19H26N2O8S [M + H]+ C19H27N2O8S+ Amino acids and Peptides 0.891 β-lactams 0.896 Cephalosporins 0.262 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.998 Amino acids, peptides, and analogues 0.975 Amino acids and derivatives 0.975 Alpha amino acids 0.804 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Azetidines; Lactams; Beta lactams; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Amino acids and derivatives; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; Thioethers; Carboxylic acids; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Alpha amino acids; Amines; Primary amines; Sulfenyl compounds; Dialkylthioethers; Organic oxides; Hydrocarbon derivatives; Amino acids; Cysteine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 443.149 232 3.863 731119928546884071 731117590499165390 1180 +3 C15H26O10 [M + H3N + H]+ C15H30NO10+ Fatty acids 0.954 Fatty acyl glycosides 0.993 Fatty acyl glycosides of mono- and disaccharides 0.894 Lipids and lipid-like molecules 0.996 Saccharolipids 0.986 Saccharolipids 0.986 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Short-chain hydroxy acids and derivatives; Organooxygen compounds; Fatty acid esters; Branched fatty acids; Hydroxy fatty acids; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Heterocyclic fatty acids; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Methyl-branched fatty acids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 384.187 232 3.868 731119924386134461 731117590545302738 1181 +1 C15H26O10 [M - H2O + H]+ C15H25O9+ Fatty acids 0.944 Fatty acyl glycosides 0.991 Fatty acyl glycosides of mono- and disaccharides 0.867 Lipids and lipid-like molecules 0.997 Saccharolipids 0.990 Saccharolipids 0.990 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Short-chain hydroxy acids and derivatives; Organooxygen compounds; Fatty acid esters; Branched fatty acids; Hydroxy fatty acids; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Heterocyclic fatty acids; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Methyl-branched fatty acids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 349.150 232 3.870 731119931180907017 731117590620800214 1182 +2 C27H29N5O5 [M + H]+ C27H30N5O5+ Alkaloids 0.879 Tryptophan alkaloids 0.563 Carboline alkaloids 0.112 Organic acids and derivatives 0.953 Carboxylic acids and derivatives 0.904 Amino acids, peptides, and analogues 0.513 Amino acids and derivatives 0.508 Amino acids and derivatives 0.508 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrroles; Alkyl aryl ethers; Anisoles; Indoles and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Substituted pyrroles; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Indoles; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 504.223 232 3.871 731119930887305726 731117590700491998 1185 +1 C13H15NO2 [M + H]+ C13H16NO2+ Alkaloids 0.996 Tyrosine alkaloids 0.947 Isoquinoline alkaloids 0.406 Benzenoids 0.947 Phenols 0.855 1-hydroxy-2-unsubstituted benzenoids 0.802 1-hydroxy-2-unsubstituted benzenoids 0.802 Organic compounds; Organoheterocyclic compounds; Phenols; Organonitrogen compounds; Organooxygen compounds; Benzenoids; Amines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 218.118 232 3.872 731119933831707174 731117590775989478 1187 +1 C19H19NO7 [M + H]+ C19H20NO7+ Amino acids and Peptides 0.230 Tyrosine alkaloids 0.290 Dipeptides 0.125 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.990 Amino acids and derivatives 0.989 Tyrosine and derivatives 0.928 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenols; Catechols; Phenethylamines; Amphetamines and derivatives; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Benzenediols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; N-acyl-alpha amino acids; Benzenoids; Phenylpropanoic acids; Organic oxides; Hydrocarbon derivatives; Tyrosine and derivatives; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 374.124 232 3.872 731119944590096988 731117590738240738 1186 +1 C15H26O10 [M + Na]+ C15H26NaO10+ Fatty acids 0.944 Fatty acyl glycosides 0.985 Fatty acyl glycosides of mono- and disaccharides 0.828 Lipids and lipid-like molecules 0.985 Saccharolipids 0.866 Saccharolipids 0.866 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Short-chain hydroxy acids and derivatives; Organooxygen compounds; Fatty acid esters; Branched fatty acids; Hydroxy fatty acids; Dicarboxylic acids and derivatives; Hydroxy acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Heterocyclic fatty acids; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Methyl-branched fatty acids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 389.143 232 3.872 731119949442906738 731117590813738218 1188 +1 C12H18O9 [M + H]+ C12H19O9+ Carbohydrates 0.955 Saccharides 0.973 Disaccharides 0.705 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.981 Monosaccharides 0.767 Hexoses 0.556 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Monocarboxylic acids and derivatives; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 307.103 232 3.874 731119932753771027 731117590851486958 1189 +1 C19H21Cl2NO4 [M + Na]+ C19H21Cl2NNaO4+ Polyketides 0.182 Tyrosine alkaloids 0.022 Isoquinoline alkaloids 0.006 Benzenoids 0.995 Benzene and substituted derivatives 0.965 2-phenoxypropionic acid esters 0.540 2-phenoxypropionic acid esters 0.540 Organic compounds; Halobenzenes; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Phenoxyacetic acid derivatives; Aryl chlorides; Carboxylic acid derivatives; Chlorobenzenes; Monocarboxylic acids and derivatives; Carboxylic acid esters; Organochlorides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dichlorobenzenes; Aryl halides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 2-phenoxypropionic acid esters; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 420.072 232 3.875 731121180332723485 731117590931178742 1191 +1 C20H33N5O8 [M + Na]+ C20H33N5NaO8+ Alkaloids 0.703 Pseudoalkaloids (transamidation) 0.588 Purine alkaloids 0.146 Organoheterocyclic compounds 0.957 Imidazopyrimidines 0.549 Purines and purine derivatives 0.568 Purines and purine derivatives 0.568 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Alcohols and polyols; Purines and purine derivatives; Organic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Diazines; Secondary alcohols; Imidazopyrimidines; Polyols; Amines; Primary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 494.224 233 3.875 731119947400280679 731117590973121786 1192 +1 C27H30O16 [M + Na]+ C27H30NaO16+ Shikimates and Phenylpropanoids 0.981 Flavonoids 0.968 Flavones 0.926 Phenylpropanoids and polyketides 0.952 Flavonoids 0.826 Flavonoid glycosides 0.795 Flavonoid C-glycosides 0.637 Flavonoid C-glycosides 0.637 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Disaccharides; Flavones; Acetals; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 633.143 233 3.876 731120310757031589 731117591010870526 1193 +1 C27H30O16 [M + H]+ C27H31O16+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.998 Flavonols 0.840 Phenylpropanoids and polyketides 0.988 Flavonoids 0.992 Flavonoid glycosides 0.991 Flavonoid O-glycosides 0.962 Flavonoid-3-O-glycosides 0.934 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Disaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid-3-O-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 611.162 233 3.876 731120004073716553 731117591048619266 1194 +1 C17H19NO3 [M + H]+ C17H20NO3+ Alkaloids 0.999 Tyrosine alkaloids 1.000 Isoquinoline alkaloids 0.994 Organoheterocyclic compounds 0.993 Isoquinolines and derivatives 0.975 Benzylisoquinolines 0.995 Benzylisoquinolines 0.995 Organic compounds; Organoheterocyclic compounds; Benzylisoquinolines; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Dialkylamines; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Secondary amines; Tertiary amines; Isoquinolines and derivatives; Tetrahydroisoquinolines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 286.144 233 3.877 731119986797378273 731117591086368006 1195 +1 C21H18O11 [M + H]+ C21H19O11+ Shikimates and Phenylpropanoids 0.706 Flavonoids 0.319 Flavones 0.582 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.570 Glycosyl compounds 0.531 Phenolic glycosides 0.569 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Pyranones and derivatives; Monocarboxylic acids and derivatives; Dialkyl ethers; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; C-glycosyl compounds; Polyols; Benzenoids; 1-benzopyrans; 2-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 447.093 233 3.877 731119995236317978 731117591199614218 1196 +1 C27H28O16 [M + H]+ C27H29O16+ Shikimates and Phenylpropanoids 0.898 Flavonoids 0.786 Flavones 0.555 Phenylpropanoids and polyketides 0.660 Flavonoids 0.599 Flavonoid glycosides 0.682 Flavonoid glycosides 0.682 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Flavones; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 609.146 233 3.877 731121356829036812 731117591241557262 1197 +1 C16H18O10 [M + Na]+ C16H18NaO10+ Shikimates and Phenylpropanoids 0.951 Phenylpropanoids (C6-C3) 0.993 Cinnamic acids and derivatives 0.995 Phenylpropanoids and polyketides 0.988 Cinnamic acids and derivatives 0.996 Hydroxycinnamic acids and derivatives 0.990 Hydroxycinnamic acid esters 0.995 Coumaric acid esters 0.996 Organic compounds; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alcohols and polyols; Phenols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Coumaric acid esters; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Cyclic alcohols and derivatives; Hydroxycinnamic acids and derivatives; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Hydroxycinnamic acid esters; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 393.080 233 3.878 731120013431208812 731117591279306002 1198 +1 C17H33NO10 [M + H]+ C17H34NO10+ Carbohydrates 0.976 Aminosugars and aminoglycosides 0.656 Aminosugars 0.678 Organic acids and derivatives 0.783 Carboxylic acids and derivatives 0.847 Amino acids, peptides, and analogues 0.693 Amino acids and derivatives 0.691 Amino acids 0.835 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Ethers; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hydroxy fatty acids; Amino acids and derivatives; Monoalkylamines; Hydroxy acids and derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; 1,2-aminoalcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Amines; Primary amines; Alkanolamines; Aminosaccharides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 412.219 233 3.880 731120016757291907 731117591317054742 1199 +1 C12H18O9 [M - H2O + H]+ C12H17O8+ Carbohydrates 0.822 Saccharides 0.902 Disaccharides 0.758 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.990 Glycosyl compounds 0.770 O-glycosyl compounds 0.794 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Monocarboxylic acids and derivatives; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 289.092 233 3.880 731120001435499313 731117591354803482 1200 +1 C8H4O8 [M + H]+ C8H5O8+ Shikimates and Phenylpropanoids 0.956 Phenolic acids (C6-C1) 0.990 Simple phenolic acids 0.873 Benzenoids 0.882 Benzene and substituted derivatives 0.822 Benzoic acids and derivatives 0.810 Hydroxybenzoic acid derivatives 0.591 Hydroxybenzoic acid derivatives 0.591 Organic compounds; Phenols; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Carboxylic acids; Hydroxybenzoic acid derivatives; Benzene and substituted derivatives; Benzenoids; Benzoic acids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 228.998 233 3.880 731119952345365117 731117591392552222 1201 +1 C10H7FN2O3 [M + K]+ C10H7FKN2O3+ Alkaloids 0.885 Anthranilic acid alkaloids 0.858 Benzodiazepine alkaloids 0.226 Organohalogen compounds 1.000 Aryl halides 0.989 Aryl fluorides 0.993 Aryl fluorides 0.993 Organic compounds; Organoheterocyclic compounds; Lactams; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl fluorides; Organofluorides; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 261.009 233 3.883 731121188364815690 731117591463855394 1202 +1 C18H24O13 [M + H3N + H]+ C18H28NO13+ Shikimates and Phenylpropanoids 0.679 Monoterpenoids 0.788 Secoiridoid monoterpenoids 0.489 Phenylpropanoids and polyketides 0.331 Tannins 0.669 Hydrolyzable tannins 0.699 Hydrolyzable tannins 0.699 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Benzoic acids and derivatives; Methoxyphenols; Tannins; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hydroxybenzoic acid derivatives; Gallic acid and derivatives; Benzoic acid esters; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Hydrolyzable tannins; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Methoxybenzoic acids and derivatives; M-methoxybenzoic acids and derivatives; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; p-Hydroxybenzoic acid esters; p-Hydroxybenzoic acid alkyl esters; Phenoxy compounds; Chemical entities 466.156 233 3.889 731119940790057537 731117591505798438 1203 +1 C19H23NO3 [M + H]+ C19H24NO3+ Alkaloids 0.999 Tyrosine alkaloids 1.000 Isoquinoline alkaloids 0.991 Organoheterocyclic compounds 0.989 Isoquinolines and derivatives 0.979 Benzylisoquinolines 0.993 Benzylisoquinolines 0.993 Organic compounds; Organoheterocyclic compounds; Benzylisoquinolines; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Isoquinolines and derivatives; Tetrahydroisoquinolines; Aralkylamines; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 314.176 233 3.890 731121191867059563 731117591577101610 1204 +2 C12H22N6O4 [M + H]+ C12H23N6O4+ Alkaloids 0.409 Nucleosides 0.102 Imidazole alkaloids 0.063 Benzenoids 0.156 Phenol ethers 0.613 Phenol ethers 0.613 Organic compounds; Organoheterocyclic compounds; Triazines; Alkyl aryl ethers; Alcohols and polyols; Ethers; Organonitrogen compounds; Organooxygen compounds; Aminotriazines; Phenol ethers; Amines; Primary amines; Tertiary amines; 1,3,5-triazines; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Alkoxy-S-triazines; Organic nitrogen compounds; Chemical entities 315.179 234 3.893 731119954236996233 731117591627433262 1205 +1 C26H39N5O10S [M + H]+ C26H40N5O10S+ Amino acids and Peptides 0.617 Aminosugars and aminoglycosides 0.414 Aminoglycosides 0.529 Organic acids and derivatives 0.897 Carboxylic acids and derivatives 0.862 Amino acids, peptides, and analogues 0.620 Amino acids and derivatives 0.616 Cysteine and derivatives 0.508 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Hydroxy fatty acids; Amino acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Monosaccharides; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; Polyols; Amines; Primary amines; Sulfenyl compounds; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Amino acids; Cysteine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 614.249 234 3.894 731119978673011392 731117591665182002 1206 +1 C18H24O13 [M + H]+ C18H25O13+ Shikimates and Phenylpropanoids 0.839 Phenolic acids (C6-C1) 0.584 Simple phenolic acids 0.247 Phenylpropanoids and polyketides 0.359 Tannins 0.579 Hydrolyzable tannins 0.637 Hydrolyzable tannins 0.637 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Benzoic acids and derivatives; Methoxyphenols; Tannins; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Hydroxybenzoic acid derivatives; Gallic acid and derivatives; Benzoic acid esters; Monosaccharides; Acetals; Secondary alcohols; Hydrolyzable tannins; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Methoxybenzoic acids and derivatives; M-methoxybenzoic acids and derivatives; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; p-Hydroxybenzoic acid esters; p-Hydroxybenzoic acid alkyl esters; Phenoxy compounds; Chemical entities 449.130 234 3.895 731119969982413470 731117591707125046 1207 +1 C17H22N2O9S2 [M + H]+ C17H23N2O9S2+ Alkaloids 0.922 Tyrosine alkaloids 0.888 Phenylethylamines 0.256 Benzenoids 0.995 Benzene and substituted derivatives 0.934 Benzenesulfonamides 0.809 Benzenesulfonamides 0.809 Organic compounds; Organosulfur compounds; Benzenesulfonamides; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organosulfonic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Organic sulfuric acids and derivatives; Monocarboxylic acids and derivatives; Sulfonyls; Organosulfonamides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aminosulfonyl compounds; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Benzenesulfonyl compounds; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 463.084 234 3.898 731119989678865144 731117591744873786 1208 +1 C16H23NO3S [M + H]+ C16H24NO3S+ Amino acids and Peptides 0.463 Sesquiterpenoids 0.229 Aminoacids 0.169 Organic acids and derivatives 0.991 Carboxylic acids and derivatives 0.989 Amino acids, peptides, and analogues 0.964 Amino acids and derivatives 0.964 Alpha amino acids 0.653 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monocarboxylic acids and derivatives; Thioethers; Carboxylic acids; Carbonyl compounds; Alpha amino acids; Sulfenyl compounds; Dialkylthioethers; Organic oxides; Hydrocarbon derivatives; Cysteine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 310.148 234 3.898 731121205385301464 731117591782622526 1209 +1 C20H21NO5 [M + H]+ C20H22NO5+ Alkaloids 0.941 Tyrosine alkaloids 0.988 Isoquinoline alkaloids 0.589 Organoheterocyclic compounds 0.960 Benzodioxoles 0.862 Benzodioxoles 0.862 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Acetals; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 356.150 234 3.899 731119991796988675 731117591824565570 1210 +1 C29H39NO12 [M + H]+ C29H40NO12+ Alkaloids 0.664 Tyrosine alkaloids 0.266 Pyridine alkaloids 0.138 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.980 Glycosyl compounds 0.955 O-glycosyl compounds 0.933 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Benzoic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; p-Hydroxybenzoic acid esters; p-Hydroxybenzoic acid alkyl esters; Organic nitrogen compounds; Chemical entities 594.256 234 3.905 731121213635497488 731117591908451658 1212 +1 C18H19NO3 [M + H]+ C18H20NO3+ Alkaloids 0.999 Tyrosine alkaloids 1.000 Isoquinoline alkaloids 0.979 Organoheterocyclic compounds 0.994 Isoquinolines and derivatives 0.862 Benzylisoquinolines 0.942 Benzylisoquinolines 0.942 Organic compounds; Organoheterocyclic compounds; Benzylisoquinolines; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Isoquinolines and derivatives; Tetrahydroisoquinolines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 298.144 234 3.907 731119972012456618 731117591954589006 1213 +1 C26H30O15 [M - H2O + H]+ C26H29O14+ Shikimates and Phenylpropanoids 0.999 Flavonoids 0.993 Flavones 0.996 Phenylpropanoids and polyketides 0.995 Flavonoids 0.898 Flavonoid glycosides 0.930 Flavonoid C-glycosides 0.942 Flavonoid 8-C-glycosides 0.907 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Monosaccharides; Flavones; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid 8-C-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 565.156 235 3.910 731120119664540834 731117592034280790 1215 +1 C15H12O6 [M + H]+ C15H13O6+ Shikimates and Phenylpropanoids 0.986 Isoflavonoids 0.804 Pterocarpan 0.690 Phenylpropanoids and polyketides 0.754 Isoflavonoids 0.677 Isoflavans 0.652 Isoflavanols 0.785 Isoflavanols 0.785 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Ethers; Phenylpropanoids and polyketides; Benzodioxoles; Organooxygen compounds; Isoflavans; Acetals; Isoflavanols; Polyols; Benzenoids; Isoflavonoids; 1-benzopyrans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 289.071 235 3.910 731120143945366753 731117591996532050 1214 +1 C22H18O9 [M + H]+ C22H19O9+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.994 Proanthocyanins 0.929 Phenylpropanoids and polyketides 0.995 Flavonoids 0.998 Flavans 0.998 Flavan-3-ols 0.998 Catechins 0.985 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Catechols; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Flavonoids; Flavans; Benzenediols; Catechins; Secondary alcohols; Benzene and substituted derivatives; Polyols; Benzenoids; 3-hydroxyflavonoids; 3'-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; Flavan-3-ols; 1-benzopyrans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 427.103 235 3.910 731120061753785349 731117592080418138 1216 +1 C16H31NO11 [M + H]+ C16H32NO11+ Amino acids and Peptides 0.968 Amino acid glycosides 0.986 Cyanogenic glycosides 0.990 Lipids and lipid-like molecules 0.936 Saccharolipids 0.841 Saccharolipids 0.841 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty acid esters; Branched fatty acids; Hydroxy fatty acids; Dicarboxylic acids and derivatives; Nitriles; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Heterocyclic fatty acids; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 414.198 235 3.910 731119998340102949 731117592118166878 1217 +1 C26H30O15 [M + H]+ C26H31O15+ Polyketides 0.731 Phloroglucinols 0.797 Acyl phloroglucinols 0.617 Phenylpropanoids and polyketides 0.777 Linear 1,3-diarylpropanoids 0.540 Chalcones and dihydrochalcones 0.566 2'-Hydroxy-dihydrochalcones 0.594 2'-Hydroxy-dihydrochalcones 0.594 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Ketones; Alcohols and polyols; Phenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Benzoyl derivatives; Organooxygen compounds; Butyrophenones; Phloroglucinols and derivatives; Dialkyl ethers; Benzenetriols and derivatives; Hexoses; Monosaccharides; Chalcones and dihydrochalcones; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; C-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Acylphloroglucinols and derivatives; Linear 1,3-diarylpropanoids; 2'-Hydroxy-dihydrochalcones; Aryl ketones; Aryl alkyl ketones; Vinylogous acids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Phenylketones; Alkyl-phenylketones; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 583.167 235 3.913 731120266423238000 731117592164304226 1218 +1 C21H32O9 [M + H]+ C21H33O9+ Terpenoids 0.953 Sesquiterpenoids 0.898 Guaiane sesquiterpenoids 0.643 Lipids and lipid-like molecules 0.853 Prenol lipids 0.779 Terpene glycosides 0.633 Terpene glycosides 0.633 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Monocarboxylic acids and derivatives; Hexoses; Monosaccharides; Sesquiterpene lactones; Sesquiterpenoids; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 429.213 235 3.914 731120014945352567 731117592243996010 1220 +1 C15H22O4 [M + H]+ C15H23O4+ Terpenoids 0.994 Sesquiterpenoids 0.974 Guaiane sesquiterpenoids 0.336 Lipids and lipid-like molecules 0.830 Prenol lipids 0.819 Terpene lactones 0.539 Sesquiterpene lactones 0.523 Sesquiterpene lactones 0.523 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Alcohols and polyols; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Terpene lactones; Cyclic alcohols and derivatives; Sesquiterpene lactones; Sesquiterpenoids; Secondary alcohols; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 267.159 235 3.914 731121218135985723 731117592202052966 1219 +1 C30H26O12 [M + Na]+ C30H26NaO12+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.995 Proanthocyanins 0.997 Phenylpropanoids and polyketides 0.998 Flavonoids 0.999 Biflavonoids and polyflavonoids 0.921 Biflavonoids and polyflavonoids 0.921 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Catechols; Tannins; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Flavonoids; Flavans; Proanthocyanidins; Benzenediols; Catechins; Biflavonoids and polyflavonoids; Secondary alcohols; Benzene and substituted derivatives; Polyols; Benzenoids; 3-hydroxyflavonoids; 3'-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; Flavan-3-ols; 1-benzopyrans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; B-type proanthocyanidins; Chemical entities 601.133 235 3.914 731120056913558511 731117592290133358 1221 +1 C20H22N2O2 [M + H]+ C20H23N2O2+ Alkaloids 0.979 Tryptophan alkaloids 0.865 Simple indole alkaloids 0.534 Organoheterocyclic compounds 0.961 Indoles and derivatives 0.640 Indoles 0.618 3-alkylindoles 0.808 3-alkylindoles 0.808 Organic compounds; Organoheterocyclic compounds; Pyrroles; Phenols; Indoles and derivatives; Organonitrogen compounds; Organooxygen compounds; Quaternary ammonium salts; Benzenoids; Amines; Indoles; Organic cations; Aralkylamines; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; 3-alkylindoles; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 323.176 235 3.914 731119993986415374 731117592327882098 1222 +1 C30H26O12 [M + H]+ C30H27O12+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.996 Proanthocyanins 0.999 Phenylpropanoids and polyketides 0.999 Flavonoids 1.000 Biflavonoids and polyflavonoids 0.948 Biflavonoids and polyflavonoids 0.948 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Catechols; Tannins; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Flavonoids; Flavans; Proanthocyanidins; Benzenediols; Catechins; Biflavonoids and polyflavonoids; Secondary alcohols; Benzene and substituted derivatives; Polyols; Benzenoids; 3-hydroxyflavonoids; 3'-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; Flavan-3-ols; 1-benzopyrans; Oxacyclic compounds; Hydrocarbon derivatives; Ketals; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; B-type proanthocyanidins; Chemical entities 579.150 235 3.914 731120113406639255 731117592382408054 1223 +2 C14H12N2O6S [M + H]+ C14H13N2O6S+ Alkaloids 0.667 Flavonoids 0.055 Simple coumarins 0.029 Benzenoids 0.973 Benzene and substituted derivatives 0.839 Benzenesulfonyl compounds 0.764 Benzenesulfonyl compounds 0.764 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Phenols; Organic acids and derivatives; Organosulfonic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Sulfonyls; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Benzenesulfonyl compounds; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 337.048 235 3.915 731120133858065582 731117592424351098 1224 +1 C17H19N5O8S [M + Na]+ C17H19N5NaO8S+ Amino acids and Peptides 0.763 β-lactams 0.846 Cephalosporins 0.323 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.980 Amino acids, peptides, and analogues 0.876 Amino acids and derivatives 0.876 N-acyl-alpha amino acids and derivatives 0.821 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyridines and derivatives; Azetidines; Lactams; Beta lactams; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Thioethers; Carboxylic acids; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 476.083 235 3.915 731120044209011640 731117592466294142 1225 +1 C21H30O22 [M + K]+ C21H30KO22+ Shikimates and Phenylpropanoids 0.996 Flavonoids 0.991 Flavonols 0.886 Phenylpropanoids and polyketides 0.961 Flavonoids 0.886 Flavonoid glycosides 0.825 Flavonoid O-glycosides 0.797 Flavonoid-3-O-glycosides 0.762 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Monosaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; 3'-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid-3-O-glycosides; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 673.088 235 3.915 731120273670995356 731117592508237186 1226 +1 C26H30O15 [M + Na]+ C26H30NaO15+ Polyketides 0.788 Phloroglucinols 0.740 Acyl phloroglucinols 0.624 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.991 Glycosyl compounds 0.978 Phenolic glycosides 0.987 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Ketones; Alcohols and polyols; Phenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Benzoyl derivatives; Organooxygen compounds; Phloroglucinols and derivatives; Dialkyl ethers; Benzenetriols and derivatives; Hexoses; Monosaccharides; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; C-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Aryl ketones; Aryl alkyl ketones; Vinylogous acids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Phenylketones; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 605.149 235 3.916 731121017065245342 731117592545985926 1227 +1 C16H30O8 [M + Na]+ C16H30NaO8+ Terpenoids 0.815 Monoterpenoids 0.684 Fatty acyl glycosides of mono- and disaccharides 0.651 Lipids and lipid-like molecules 0.930 Fatty Acyls 0.705 Fatty acyl glycosides 0.627 Alkyl glycosides 0.547 Alkyl glycosides 0.547 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Polyols; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 373.184 235 3.916 731120276103691700 731117592583734666 1228 +1 C30H22O12 [M + H]+ C30H23O12+ Shikimates and Phenylpropanoids 0.999 Flavonoids 0.976 Proanthocyanins 0.993 Phenylpropanoids and polyketides 0.994 Flavonoids 0.996 Biflavonoids and polyflavonoids 0.900 Biflavonoids and polyflavonoids 0.900 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Catechols; Tannins; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Flavonoids; Flavans; Proanthocyanidins; Benzenediols; Catechins; Biflavonoids and polyflavonoids; Secondary alcohols; Benzene and substituted derivatives; Polyols; Benzenoids; 3-hydroxyflavonoids; 3'-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; Flavan-3-ols; 1-benzopyrans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; B-type proanthocyanidins; Chemical entities 575.119 235 3.917 731121185193921832 731117592621483406 1229 +1 C16H17NO3 [M + H]+ C16H18NO3+ Alkaloids 0.999 Tyrosine alkaloids 1.000 Isoquinoline alkaloids 0.993 Organoheterocyclic compounds 0.989 Isoquinolines and derivatives 0.883 Benzylisoquinolines 0.972 Benzylisoquinolines 0.972 Organic compounds; Organoheterocyclic compounds; Benzylisoquinolines; Phenols; Catechols; Organonitrogen compounds; Organooxygen compounds; Dialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Secondary amines; Isoquinolines and derivatives; Tetrahydroisoquinolines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 272.128 235 3.918 731120045731544002 731117592663426450 1230 +1 C30H24O12 [M - H2O + H]+ C30H23O11+ Shikimates and Phenylpropanoids 0.999 Flavonoids 0.985 Proanthocyanins 0.998 Phenylpropanoids and polyketides 0.997 Flavonoids 0.999 Biflavonoids and polyflavonoids 0.936 Biflavonoids and polyflavonoids 0.936 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Catechols; Tannins; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Flavonoids; Flavans; Proanthocyanidins; Benzenediols; Catechins; Biflavonoids and polyflavonoids; Secondary alcohols; Benzene and substituted derivatives; Polyols; Benzenoids; 3-hydroxyflavonoids; 3'-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; Flavan-3-ols; 1-benzopyrans; Oxacyclic compounds; Hydrocarbon derivatives; Ketals; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; B-type proanthocyanidins; A-type proanthocyanidins; Chemical entities 559.124 235 3.918 731121132312136792 731117592701175190 1231 +1 C26H25N3O11 [M + Na]+ C26H25N3NaO11+ Shikimates and Phenylpropanoids 0.998 Flavonoids 0.992 Proanthocyanins 0.982 Phenylpropanoids and polyketides 0.994 Flavonoids 0.999 Biflavonoids and polyflavonoids 0.847 Biflavonoids and polyflavonoids 0.847 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Catechols; Tannins; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Flavonoids; Flavans; Proanthocyanidins; Benzenediols; Catechins; Biflavonoids and polyflavonoids; Secondary alcohols; Benzene and substituted derivatives; Polyols; Benzenoids; 3-hydroxyflavonoids; 3'-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; Flavan-3-ols; 1-benzopyrans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; B-type proanthocyanidins; Chemical entities 578.140 235 3.918 731120325671976652 731117592751506842 1232 +1 C19H14N4O4 [M + H]+ C19H15N4O4+ Alkaloids 0.681 Tryptophan alkaloids 0.161 Pyrroloquinoline alkaloids 0.405 Benzenoids 0.967 Phenols 0.532 1-hydroxy-2-unsubstituted benzenoids 0.523 1-hydroxy-2-unsubstituted benzenoids 0.523 Organic compounds; Organoheterocyclic compounds; Phenols; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Nitriles; Monoalkylamines; Ketene acetals; Carbonyl compounds; Benzenoids; Amines; Primary amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 363.109 235 3.919 731120059933457402 731117592789255582 1233 +1 C30H24O12 [M + H]+ C30H25O12+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.994 Proanthocyanins 0.999 Phenylpropanoids and polyketides 0.998 Flavonoids 0.999 Biflavonoids and polyflavonoids 0.948 Biflavonoids and polyflavonoids 0.948 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Catechols; Tannins; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Flavonoids; Flavans; Proanthocyanidins; Benzenediols; Catechins; Biflavonoids and polyflavonoids; Secondary alcohols; Benzene and substituted derivatives; Polyols; Benzenoids; 3-hydroxyflavonoids; 3'-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; Flavan-3-ols; 1-benzopyrans; Oxacyclic compounds; Hydrocarbon derivatives; Ketals; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; B-type proanthocyanidins; A-type proanthocyanidins; Chemical entities 577.135 235 3.919 731121146010733687 731117592835392930 1234 +1 C30H22O12 [M + H3N + H]+ C30H26NO12+ Shikimates and Phenylpropanoids 0.999 Flavonoids 0.984 Proanthocyanins 0.997 Phenylpropanoids and polyketides 0.996 Flavonoids 0.998 Biflavonoids and polyflavonoids 0.925 Biflavonoids and polyflavonoids 0.925 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Catechols; Tannins; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Flavonoids; Flavans; Proanthocyanidins; Benzenediols; Catechins; Biflavonoids and polyflavonoids; Secondary alcohols; Benzene and substituted derivatives; Polyols; Benzenoids; 3-hydroxyflavonoids; 3'-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; Flavan-3-ols; 1-benzopyrans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; B-type proanthocyanidins; Chemical entities 592.146 235 3.921 731120638680302435 731117592877335974 1235 +1 C12H22O8 [M + H]+ C12H23O8+ Fatty acids 0.404 Fatty acyl glycosides 0.741 Fatty acyl glycosides of mono- and disaccharides 0.695 Lipids and lipid-like molecules 0.724 Fatty Acyls 0.699 Fatty acyl glycosides 0.715 Alkyl glycosides 0.638 Alkyl glycosides 0.638 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Polyols; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 295.140 236 3.925 731120137947511992 731117592915084714 1236 +1 C18H35NO8 [M + H]+ C18H36NO8+ Fatty acids 0.892 Fatty acyl glycosides 0.639 Sphingoid bases 0.297 Organic acids and derivatives 0.951 Carboxylic acids and derivatives 0.952 Amino acids, peptides, and analogues 0.765 Amino acids and derivatives 0.763 Amino acids 0.819 Organic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Medium-chain hydroxy acids and derivatives; Organooxygen compounds; Fatty acid esters; Hydroxy fatty acids; Amino acids and derivatives; Monoalkylamines; Hydroxy acids and derivatives; Amino fatty acids; Carboxylic acid derivatives; Carboxylic acids; Monosaccharides; Secondary alcohols; Beta hydroxy acids and derivatives; Carbonyl compounds; Polyols; Amines; Primary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 394.244 236 3.926 731120047803530200 731117592952833454 1237 +1 C12H22O8 [M + H3N + H]+ C12H26NO8+ Carbohydrates 0.543 Fatty acyl glycosides 0.769 Disaccharides 0.672 Lipids and lipid-like molecules 0.714 Fatty Acyls 0.721 Fatty acyl glycosides 0.704 Alkyl glycosides 0.597 Alkyl glycosides 0.597 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Polyols; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 312.166 236 3.927 731120139931417799 731117592990582194 1238 +1 C14H22N6O6 [M + H]+ C14H23N6O6+ Carbohydrates 0.990 Nucleosides 0.987 Purine nucleosides 0.907 Nucleosides, nucleotides, and analogues 0.875 Purine nucleosides 0.748 Purine nucleosides 0.748 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrimidines and pyrimidine derivatives; Imidazoles; Alcohols and polyols; Purines and purine derivatives; Organic acids and derivatives; Organonitrogen compounds; Primary alcohols; Nucleosides, nucleotides, and analogues; Pyrimidones; Organooxygen compounds; Azoles; Purine nucleosides; Purinones; Aminopyrimidines and derivatives; Diazines; Pentoses; 6-oxopurines; Monosaccharides; Secondary alcohols; Imidazopyrimidines; Glycosyl compounds; Glycosylamines; Polyols; Substituted imidazoles; N-substituted imidazoles; Amines; Primary amines; 6-aminopurines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 371.168 236 3.927 731120640592905087 731117593028330934 1239 +1 C27H47NO17 [M + H]+ C27H48NO17+ Carbohydrates 0.875 Saccharides 0.733 Cyanogenic glycosides 0.800 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.992 Oligosaccharides 0.559 Oligosaccharides 0.559 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Oligosaccharides; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 658.293 236 3.927 731120649405137857 731117593070273978 1240 +1 C14H15NO3 [M + H]+ C14H16NO3+ Amino acids and Peptides 0.810 Phenylpropanoids (C6-C3) 0.995 Cinnamic acid amides 0.994 Phenylpropanoids and polyketides 0.957 Cinnamic acids and derivatives 0.978 Hydroxycinnamic acids and derivatives 0.881 Coumaric acids and derivatives 0.580 Coumaric acids and derivatives 0.580 Organic compounds; Styrenes; Coumaric acids and derivatives; Phenols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 246.113 236 3.929 731120050286558180 731117593108022718 1241 +1 C15H29N5O4 [M + H]+ C15H30N5O4+ Alkaloids 0.945 Tyrosine alkaloids 0.716 Phenylethylamines 0.340 Benzenoids 0.904 Phenol ethers 0.654 Phenol ethers 0.654 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organonitrogen compounds; Organooxygen compounds; Dialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Secondary amines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 344.228 236 3.930 731120653490389987 731117593145771458 1242 +1 C26H32F3N3O5S [M + H]+ C26H33F3N3O5S+ Terpenoids 0.471 Oligopeptides 0.085 Open-chain polyketides 0.044 Organoheterocyclic compounds 0.746 Azoles 0.527 Azoles 0.527 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organosulfonic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Alkyl fluorides; Carboxylic acid derivatives; Sulfonyls; Organofluorides; Secondary carboxylic acid amides; Carbonyl compounds; Alkyl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 556.207 236 3.933 731120064207453200 731117593183520198 1243 +1 C18H24O12 [M + H]+ C18H25O12+ Shikimates and Phenylpropanoids 0.644 Coumarins 0.271 Simple coumarins 0.126 Lipids and lipid-like molecules 0.983 Saccharolipids 0.981 Saccharolipids 0.981 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Furans; Pyrans; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Pyranones and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 433.135 236 3.935 731120654769652730 731117593225463242 1244 +1 C13H15NO5 [M + H]+ C13H16NO5+ Amino acids and Peptides 0.903 Phenylpropanoids (C6-C3) 0.706 Dipeptides 0.206 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.997 Amino acids and derivatives 0.996 N-acyl-alpha amino acids 0.877 Organic compounds; Amino acids, peptides, and analogues; Styrenes; Coumaric acids and derivatives; Alpha amino acids and derivatives; Phenols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; N-acyl-alpha amino acids; Benzenoids; Cinnamic acid amides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 266.103 236 3.939 731120066187164699 731117593263211982 1245 +1 C18H24O12 [M + Na]+ C18H24NaO12+ Shikimates and Phenylpropanoids 0.313 Fatty acyl glycosides 0.154 Fatty acyl glycosides of mono- and disaccharides 0.069 Lipids and lipid-like molecules 0.993 Saccharolipids 0.989 Saccharolipids 0.989 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Pyrans; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Pyranones and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 455.117 236 3.941 731120071513930801 731117593300960722 1246 +1 C20H25NO4 [M + H]+ C20H26NO4+ Alkaloids 1.000 Tyrosine alkaloids 1.000 Isoquinoline alkaloids 0.972 Organoheterocyclic compounds 0.989 Isoquinolines and derivatives 0.970 Benzylisoquinolines 0.991 Benzylisoquinolines 0.991 Organic compounds; Organoheterocyclic compounds; Benzylisoquinolines; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Isoquinolines and derivatives; Tetrahydroisoquinolines; Aralkylamines; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 344.186 237 3.943 731122604361850163 731117593342903766 1247 +1 C20H29NO12 [M + H]+ C20H30NO12+ Amino acids and Peptides 0.993 Amino acid glycosides 0.998 Cyanogenic glycosides 0.998 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.996 Glycosyl compounds 0.985 Cyanogenic glycosides 0.838 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Cyanogenic glycosides; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 476.177 237 3.944 731120663913235524 731117593384846810 1248 +1 C13H17NO3 [M + H]+ C13H18NO3+ Alkaloids 0.998 Tyrosine alkaloids 0.967 Isoquinoline alkaloids 0.258 Organoheterocyclic compounds 0.962 Dihydroisoquinolines 0.530 Dihydroisoquinolines 0.530 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tertiary amines; Tetrahydroisoquinolines; Dihydroisoquinolines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 236.129 237 3.948 731120268386172283 731117593422595550 1249 +1 C27H29N5O8S [M + H]+ C27H30N5O8S+ Polyketides 0.279 Oligopeptides 0.410 Pyrimidine nucleosides 0.157 Organic acids and derivatives 0.993 Carboxylic acids and derivatives 0.947 Amino acids, peptides, and analogues 0.823 Amino acids and derivatives 0.818 N-acyl-alpha amino acids and derivatives 0.533 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Styrenes; Coumaric acids and derivatives; Alpha amino acids and derivatives; Pyrimidines and pyrimidine derivatives; Alcohols and polyols; Phenols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Organic carbonic acids and derivatives; Carboxylic acid amides; Cinnamic acids and derivatives; Ureas; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acid esters; Diazines; Hydroxycinnamic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid esters; Fatty Acyls; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 584.181 237 3.949 731120078929460284 731117593464538594 1250 +1 C15H22N2O3 [M + H]+ C15H23N2O3+ Alkaloids 0.741 Ornithine alkaloids 0.966 Polyamines 0.974 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.991 Amino acids, peptides, and analogues 0.605 Amino acids and derivatives 0.601 Amino acids and derivatives 0.601 Organic compounds; Amino acids, peptides, and analogues; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monoalkylamines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Primary amines; Cinnamic acid amides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 279.171 237 3.949 731120665528042574 731117593502287334 1251 +1 C20H23NO5 [M + H]+ C20H24NO5+ Alkaloids 0.860 Tyrosine alkaloids 0.991 Isoquinoline alkaloids 0.322 Benzenoids 0.996 Phenol ethers 0.923 Anisoles 0.906 Anisoles 0.906 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 358.165 237 3.950 731120081454431304 731117593548424682 1252 +1 C16H28O10 [M + Na]+ C16H28NaO10+ Terpenoids 0.856 Monoterpenoids 0.870 Pinane monoterpenoids 0.303 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.994 Disaccharides 0.926 Disaccharides 0.926 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 403.158 237 3.952 731120084004568147 731117593590367726 1253 +1 C16H13NO3 [M + H3N + H]+ C16H17N2O3+ Alkaloids 0.677 Anthranilic acid alkaloids 0.301 Simple coumarins 0.110 Benzenoids 0.998 Phenols 0.768 1-hydroxy-2-unsubstituted benzenoids 0.838 1-hydroxy-2-unsubstituted benzenoids 0.838 Organic compounds; Organoheterocyclic compounds; Phenols; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 285.124 237 3.953 731120945107765625 731117593632310770 1254 +1 C16H16N2O4 [M + H]+ C16H17N2O4+ Alkaloids 0.981 Tyrosine alkaloids 0.584 Isoquinoline alkaloids 0.068 Benzenoids 0.985 Phenols 0.951 Benzenediols 0.693 Catechols 0.579 Catechols 0.579 Organic compounds; Organoheterocyclic compounds; Phenols; Catechols; Organonitrogen compounds; Organooxygen compounds; Benzenediols; Benzene and substituted derivatives; Benzenoids; Amines; Secondary amines; Secondary alkylarylamines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 301.119 237 3.954 731121208531029497 731117593674253814 1255 +1 C21H35NO10 [M + H]+ C21H36NO10+ Amino acids and Peptides 0.868 Amino acid glycosides 0.928 Cyanogenic glycosides 0.949 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.978 Monosaccharides 0.896 Hexoses 0.675 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Monocarboxylic acids and derivatives; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 462.234 237 3.954 731121212565949956 731117593716196858 1256 +1 C18H21NO3 [M + H]+ C18H22NO3+ Alkaloids 1.000 Tyrosine alkaloids 1.000 Isoquinoline alkaloids 0.940 Alkaloids and derivatives 0.908 Aporphines 0.854 Aporphines 0.854 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Phenanthrenes and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Aporphines; Quinolines and derivatives; Benzoquinolines; Dialkylamines; Phenol ethers; Benzenoids; Amines; Secondary amines; Tetrahydroisoquinolines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 300.160 237 3.955 731120230029262136 731117593753945598 1257 +1 C20H33NO13 [M + H]+ C20H34NO13+ Terpenoids 0.460 Monoterpenoids 0.834 Cyanogenic glycosides 0.090 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.996 Glycosyl compounds 0.979 Phenolic glycosides 0.732 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; Phenoxy compounds; Chemical entities 496.203 237 3.955 731121151937285289 731117593795888642 1258 +1 C16H13NO4 [M + H]+ C16H14NO4+ Alkaloids 0.967 Anthranilic acid alkaloids 0.859 Benzodiazepine alkaloids 0.143 Benzenoids 0.984 Phenols 0.513 1-hydroxy-2-unsubstituted benzenoids 0.550 1-hydroxy-2-unsubstituted benzenoids 0.550 Organic compounds; Organoheterocyclic compounds; Phenols; Lactams; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 284.092 237 3.955 731120235012095299 731117593837831686 1259 +1 C15H22O5 [M + H]+ C15H23O5+ Terpenoids 0.990 Sesquiterpenoids 0.978 Arteminisin 0.552 Lipids and lipid-like molecules 0.694 Prenol lipids 0.700 Terpene lactones 0.597 Terpene lactones 0.597 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Alcohols and polyols; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Terpene lactones; Cyclic alcohols and derivatives; Sesquiterpenoids; Secondary alcohols; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 283.155 237 3.956 731120284219670007 731117593875580426 1260 +1 C20H31N3O9 [M + H]+ C20H32N3O9+ Amino acids and Peptides 0.444 Amino acid glycosides 0.377 Cyanogenic glycosides 0.577 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.989 Monosaccharides 0.741 Hexoses 0.512 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; Glycosylamines; O-glycosyl compounds; Polyols; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 458.214 237 3.956 731120238371732814 731117593917523470 1261 +1 C16H13NO3 [M + H]+ C16H14NO3+ Alkaloids 0.693 Anthranilic acid alkaloids 0.259 Chalcones 0.056 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbonyl compounds 0.710 Ketones 0.508 Aryl ketones 0.576 Organic compounds; Organoheterocyclic compounds; Ketones; Phenols; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl ketones; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 268.097 237 3.957 731120275248053673 731117593963660818 1262 +1 C11H10N2O3 [M + H]+ C11H11N2O3+ Alkaloids 0.882 Anthranilic acid alkaloids 0.215 Simple coumarins 0.037 Benzenoids 0.956 Phenols 0.785 1-hydroxy-2-unsubstituted benzenoids 0.735 1-hydroxy-2-unsubstituted benzenoids 0.735 Organic compounds; Organoheterocyclic compounds; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 219.077 237 3.957 731120143756623062 731117594001409558 1263 +1 C16H28O10 [M + H3N + H]+ C16H32NO10+ Terpenoids 0.957 Monoterpenoids 0.802 Megastigmanes 0.465 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.998 Disaccharides 0.926 Disaccharides 0.926 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 398.203 237 3.957 731120151079877871 731117594051741210 1264 +1 C19H17N3O6 [M + H]+ C19H18N3O6+ Alkaloids 0.653 Anthranilic acid alkaloids 0.571 Quinazoline alkaloids 0.158 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.980 Amino acids, peptides, and analogues 0.494 Amino acids and derivatives 0.490 Alpha amino acids and derivatives 0.510 Organic compounds; Organoheterocyclic compounds; Alpha amino acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Anilides; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Organic nitro compounds; Organic oxoazanium compounds; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-arylamides; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Propargyl-type 1,3-dipolar organic compounds; Organic oxides; C-nitro compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Nitroaromatic compounds; Organic nitrogen compounds; Chemical entities 384.120 237 3.958 731120159791447296 731117594093684254 1265 +1 C27H30O16 [M + H]+ C27H31O16+ Shikimates and Phenylpropanoids 0.999 Flavonoids 0.996 Flavones 0.981 Phenylpropanoids and polyketides 0.983 Flavonoids 0.984 Flavonoid glycosides 0.980 Flavonoid O-glycosides 0.557 Flavonoid O-glycosides 0.557 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Catechols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Disaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 3'-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 611.162 238 3.961 731120179555007755 731117594131432994 1266 +1 C21H20O11 [M + H]+ C21H21O11+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.997 Flavones 0.995 Phenylpropanoids and polyketides 0.995 Flavonoids 0.992 Flavonoid glycosides 0.988 Flavonoid C-glycosides 0.980 Flavonoid C-glycosides 0.980 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Catechols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Benzenediols; Hexoses; Monosaccharides; Flavones; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 3'-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 449.109 238 3.961 731120245392997722 731117594169181734 1267 +1 C32H38O19 [M + Na]+ C32H38NaO19+ Shikimates and Phenylpropanoids 0.822 Flavonoids 0.557 Flavones 0.640 Phenylpropanoids and polyketides 0.719 Isoflavonoids 0.564 Isoflavonoid O-glycosides 0.650 Isoflavonoid O-glycosides 0.650 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Pyranones and derivatives; Isoflavones; Isoflavonoid O-glycosides; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Isoflavonoids; Isoflav-2-enes; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 749.191 238 3.961 731121180034927890 731117594206930474 1268 +1 C27H30O15 [M + H]+ C27H31O15+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.997 Flavones 0.998 Phenylpropanoids and polyketides 0.998 Flavonoids 0.944 Flavonoid glycosides 0.959 Flavonoid C-glycosides 0.967 Flavonoid 8-C-glycosides 0.938 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Monosaccharides; Flavones; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid 8-C-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 595.167 238 3.962 731120277940796874 731117594248873518 1269 +1 C32H38O19 [M + H]+ C32H39O19+ Shikimates and Phenylpropanoids 0.998 Flavonoids 0.989 Flavones 0.994 Phenylpropanoids and polyketides 0.985 Flavonoids 0.801 Flavonoid glycosides 0.781 Flavonoid C-glycosides 0.856 Flavonoid C-glycosides 0.856 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Disaccharides; Flavones; Acetals; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 727.209 238 3.963 731120296253128269 731117594286622258 1270 +1 C19H29NO9 [M + H]+ C19H30NO9+ Amino acids and Peptides 0.979 Amino acid glycosides 0.997 Cyanogenic glycosides 0.997 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.997 Glycosyl compounds 0.989 Cyanogenic glycosides 0.717 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Monosaccharides; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Cyanogenic glycosides; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 416.193 238 3.965 731120299986058862 731117594362119734 1271 +1 C21H30N2O11 [M + H]+ C21H31N2O11+ Alkaloids 0.943 Anthranilic acid alkaloids 0.704 Quinazoline alkaloids 0.066 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.984 Glycosyl compounds 0.905 Glycosylamines 0.543 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrazines; Alcohols and polyols; Lactams; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Quinoxalines; Diazines; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; Glycosylamines; O-glycosyl compounds; Polyols; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Diazanaphthalenes; Benzodiazines; Chemical entities 487.193 239 3.980 731120261134220645 731117594399868474 1273 +1 C19H25NO8 [M + H]+ C19H26NO8+ Amino acids and Peptides 0.903 Amino acid glycosides 0.990 Cyanogenic glycosides 0.995 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.995 Glycosyl compounds 0.971 Cyanogenic glycosides 0.583 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 396.166 239 3.980 731120269220838790 731117594437617214 1274 +1 C15H20N2O6 [M + H]+ C15H21N2O6+ Alkaloids 0.971 Anthranilic acid alkaloids 0.997 Phenazine alkaloids 0.502 Organoheterocyclic compounds 1.000 Pteridines and derivatives 0.999 Alloxazines and isoalloxazines 1.000 Flavins 0.984 Flavins 0.984 Organic compounds; Organoheterocyclic compounds; Pyrazines; Pyrimidines and pyrimidine derivatives; Pteridines and derivatives; Alcohols and polyols; Lactams; Organic acids and derivatives; Organonitrogen compounds; Primary alcohols; Pyrimidones; Organooxygen compounds; Alloxazines and isoalloxazines; Quinoxalines; Flavins; Diazines; Secondary alcohols; Polyols; Benzenoids; Vinylogous amides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Diazanaphthalenes; Benzodiazines; Chemical entities 325.140 239 3.981 731120273377394065 731117594475365954 1275 +1 C19H31NO11 [M + H]+ C19H32NO11+ Amino acids and Peptides 0.994 Amino acid glycosides 0.999 Cyanogenic glycosides 1.000 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.990 Glycosyl compounds 0.975 Cyanogenic glycosides 0.883 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Monosaccharides; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Cyanogenic glycosides; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 450.198 239 3.983 731124999032622293 731117594517308998 1276 +1 C31H41NO13 [M + H]+ C31H42NO13+ Shikimates and Phenylpropanoids 0.832 Phenylethanoids (C6-C2) 0.500 Phenylethanoids 0.497 Phenylpropanoids and polyketides 0.917 Cinnamic acids and derivatives 0.959 Hydroxycinnamic acids and derivatives 0.954 Coumaric acids and derivatives 0.906 Coumaric acids and derivatives 0.906 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alcohols and polyols; Phenols; Catechols; Tyrosols and derivatives; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Benzenediols; Hydroxycinnamic acids and derivatives; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; O-glycosyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 636.266 239 3.985 731120280281218529 731117594555057738 1277 +1 C19H27NO10 [M + H]+ C19H28NO10+ Amino acids and Peptides 0.972 Amino acid glycosides 0.990 Cyanogenic glycosides 0.994 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.994 Glycosyl compounds 0.967 Cyanogenic glycosides 0.732 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Cyanogenic glycosides; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 430.172 239 3.989 731120281057164780 731117594592806478 1278 +1 C17H17NO3 [M + H]+ C17H18NO3+ Alkaloids 0.774 Tryptophan alkaloids 0.166 Carbazole alkaloids 0.192 Benzenoids 0.997 Phenol ethers 0.828 Anisoles 0.811 Anisoles 0.811 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 284.129 239 3.989 731120285087890946 731117594630555218 1279 +1 C13H19NO2 [M + H]+ C13H20NO2+ Alkaloids 0.998 Tyrosine alkaloids 0.998 Phenylethylamines 0.972 Organoheterocyclic compounds 0.625 Benzodioxanes 0.442 Benzo-1,4-dioxanes 0.655 Benzo-1,4-dioxanes 0.655 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Catechols; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzenediols; Dioxins; Para dioxins; Dialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Secondary amines; Benzo-1,4-dioxanes; Aralkylamines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 222.149 240 3.992 731120286111301133 731117594672498262 1280 +1 C14H22N6O6 [M + H]+ C14H23N6O6+ Carbohydrates 0.983 Nucleosides 0.976 Purine nucleosides 0.839 Nucleosides, nucleotides, and analogues 0.855 Purine nucleosides 0.697 Purine nucleosides 0.697 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrimidines and pyrimidine derivatives; Imidazoles; Alcohols and polyols; Purines and purine derivatives; Organic acids and derivatives; Organonitrogen compounds; Primary alcohols; Nucleosides, nucleotides, and analogues; Pyrimidones; Organooxygen compounds; Azoles; Purine nucleosides; Aminopyrimidines and derivatives; Diazines; Pentoses; Monosaccharides; Secondary alcohols; Imidazopyrimidines; Glycosyl compounds; Glycosylamines; Polyols; Substituted imidazoles; N-substituted imidazoles; Amines; Primary amines; Tertiary amines; 6-aminopurines; Imidolactams; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 371.168 240 3.993 731120289089256984 731117594710247002 1281 +1 C20H23NO4 [M]+ C20H24NO4+ Alkaloids 1.000 Tyrosine alkaloids 1.000 Aporphine alkaloids 0.951 Alkaloids and derivatives 0.952 Aporphines 0.976 Aporphines 0.976 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Phenanthrenes and derivatives; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Aporphines; Quaternary ammonium salts; Quinolines and derivatives; Benzoquinolines; Phenol ethers; Naphthols and derivatives; Benzenoids; Amines; Tetrahydroisoquinolines; Organic cations; Organic salts; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 342.171 240 3.998 731120276682505663 731117594747995742 1282 +1 C16H31NO11 [M + H]+ C16H32NO11+ Amino acids and Peptides 0.924 Amino acid glycosides 0.995 Cyanogenic glycosides 0.996 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 1.000 Glycosyl compounds 0.993 Cyanogenic glycosides 0.912 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 414.198 240 4.006 731120295288438326 731117594785744482 1283 +1 C12H20N2O6 [M + H]+ C12H21N2O6+ Amino acids and Peptides 0.996 Small peptides 0.995 Dipeptides 0.932 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.990 Peptides 0.677 Peptides 0.677 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Dicarboxylic acids and derivatives; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; N-acyl-alpha amino acids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Glutamine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 289.140 241 4.011 731120289433189920 731117594827687526 1284 +1 C33H40O19 [M + H]+ C33H41O19+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.999 Flavones 0.997 Phenylpropanoids and polyketides 0.998 Flavonoids 0.989 Flavonoid glycosides 0.988 Flavonoid C-glycosides 0.976 Flavonoid 8-C-glycosides 0.607 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Disaccharides; Flavones; Acetals; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid 8-C-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 741.225 241 4.013 731120354054831906 731117594865436266 1285 +1 C19H21NO4 [M + H]+ C19H22NO4+ Alkaloids 0.996 Tyrosine alkaloids 1.000 Isoquinoline alkaloids 0.824 Organoheterocyclic compounds 0.904 Isoquinolines and derivatives 0.667 Benzylisoquinolines 0.675 Benzylisoquinolines 0.675 Organic compounds; Organoheterocyclic compounds; Benzylisoquinolines; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Isoquinolines and derivatives; Tetrahydroisoquinolines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 328.155 241 4.017 731120297393978968 731117594907379310 1286 +1 C13H19NO4 [M + H]+ C13H20NO4+ Alkaloids 0.275 Tyrosine alkaloids 0.251 Phenylethylamines 0.278 Organic acids and derivatives 0.987 Carboxylic acids and derivatives 0.978 Amino acids, peptides, and analogues 0.934 Amino acids and derivatives 0.933 Carbamate esters 0.876 Organic compounds; Amino acids, peptides, and analogues; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Carbamic acids and derivatives; Organooxygen compounds; Amino acids and derivatives; Carbamate esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 254.139 242 4.027 731120295498153538 731117594945128050 1287 +1 C27H35NO14 [M + H]+ C27H36NO14+ Alkaloids 0.868 Tyrosine alkaloids 0.344 Pyridine alkaloids 0.286 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.991 Disaccharides 0.589 Disaccharides 0.589 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Ethers; Organic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Monosaccharides; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 598.214 242 4.027 731120337353113337 731117594982876790 1288 +1 C17H29NO8 [M + H]+ C17H30NO8+ Amino acids and Peptides 0.977 Amino acid glycosides 0.972 Cyanogenic glycosides 0.956 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.992 Monosaccharides 0.939 Hexoses 0.832 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 376.197 242 4.028 731120303479914105 731117595020625530 1289 +1 C20H31NO12 [M + H]+ C20H32NO12+ Amino acids and Peptides 0.994 Amino acid glycosides 0.998 Cyanogenic glycosides 0.999 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.990 Glycosyl compounds 0.975 Cyanogenic glycosides 0.800 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Cyanogenic glycosides; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 478.193 242 4.030 731120967887030771 731117595062568574 1290 +1 C14H19NO6 [M + H]+ C14H20NO6+ Amino acids and Peptides 0.726 Cyclic polyketides 0.309 Phenylethylamines 0.116 Organic acids and derivatives 0.971 Carboxylic acids and derivatives 0.937 Amino acids, peptides, and analogues 0.793 Amino acids and derivatives 0.790 Valine and derivatives 0.649 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methyl esters; Organic oxides; Hydrocarbon derivatives; Valine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 298.129 242 4.039 731120310203383450 731117595100317314 1291 +1 C15H19NO7S [M + H]+ C15H20NO7S+ Amino acids and Peptides 0.990 Amino acid glycosides 0.999 Cyanogenic glycosides 0.924 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.997 Monosaccharides 0.991 Hexoses 0.966 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Thioacetals; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; Monothioacetals; Thioglycosides; Benzene and substituted derivatives; Polyols; Benzenoids; Sulfenyl compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 358.096 242 4.039 731120354084192045 731117595138066054 1292 +1 C23H29NO10 [M + H]+ C23H30NO10+ Alkaloids 0.840 Tyrosine alkaloids 0.464 Cyanogenic glycosides 0.261 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.990 Glycosyl compounds 0.933 O-glycosyl compounds 0.929 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Indoles and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 480.187 243 4.044 731120324925390523 731117595217757838 1294 +1 C18H21NO3 [M + H]+ C18H22NO3+ Alkaloids 0.999 Tyrosine alkaloids 1.000 Isoquinoline alkaloids 0.980 Organoheterocyclic compounds 0.990 Isoquinolines and derivatives 0.964 Benzylisoquinolines 0.990 Benzylisoquinolines 0.990 Organic compounds; Organoheterocyclic compounds; Benzylisoquinolines; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Isoquinolines and derivatives; Tetrahydroisoquinolines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 300.160 243 4.049 731120354784640825 731117595259700882 1295 +1 C16H14N2O3 [M + H]+ C16H15N2O3+ Alkaloids 0.502 Tyrosine alkaloids 0.074 Naphthoquinones 0.047 Benzenoids 0.914 Phenols 0.539 Phenols 0.539 Organic compounds; Ketones; Phenols; Organonitrogen compounds; Organooxygen compounds; Monoalkylamines; Carbonyl compounds; Benzenoids; Amines; Primary amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 283.108 243 4.054 731120356927930214 731117595297449622 1296 +1 C13H18N2O [M + H]+ C13H19N2O+ Alkaloids 0.960 Ornithine alkaloids 0.997 Polyamines 0.998 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.909 Amino acids and derivatives 0.908 Amino acids and derivatives 0.908 Organic compounds; Amino acids, peptides, and analogues; Styrenes; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monoalkylamines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Primary amines; Cinnamic acid amides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 219.150 244 4.058 731120325344820934 731117595335198362 1297 +1 C24H31NO8 [M + H]+ C24H32NO8+ Alkaloids 0.996 Tyrosine alkaloids 0.996 Terpenoid tetrahydroisoquinoline alkaloids 0.798 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.996 Monosaccharides 0.990 Hexoses 0.724 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Phenol ethers; Benzenoids; Tetrahydroisoquinolines; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 462.213 244 4.067 731120333561462498 731117595377141406 1298 +1 C23H27NO11 [M + H]+ C23H28NO11+ Polyketides 0.501 Aromatic polyketides 0.595 Depsides and depsidones 0.746 Benzenoids 0.999 Benzene and substituted derivatives 0.972 Benzoic acids and derivatives 0.850 Methoxybenzoic acids and derivatives 0.766 Methoxybenzoic acids and derivatives 0.766 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Benzoic acids and derivatives; Methoxyphenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Benzoic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Methoxybenzoic acids and derivatives; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 494.167 244 4.073 731120356168761156 731117595414890146 1299 +1 C22H27NO8 [M + H]+ C22H28NO8+ Alkaloids 0.941 Tyrosine alkaloids 0.942 Isoquinoline alkaloids 0.322 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.996 Glycosyl compounds 0.987 Phenolic glycosides 0.594 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Tetrahydroisoquinolines; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 434.182 244 4.074 731120331304926935 731117595461027494 1300 +1 C25H25N5O7S [M + H]+ C25H26N5O7S+ Amino acids and Peptides 0.259 Nucleosides 0.356 Purine nucleosides 0.125 Organic acids and derivatives 0.974 Carboxylic acids and derivatives 0.890 Amino acids, peptides, and analogues 0.694 Amino acids and derivatives 0.689 Alpha amino acids and derivatives 0.688 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Amino acids, peptides, and analogues; Styrenes; Coumaric acids and derivatives; Alpha amino acids and derivatives; Phenols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Azoles; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Thioethers; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Sulfenyl compounds; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 540.154 244 4.074 731120365559807891 731117595498776234 1301 +2 C32H34F3N3O8S [M + Na]+ C32H34F3N3NaO8S+ Alkaloids 0.126 Flavonoids 0.024 Polyamines 0.036 Organic acids and derivatives 0.994 Carboxylic acids and derivatives 0.940 Amino acids, peptides, and analogues 0.525 Amino acids and derivatives 0.526 Amino acids and derivatives 0.526 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Amino acids, peptides, and analogues; Styrenes; Phenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organosulfonic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Cinnamic acids and derivatives; Alkyl fluorides; Carboxylic acid derivatives; Sulfonyls; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Alkyl halides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 700.191 244 4.074 731120387164667890 731117595536524974 1302 +1 C22H29NO11 [M + H]+ C22H30NO11+ Amino acids and Peptides 0.966 Amino acid glycosides 0.999 Cyanogenic glycosides 0.999 Phenylpropanoids and polyketides 0.965 Cinnamic acids and derivatives 0.991 Hydroxycinnamic acids and derivatives 0.989 Coumaric acids and derivatives 0.979 Coumaric acids and derivatives 0.979 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty acid esters; Nitriles; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 484.182 244 4.075 731120307158318725 731117595578468018 1303 +1 C15H22N4O2 [M + H]+ C15H23N4O2+ Alkaloids 0.588 Ornithine alkaloids 0.908 Polyamines 0.936 Phenylpropanoids and polyketides 0.979 Cinnamic acids and derivatives 0.993 Hydroxycinnamic acids and derivatives 0.976 Coumaric acids and derivatives 0.884 Coumaric acids and derivatives 0.884 Organic compounds; Styrenes; Coumaric acids and derivatives; Phenols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Monoalkylamines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Carboximidamides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 291.182 245 4.077 731120335612477165 731117595620411062 1304 +1 C15H20N2O6 [M + H]+ C15H21N2O6+ Alkaloids 0.982 Anthranilic acid alkaloids 0.998 Phenazine alkaloids 0.559 Organoheterocyclic compounds 1.000 Pteridines and derivatives 1.000 Alloxazines and isoalloxazines 1.000 Flavins 0.988 Flavins 0.988 Organic compounds; Organoheterocyclic compounds; Pyrazines; Pyrimidines and pyrimidine derivatives; Pteridines and derivatives; Alcohols and polyols; Lactams; Organic acids and derivatives; Organonitrogen compounds; Primary alcohols; Pyrimidones; Organooxygen compounds; Alloxazines and isoalloxazines; Quinoxalines; Flavins; Diazines; Secondary alcohols; Polyols; Benzenoids; Vinylogous amides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Diazanaphthalenes; Benzodiazines; Chemical entities 325.140 245 4.078 731121204974259649 731117595658159802 1305 +1 C23H29NO8 [M + H]+ C23H30NO8+ Alkaloids 0.938 Tyrosine alkaloids 0.986 Isoquinoline alkaloids 0.526 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.993 Monosaccharides 0.975 Hexoses 0.774 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Tetrahydroisoquinolines; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 448.197 245 4.081 731121214486941210 731117595704297150 1306 +2 C18H21N5O7S [M + K]+ C18H21KN5O7S+ Carbohydrates 0.635 Nucleosides 0.463 Purine nucleosides 0.391 Organic oxygen compounds 1.000 Organooxygen compounds 0.998 Carbohydrates and carbohydrate conjugates 0.993 Monosaccharides 0.984 Hexoses 0.665 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Carbohydrates and carbohydrate conjugates; Pyrimidines and pyrimidine derivatives; Imidazoles; Alcohols and polyols; Purines and purine derivatives; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Azoles; Thioethers; Diazines; Hexoses; Monosaccharides; Secondary alcohols; Imidazopyrimidines; Oxanes; Glycosyl compounds; Glycosylamines; Benzene and substituted derivatives; Polyols; Substituted imidazoles; N-substituted imidazoles; Benzenoids; Sulfenyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Aryl thioethers; Organic nitrogen compounds; Chemical entities 490.078 245 4.082 731120356848238428 731117595817543362 1307 +1 C28H18O6 [M + K]+ C28H18KO6+ Shikimates and Phenylpropanoids 0.966 Coumarins 0.175 Bisnaphthalenes 0.220 Phenylpropanoids and polyketides 0.651 Coumarins and derivatives 0.619 Coumarins and derivatives 0.619 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Coumarins and derivatives; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Pyranones and derivatives; Benzene and substituted derivatives; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 489.072 245 4.082 731120448401506579 731117595863680710 1310 +1 C22H19F2N3O6 [M + K]+ C22H19F2KN3O6+ Alkaloids 0.709 Tryptophan alkaloids 0.687 Phenazine alkaloids 0.084 Benzenoids 0.976 Benzene and substituted derivatives 0.764 Halobenzenes 0.588 Fluorobenzenes 0.626 Fluorobenzenes 0.626 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Alcohols and polyols; Organohalogen compounds; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Aryl fluorides; Fluorobenzenes; Organofluorides; Secondary alcohols; Benzene and substituted derivatives; Polyols; Benzenoids; Amines; 1,2-diols; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 498.088 245 4.082 731120998346066535 731117595905623754 1311 +1 C21H25NO9 [M + H]+ C21H26NO9+ Shikimates and Phenylpropanoids 0.327 Amino acid glycosides 0.212 Cyanogenic glycosides 0.274 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.994 Glycosyl compounds 0.965 Phenolic glycosides 0.655 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 436.161 245 4.083 731120357909397362 731117595993704146 1313 +1 C19H18F3N3O6 [M + K]+ C19H18F3KN3O6+ Alkaloids 0.545 Anthranilic acid alkaloids 0.040 Simple coumarins 0.011 Benzenoids 0.909 Phenol ethers 0.544 Phenol ethers 0.544 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Ethers; Organic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Alkyl fluorides; Organofluorides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Alkyl halides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 480.078 245 4.083 731120358534348669 731117595951761102 1312 +1 C21H25NO9 [M + Na]+ C21H25NNaO9+ Alkaloids 0.602 Amino acid glycosides 0.442 Cyanogenic glycosides 0.431 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.998 Glycosyl compounds 0.983 Phenolic glycosides 0.694 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 458.143 245 4.083 731120356357504848 731117596048230102 1314 +1 C27H30O15 [M + Na]+ C27H30NaO15+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.997 Flavones 0.999 Phenylpropanoids and polyketides 0.996 Flavonoids 0.929 Flavonoid glycosides 0.955 Flavonoid C-glycosides 0.965 Flavonoid 8-C-glycosides 0.957 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Monosaccharides; Flavones; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid 8-C-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 617.149 245 4.084 731120399105851445 731117596090173146 1315 +1 C15H15NO4 [M + H]+ C15H16NO4+ Alkaloids 0.500 Tyrosine alkaloids 0.132 Cinnamic acid amides 0.158 Benzenoids 1.000 Benzene and substituted derivatives 0.998 Benzoic acids and derivatives 0.932 Hydroxybenzoic acid derivatives 0.587 Salicylamides 0.534 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Benzoic acids and derivatives; Benzamides; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Salicylic acid and derivatives; Carboxylic acid derivatives; Hydroxybenzoic acid derivatives; Benzenediols; Secondary carboxylic acid amides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Salicylamides; Vinylogous acids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 274.108 245 4.084 731120400859070539 731117596136310494 1316 +1 C24H35NO9 [M + H]+ C24H36NO9+ Alkaloids 0.973 Tyrosine alkaloids 0.938 Terpenoid tetrahydroisoquinoline alkaloids 0.953 Lipids and lipid-like molecules 0.397 Prenol lipids 0.315 Terpene glycosides 0.754 Terpene glycosides 0.754 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Iridoids and derivatives; Acetals; Secondary alcohols; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Tetrahydroisoquinolines; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 482.239 245 4.085 731120375160569785 731117596195030754 1317 +3 C24H34O9 [M + K]+ C24H34KO9+ Shikimates and Phenylpropanoids 0.973 Lignans 0.823 Arylnaphthalene and aryltetralin lignans 0.185 Lignans, neolignans and related compounds 0.404 Lignan glycosides 0.515 Lignan glycosides 0.515 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Primary alcohols; Organooxygen compounds; Fatty acid esters; Hydroxycinnamic acids and derivatives; Lignan glycosides; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Cinnamic acid esters; Fatty Acyls; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 505.182 245 4.085 731120379912716254 731117596236973798 1318 +1 C27H30O15 [M + H]+ C27H31O15+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.997 Flavones 0.998 Phenylpropanoids and polyketides 0.998 Flavonoids 0.941 Flavonoid glycosides 0.957 Flavonoid C-glycosides 0.966 Flavonoid 8-C-glycosides 0.936 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Monosaccharides; Flavones; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid 8-C-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 595.167 245 4.085 731120458975347053 731117596291499754 1319 +1 C22H21N5O5 [M + K]+ C22H21KN5O5+ Alkaloids 0.237 Nucleosides 0.102 Purine nucleosides 0.103 Organic acids and derivatives 0.944 Carboxylic acids and derivatives 0.811 Amino acids, peptides, and analogues 0.554 Amino acids and derivatives 0.554 Amino acids and derivatives 0.554 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 474.117 245 4.085 731120388787863551 731117596371191538 1321 +1 C17H19NO6S [M + H]+ C17H20NO6S+ Alkaloids 0.967 Tyrosine alkaloids 0.972 Isoquinoline alkaloids 0.436 Organoheterocyclic compounds 0.434 Isoquinolines and derivatives 0.598 Benzylisoquinolines 0.587 Benzylisoquinolines 0.587 Organic compounds; Organosulfur compounds; Benzenesulfonamides; Benzylisoquinolines; Alkyl aryl ethers; Phenols; Anisoles; Phenethylamines; Ethers; Organic acids and derivatives; Organosulfonic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Organic sulfuric acids and derivatives; Sulfonyls; Organosulfonamides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Isoquinolines and derivatives; Tetrahydroisoquinolines; Aminosulfonyl compounds; Organic oxides; Hydrocarbon derivatives; Benzenesulfonyl compounds; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 366.101 245 4.086 731122674947792741 731117596408940278 1322 +1 C21H29N5O6 [M + H]+ C21H30N5O6+ Amino acids and Peptides 0.525 Nucleosides 0.470 Purine nucleosides 0.307 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.459 Glycosyl compounds 0.519 Glycosylamines 0.501 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Imidazoles; Alcohols and polyols; Purines and purine derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Nucleosides, nucleotides, and analogues; Organooxygen compounds; Azoles; Diazines; Secondary alcohols; Imidazopyrimidines; Carbonyl compounds; Glycosyl compounds; Glycosylamines; Benzene and substituted derivatives; Substituted imidazoles; N-substituted imidazoles; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 448.219 245 4.088 731120390071320585 731117596488632062 1324 +1 C18H29NO10 [M + H]+ C18H30NO10+ Amino acids and Peptides 0.959 Amino acid glycosides 0.994 Cyanogenic glycosides 0.994 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.997 Glycosyl compounds 0.978 Cyanogenic glycosides 0.857 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Cyanogenic glycosides; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 420.187 245 4.089 731120372333608873 731117596530575106 1325 +1 C13H19NO6 [M + H]+ C13H20NO6+ Alkaloids 0.418 Tyrosine alkaloids 0.815 Phenylethylamines 0.941 Organic acids and derivatives 0.979 Carboxylic acids and derivatives 0.967 Amino acids, peptides, and analogues 0.860 Amino acids and derivatives 0.861 Alpha amino acids and derivatives 0.676 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 286.129 245 4.090 731120378683785156 731117596572518150 1326 +2 C16H17N5O6 [M + Na]+ C16H17N5NaO6+ Carbohydrates 0.996 Nucleosides 0.984 Purine nucleosides 0.838 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.932 Glycosyl compounds 0.867 Glycosylamines 0.946 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrimidines and pyrimidine derivatives; Imidazoles; Alcohols and polyols; Purines and purine derivatives; Hypoxanthines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Nucleosides, nucleotides, and analogues; Organooxygen compounds; Azoles; Purinones; Carboxylic acid derivatives; Diazines; Pentoses; 6-oxopurines; Monosaccharides; Secondary alcohols; Imidazopyrimidines; Carbonyl compounds; Glycosyl compounds; Glycosylamines; Benzene and substituted derivatives; Substituted imidazoles; N-substituted imidazoles; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 398.109 245 4.091 731120397193248800 731117596610266890 1327 +1 C18H19NO4 [M + H]+ C18H20NO4+ Alkaloids 1.000 Tyrosine alkaloids 1.000 Isoquinoline alkaloids 0.781 Alkaloids and derivatives 0.929 Aporphines 0.962 Aporphines 0.962 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Phenanthrenes and derivatives; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Aporphines; Quinolines and derivatives; Benzoquinolines; Dialkylamines; Phenol ethers; Naphthols and derivatives; Benzenoids; Amines; Secondary amines; Tetrahydroisoquinolines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 314.139 246 4.094 731120400242507840 731117596648015630 1328 +1 C16H20O9 [M + H3N + H]+ C16H24NO9+ Shikimates and Phenylpropanoids 0.758 Phenylpropanoids (C6-C3) 0.712 Cinnamic acids and derivatives 0.720 Phenylpropanoids and polyketides 0.926 Cinnamic acids and derivatives 0.795 Hydroxycinnamic acids and derivatives 0.710 Coumaric acids and derivatives 0.653 Coumaric acids and derivatives 0.653 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Styrenes; Coumaric acids and derivatives; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Cinnamic acids and derivatives; Monocarboxylic acids and derivatives; Hydroxycinnamic acids and derivatives; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 374.145 246 4.096 731120381477191654 731117596689958674 1329 +1 C20H20O5 [M + H]+ C20H21O5+ Shikimates and Phenylpropanoids 0.998 Lignans 0.808 Dibenzylbutane lignans 0.217 Lignans, neolignans and related compounds 0.617 Lignans, neolignans and related compounds 0.617 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 341.139 246 4.097 731120396836732948 731117596773844762 1331 +1 C23H26N10O6 [M + H3N + H]+ C23H30N11O6+ Alkaloids 0.653 Lignans 0.361 Imidazole alkaloids 0.060 Benzenoids 0.994 Phenol ethers 0.964 Anisoles 0.932 Anisoles 0.932 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Azoles; Monoalkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Primary amines; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 556.240 246 4.097 731120422220660901 731117596731901718 1330 +1 C16H10N2O4 [M + H]+ C16H11N2O4+ Polyketides 0.938 Naphthalenes 0.485 Anthraquinones and anthrones 0.568 Benzenoids 0.994 Anthracenes 0.539 Anthraquinones 0.667 Anthraquinones 0.667 Organic compounds; Anthracenes; Ketones; Phenols; Anthraquinones; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzenoids; Amines; Primary amines; Aryl ketones; Vinylogous amides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 295.072 246 4.098 731120405573468268 731117596815787806 1332 +1 C14H11N3O3 [M + H3N + H]+ C14H15N4O3+ Alkaloids 0.615 Tryptophan alkaloids 0.166 Pyrroloquinoline alkaloids 0.120 Benzenoids 0.961 Benzene and substituted derivatives 0.531 Benzene and substituted derivatives 0.531 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Nitriles; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 287.115 246 4.098 731120659920258088 731117596857730850 1333 +1 C16H10N2O5 [M + H]+ C16H11N2O5+ Alkaloids 0.791 Anthranilic acid alkaloids 0.250 Anthraquinones and anthrones 0.202 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbonyl compounds 0.343 Ketones 0.445 Aryl ketones 0.518 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acids; Benzenoids; Aryl ketones; Vinylogous amides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 311.067 246 4.099 731120404097073249 731117596899673894 1334 +1 C16H22O9 [M + H]+ C16H23O9+ Terpenoids 0.857 Monoterpenoids 0.904 Iridoids monoterpenoids 0.293 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.991 Monosaccharides 0.946 Hexoses 0.748 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 359.134 246 4.100 731120398434762794 731117596937422634 1335 +1 C14H11N3O3 [M + H]+ C14H12N3O3+ Alkaloids 0.918 Tryptophan alkaloids 0.549 Pyrroloquinoline alkaloids 0.166 Organoheterocyclic compounds 0.997 Diazines 0.581 Pyrimidines and pyrimidine derivatives 0.632 Pyrimidones 0.614 Pyrimidones 0.614 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Pyridines and derivatives; Lactams; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Pyrimidones; Organooxygen compounds; Carboxylic acid derivatives; Diazines; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 270.088 246 4.101 731120403597951062 731117596975171374 1336 +1 C17H16O3 [M + H]+ C17H17O3+ Shikimates and Phenylpropanoids 0.999 Stilbenoids 0.550 Monomeric stilbenes 0.536 Phenylpropanoids and polyketides 0.807 Stilbenes 0.643 Stilbenes 0.643 Organic compounds; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Stilbenes; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 269.117 246 4.104 731120407423156343 731117597017114418 1337 +1 C18H29NO9 [M + H]+ C18H30NO9+ Alkaloids 0.533 Tyrosine alkaloids 0.700 Cyanogenic glycosides 0.433 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.958 Monosaccharides 0.918 Hexoses 0.712 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Methoxyphenols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Dialkylamines; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Amines; Secondary amines; Aralkylamines; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 404.192 246 4.104 731120668610856049 731117597134554934 1338 +1 C18H29NO11 [M + H]+ C18H30NO11+ Amino acids and Peptides 0.990 Amino acid glycosides 0.998 Cyanogenic glycosides 0.998 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.997 Glycosyl compounds 0.987 Cyanogenic glycosides 0.840 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Cyanogenic glycosides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 436.182 246 4.108 731120416822591630 731117597176497978 1339 +1 C26H28O15 [M + H]+ C26H29O15+ Shikimates and Phenylpropanoids 0.999 Flavonoids 0.996 Flavones 0.999 Phenylpropanoids and polyketides 0.990 Flavonoids 0.974 Flavonoid glycosides 0.976 Flavonoid C-glycosides 0.979 Flavonoid 8-C-glycosides 0.928 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Catechols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Benzenediols; Hexoses; Monosaccharides; Flavones; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 3'-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid 8-C-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 581.151 247 4.114 731121200318582188 731117597214246718 1340 +1 C19H23N5O5 [M + H]+ C19H24N5O5+ Amino acids and Peptides 0.847 Phenylpropanoids (C6-C3) 0.888 Cinnamic acid amides 0.702 Phenylpropanoids and polyketides 0.956 Cinnamic acids and derivatives 0.975 Hydroxycinnamic acids and derivatives 0.890 Hydroxycinnamic acids and derivatives 0.890 Organic compounds; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 402.177 247 4.118 731120454604882263 731117597268772674 1341 +1 C13H17NO5 [M + H]+ C13H18NO5+ Alkaloids 0.602 Small peptides 0.330 Piperidine alkaloids 0.092 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.906 Amino acids and derivatives 0.905 Alpha amino acids and derivatives 0.935 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 268.118 247 4.122 731120459390583159 731117597306521414 1342 +1 C17H19NO3 [M + H]+ C17H20NO3+ Alkaloids 0.998 Tyrosine alkaloids 1.000 Isoquinoline alkaloids 0.990 Organoheterocyclic compounds 0.974 Isoquinolines and derivatives 0.949 Benzylisoquinolines 0.983 Benzylisoquinolines 0.983 Organic compounds; Organoheterocyclic compounds; Benzylisoquinolines; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Dialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Secondary amines; Isoquinolines and derivatives; Tetrahydroisoquinolines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 286.144 247 4.122 731120462334984590 731117597361047370 1343 +1 C16H18O10 [M + Na]+ C16H18NaO10+ Shikimates and Phenylpropanoids 0.952 Phenylpropanoids (C6-C3) 0.993 Cinnamic acids and derivatives 0.995 Phenylpropanoids and polyketides 0.990 Cinnamic acids and derivatives 0.996 Hydroxycinnamic acids and derivatives 0.990 Hydroxycinnamic acid esters 0.994 Coumaric acid esters 0.995 Organic compounds; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alcohols and polyols; Phenols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Coumaric acid esters; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Cyclic alcohols and derivatives; Alpha hydroxy acids and derivatives; Hydroxycinnamic acids and derivatives; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cyclohexanols; Hydroxycinnamic acid esters; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 393.080 247 4.122 731120416784842883 731117597444933458 1345 +3 C16H21NO10 [M + H]+ C16H22NO10+ Amino acids and Peptides 0.466 Phenylpropanoids (C6-C3) 0.867 Cinnamic acids and derivatives 0.620 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.995 Amino acids, peptides, and analogues 0.718 Amino acids and derivatives 0.717 N-acyl-alpha amino acids and derivatives 0.511 Organic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Styrenes; Coumaric acids and derivatives; Alpha amino acids and derivatives; Alcohols and polyols; Phenols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Amino acids and derivatives; Coumaric acid esters; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Monosaccharides; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Cinnamic acid amides; Hydroxycinnamic acid esters; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 388.125 247 4.122 731120465333911973 731117597407184718 1344 +1 C16H20O9 [M + Na]+ C16H20NaO9+ Shikimates and Phenylpropanoids 0.910 Phenylpropanoids (C6-C3) 0.937 Cinnamic acids and derivatives 0.946 Phenylpropanoids and polyketides 0.959 Cinnamic acids and derivatives 0.921 Hydroxycinnamic acids and derivatives 0.875 Coumaric acids and derivatives 0.858 Coumaric acids and derivatives 0.858 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 379.101 247 4.123 731120420131897497 731117597486876502 1346 +1 C19H29NO11 [M + H]+ C19H30NO11+ Amino acids and Peptides 0.923 Amino acid glycosides 0.979 Cyanogenic glycosides 0.991 Lipids and lipid-like molecules 0.700 Saccharolipids 0.584 Saccharolipids 0.584 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Nitriles; Carboxylic acid derivatives; Benzyloxycarbonyls; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Cyanogenic glycosides; Benzenoids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 448.182 247 4.124 731120429766213819 731117597524625242 1347 +1 C13H20N4O2 [M + Na]+ C13H20N4NaO2+ Alkaloids 0.952 Histidine alkaloids 0.072 Imidazole alkaloids 0.072 Benzenoids 0.956 Phenol ethers 0.936 Anisoles 0.877 Anisoles 0.877 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 287.148 247 4.125 731120432714809542 731117597566568286 1348 +1 C23H31NO12 [M + H]+ C23H32NO12+ Amino acids and Peptides 0.327 Amino acid glycosides 0.646 Cyanogenic glycosides 0.717 Organic acids and derivatives 0.960 Carboxylic acids and derivatives 0.963 Amino acids, peptides, and analogues 0.512 Amino acids and derivatives 0.514 Amino acids and derivatives 0.514 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Styrenes; Coumaric acids and derivatives; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty acid esters; Amino acids and derivatives; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Dialkylamines; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Amines; Secondary amines; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 514.193 248 4.126 731120437278212316 731117597604317026 1349 +2 C21H32O9 [M + H3N + H]+ C21H36NO9+ Terpenoids 0.972 Sesquiterpenoids 0.923 Guaiane sesquiterpenoids 0.500 Lipids and lipid-like molecules 0.844 Prenol lipids 0.801 Terpene glycosides 0.607 Terpene glycosides 0.607 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Lactones; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Gamma butyrolactones; Terpene lactones; Hexoses; Monosaccharides; Sesquiterpene lactones; Sesquiterpenoids; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 446.239 248 4.128 731120437626339561 731117597642065766 1350 +1 C15H22O4 [M + H]+ C15H23O4+ Terpenoids 0.991 Sesquiterpenoids 0.967 Guaiane sesquiterpenoids 0.222 Lipids and lipid-like molecules 0.796 Prenol lipids 0.772 Sesquiterpenoids 0.729 Sesquiterpenoids 0.729 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Monocarboxylic acids and derivatives; Cyclic alcohols and derivatives; Sesquiterpenoids; Secondary alcohols; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 267.159 248 4.128 731120424795963568 731117597679814506 1351 +1 C14H14N2O6 [M + H]+ C14H15N2O6+ Amino acids and Peptides 0.839 Small peptides 0.541 Dipeptides 0.332 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.990 Amino acids, peptides, and analogues 0.899 Amino acids and derivatives 0.895 Alpha amino acids and derivatives 0.902 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; 3-alkylindoles; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 307.093 248 4.129 731120435332055249 731117597721757550 1352 +1 C23H39NO9 [M + H]+ C23H40NO9+ Polyketides 0.250 Macrolides 0.588 Open-chain polyketides 0.295 Organic acids and derivatives 0.907 Carboxylic acids and derivatives 0.914 Amino acids, peptides, and analogues 0.714 Amino acids and derivatives 0.711 Amino acids and derivatives 0.711 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Amino acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; 1,2-aminoalcohols; Amines; Alkanolamines; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 474.270 248 4.130 731120467082936771 731117597759506290 1353 +1 C19H23NO3 [M + H]+ C19H24NO3+ Alkaloids 0.999 Tyrosine alkaloids 1.000 Isoquinoline alkaloids 0.994 Organoheterocyclic compounds 0.993 Isoquinolines and derivatives 0.990 Benzylisoquinolines 0.997 Benzylisoquinolines 0.997 Organic compounds; Organoheterocyclic compounds; Benzylisoquinolines; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Isoquinolines and derivatives; Tetrahydroisoquinolines; Aralkylamines; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 314.176 248 4.133 731120447675891976 731117597797255030 1354 +1 C14H17NO6 [M + H]+ C14H18NO6+ Amino acids and Peptides 0.777 Small peptides 0.197 Depsides and depsidones 0.098 Organic acids and derivatives 0.996 Carboxylic acids and derivatives 0.979 Amino acids, peptides, and analogues 0.903 Amino acids and derivatives 0.899 Alpha amino acid esters 0.631 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Alpha amino acid esters; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Methyl esters; Vinylogous acids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 296.114 248 4.137 731120439564108018 731117597839198074 1355 +1 C27H30O16 [M + H]+ C27H31O16+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.999 Flavones 0.997 Phenylpropanoids and polyketides 0.996 Flavonoids 0.995 Flavonoid glycosides 0.991 Flavonoid O-glycosides 0.504 Flavonoid O-glycosides 0.504 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Catechols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Benzenediols; Disaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 3'-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 611.162 248 4.139 731120635555545921 731117597876946814 1356 +1 C21H32O10 [M + H]+ C21H33O10+ Terpenoids 0.966 Sesquiterpenoids 0.799 Guaiane sesquiterpenoids 0.431 Lipids and lipid-like molecules 0.811 Prenol lipids 0.694 Terpene glycosides 0.632 Terpene glycosides 0.632 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Lactones; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Gamma butyrolactones; Hexoses; Monosaccharides; Sesquiterpene lactones; Sesquiterpenoids; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 445.208 248 4.139 731120450049868073 731117597918889858 1357 +1 C14H17NO6 [M + Na]+ C14H17NNaO6+ Alkaloids 0.969 Ornithine alkaloids 0.981 Pyrrolidine alkaloids 0.966 Benzenoids 0.948 Phenol ethers 0.904 Anisoles 0.862 Anisoles 0.862 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 318.096 248 4.139 731120444194619645 731117597956638598 1358 +1 C12H14O5 [M + H]+ C12H15O5+ Polyketides 0.548 Phenylpropanoids (C6-C3) 0.494 Cinnamic acids and derivatives 0.422 Benzenoids 0.996 Phenol ethers 0.982 Anisoles 0.979 Anisoles 0.979 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Monocarboxylic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 239.092 248 4.140 731120448611221790 731117597994387338 1359 +1 C19H25NO8 [M + H]+ C19H26NO8+ Amino acids and Peptides 0.995 Amino acid glycosides 0.999 Cyanogenic glycosides 0.999 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.989 Glycosyl compounds 0.903 Cyanogenic glycosides 0.845 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Styrenes; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Carboxylic acid derivatives; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Cyanogenic glycosides; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 396.166 249 4.143 731120451421405492 731117598032136078 1360 +2 C26H20O4 [M + H]+ C26H21O4+ Shikimates and Phenylpropanoids 0.999 Diarylheptanoids 0.996 Linear diarylheptanoids 0.999 Phenylpropanoids and polyketides 0.960 Diarylheptanoids 0.956 Linear diarylheptanoids 0.963 Curcuminoids 0.885 Curcuminoids 0.885 Organic compounds; Styrenes; Ketones; Alkyl aryl ethers; 1,3-dicarbonyl compounds; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Acryloyl compounds; Organooxygen compounds; Curcuminoids; Cinnamic acids and derivatives; Enones; Hydroxycinnamic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Diarylheptanoids; Linear diarylheptanoids; Alpha,beta-unsaturated carbonyl compounds; Alpha,beta-unsaturated ketones; Beta-diketones; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 397.144 249 4.143 731120452583227712 731117598074079122 1361 +1 C15H17NO4 [M + H]+ C15H18NO4+ Amino acids and Peptides 0.654 Phenylpropanoids (C6-C3) 0.941 Cinnamic acid amides 0.920 Phenylpropanoids and polyketides 0.921 Cinnamic acids and derivatives 0.928 Hydroxycinnamic acids and derivatives 0.709 Hydroxycinnamic acids and derivatives 0.709 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 276.124 249 4.143 731120459986174339 731117598111827862 1362 +1 C30H39N5O9 [M + H]+ C30H40N5O9+ Alkaloids 0.501 Pseudoalkaloids (transamidation) 0.344 Purine nucleosides 0.237 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.969 Glycosyl compounds 0.943 Glycosylamines 0.767 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrimidines and pyrimidine derivatives; Alcohols and polyols; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Azoles; Diazines; Monosaccharides; Secondary alcohols; Glycosyl compounds; Glycosylamines; Polyols; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 614.282 249 4.143 731120491942576657 731117598149576602 1363 +1 C13H13NO3 [M + H]+ C13H14NO3+ Alkaloids 0.658 Lysine alkaloids 0.578 Piperidine alkaloids 0.302 Organoheterocyclic compounds 0.992 Piperidines 0.286 Piperidinones 0.551 Piperidinediones 0.655 Piperidinediones 0.655 Organic compounds; Organoheterocyclic compounds; Phenols; Lactams; Delta lactams; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Pyrrolidones; Piperidinones; Piperidinediones; Carboxylic acid imides; N-unsubstituted carboxylic acid imides; Carbonyl compounds; Benzenoids; Pyrrolidine-2-ones; Dicarboximides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 232.097 249 4.146 731120453036212556 731117598187325342 1364 +1 C15H22O5 [M + H]+ C15H23O5+ Terpenoids 0.994 Sesquiterpenoids 0.989 Arteminisin 0.548 Lipids and lipid-like molecules 0.738 Prenol lipids 0.796 Terpene lactones 0.705 Terpene lactones 0.705 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Alcohols and polyols; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Gamma butyrolactones; Terpene lactones; Cyclic alcohols and derivatives; Sesquiterpenoids; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 283.155 249 4.147 731120466801918391 731117598229268386 1365 +1 C17H22O10 [M + Na]+ C17H22NaO10+ Shikimates and Phenylpropanoids 0.573 Phenylpropanoids (C6-C3) 0.653 Cinnamic acids and derivatives 0.667 Phenylpropanoids and polyketides 0.818 Cinnamic acids and derivatives 0.787 Hydroxycinnamic acids and derivatives 0.611 Coumaric acids and derivatives 0.636 Coumaric acids and derivatives 0.636 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Styrenes; Coumaric acids and derivatives; Alcohols and polyols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Cinnamic acids and derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Hydroxycinnamic acids and derivatives; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 409.111 249 4.147 731120463769436569 731117598267017126 1366 +1 C15H19NO6 [M + H]+ C15H20NO6+ Alkaloids 0.968 Ornithine alkaloids 0.891 Pyrrolidine alkaloids 0.915 Benzenoids 0.989 Phenol ethers 0.886 Anisoles 0.773 Anisoles 0.773 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 310.129 249 4.148 731120456400044386 731117598308960170 1367 +1 C11H12O5 [M + H]+ C11H13O5+ Shikimates and Phenylpropanoids 0.931 Phenylpropanoids (C6-C3) 0.997 Cinnamic acids and derivatives 0.994 Phenylpropanoids and polyketides 0.958 Cinnamic acids and derivatives 0.952 Hydroxycinnamic acids and derivatives 0.968 Coumaric acids and derivatives 0.969 Coumaric acids and derivatives 0.969 Organic compounds; Styrenes; Coumaric acids and derivatives; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Cinnamic acids and derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Hydroxycinnamic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Hydroxycinnamic acids; Cinnamic acids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 225.076 249 4.148 731120495109276188 731117598346708910 1368 +1 C20H23NO5 [M + H]+ C20H24NO5+ Alkaloids 0.998 Tyrosine alkaloids 1.000 Phenethylisoquinoline alkaloids 0.568 Benzenoids 0.996 Phenanthrenes and derivatives 0.770 Phenanthrenes and derivatives 0.770 Organic compounds; Phenanthrenes and derivatives; Ketones; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Quaternary ammonium salts; Carbonyl compounds; Phenol ethers; Benzenoids; Amines; Cyclic ketones; Aralkylamines; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 358.165 249 4.149 731120470727786959 731117598384457650 1369 +1 C15H19NO4 [M + H]+ C15H20NO4+ Amino acids and Peptides 0.861 Phenylpropanoids (C6-C3) 0.992 Cinnamic acid amides 0.982 Phenylpropanoids and polyketides 0.937 Cinnamic acids and derivatives 0.955 Hydroxycinnamic acids and derivatives 0.812 Hydroxycinnamic acids and derivatives 0.812 Organic compounds; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 278.139 249 4.150 731120475685454298 731117598430594998 1370 +1 C20H30O11 [M + Na]+ C20H30NaO11+ Shikimates and Phenylpropanoids 0.760 Monoterpenoids 0.514 Cinnamic acids and derivatives 0.234 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.996 Glycosyl compounds 0.985 Phenolic glycosides 0.521 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; Phenoxy compounds; Chemical entities 469.169 249 4.151 731120496816357927 731117598468343738 1371 +1 C11H12O5 [M - H2O + H]+ C11H11O4+ Shikimates and Phenylpropanoids 0.846 Phenylpropanoids (C6-C3) 0.989 Cinnamic acids and derivatives 0.981 Phenylpropanoids and polyketides 0.938 Cinnamic acids and derivatives 0.933 Hydroxycinnamic acids and derivatives 0.959 Coumaric acids and derivatives 0.958 Coumaric acids and derivatives 0.958 Organic compounds; Styrenes; Coumaric acids and derivatives; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Cinnamic acids and derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Hydroxycinnamic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Hydroxycinnamic acids; Cinnamic acids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 207.066 249 4.154 731120477988127205 731117598510286782 1372 +1 C23H27NO11 [M + Na]+ C23H27NNaO11+ Alkaloids 0.301 Macrolides 0.175 Terpenoid tetrahydroisoquinoline alkaloids 0.174 Organic acids and derivatives 0.994 Carboxylic acids and derivatives 0.981 Amino acids, peptides, and analogues 0.469 Amino acids and derivatives 0.474 Alpha amino acids and derivatives 0.518 Organic compounds; Organoheterocyclic compounds; Alpha amino acids and derivatives; Alcohols and polyols; Phenols; Lactams; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 516.149 249 4.156 731120490843668998 731117598548035522 1373 +1 C18H24N2O7S [M + H]+ C18H25N2O7S+ Alkaloids 0.466 Phenylpropanoids (C6-C3) 0.857 Cinnamic acid amides 0.203 Phenylpropanoids and polyketides 0.854 Cinnamic acids and derivatives 0.895 Hydroxycinnamic acids and derivatives 0.900 Hydroxycinnamic acids and derivatives 0.900 Organic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Fatty Acyls; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 413.139 249 4.157 731120638294426444 731117598585784262 1374 +1 C16H16O9 [M + H]+ C16H17O9+ Shikimates and Phenylpropanoids 0.976 Phenylpropanoids (C6-C3) 0.985 Cinnamic acids and derivatives 0.984 Phenylpropanoids and polyketides 0.855 Cinnamic acids and derivatives 0.902 Hydroxycinnamic acids and derivatives 0.835 Hydroxycinnamic acid esters 0.735 Coumaric acid esters 0.774 Organic compounds; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alcohols and polyols; Phenols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Coumaric acid esters; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Cyclic alcohols and derivatives; Hydroxycinnamic acids and derivatives; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Cyclitols and derivatives; Quinic acids and derivatives; Cyclohexanols; Hydroxycinnamic acid esters; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 353.087 249 4.157 731120487752466928 731117598627727306 1375 +1 C15H17NO5 [M + H]+ C15H18NO5+ Amino acids and Peptides 0.716 Phenylpropanoids (C6-C3) 0.980 Cinnamic acid amides 0.925 Phenylpropanoids and polyketides 0.965 Cinnamic acids and derivatives 0.981 Hydroxycinnamic acids and derivatives 0.930 Hydroxycinnamic acids and derivatives 0.930 Organic compounds; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 292.119 249 4.158 731120643113681802 731117598665476046 1376 +1 C30H20O8 [M + K]+ C30H20KO8+ Polyketides 0.728 Naphthalenes 0.477 Bisnaphthalenes 0.534 Benzenoids 0.994 Naphthalenes 0.594 Naphthols and derivatives 0.547 Naphthols and derivatives 0.547 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Naphthols and derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 547.079 250 4.160 731120521743106668 731117598740973526 1378 +1 C23H27NO11 [M - H2O + H]+ C23H26NO10+ Polyketides 0.668 Aromatic polyketides 0.804 Depsides and depsidones 0.829 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.994 Amino acids, peptides, and analogues 0.923 Amino acids and derivatives 0.922 N-acyl-alpha amino acids 0.704 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ketones; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Benzoic acids and derivatives; Hippuric acids and derivatives; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Carboxylic acid esters; Hippuric acids; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; O-methoxybenzoic acids and derivatives; N-acyl-alpha amino acids; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 476.156 250 4.160 731120645961614240 731117598703224786 1377 +1 C23H27NO11 [M + H]+ C23H28NO11+ Shikimates and Phenylpropanoids 0.383 Aromatic polyketides 0.270 Depsides and depsidones 0.358 Benzenoids 0.998 Benzene and substituted derivatives 0.945 Benzoic acids and derivatives 0.720 Methoxybenzoic acids and derivatives 0.701 Methoxybenzoic acids and derivatives 0.701 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Benzoic acids and derivatives; Methoxyphenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Benzoic acid esters; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Methoxybenzoic acids and derivatives; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 494.167 250 4.160 731120488826208763 731117598778722266 1379 +1 C14H21N3O4 [M + H]+ C14H22N3O4+ Amino acids and Peptides 0.424 Histidine alkaloids 0.214 Imidazole alkaloids 0.212 Organic acids and derivatives 0.846 Carboxylic acids and derivatives 0.803 Amino acids, peptides, and analogues 0.503 Amino acids and derivatives 0.501 Amino acids and derivatives 0.501 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 296.161 250 4.163 731120651523261400 731117598820665310 1380 +2 C22H25N5O7S [M + H]+ C22H26N5O7S+ Carbohydrates 0.431 Nucleosides 0.394 Cyclamides 0.446 Benzenoids 0.831 Benzene and substituted derivatives 0.738 Benzene and substituted derivatives 0.738 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Imidazoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Dialkyl ethers; Thioethers; Diazines; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Substituted imidazoles; N-substituted imidazoles; Benzenoids; Sulfenyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 504.154 250 4.165 731120497797825075 731117598858414050 1381 +1 C17H30O10 [M + Na]+ C17H30NaO10+ Fatty acids 0.468 Fatty acyl glycosides 0.675 Fatty acyl glycosides of mono- and disaccharides 0.557 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.984 Glycosyl compounds 0.759 O-glycosyl compounds 0.753 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 417.174 250 4.166 731120657667916817 731117598896162790 1382 +1 C23H27N3O6 [M + H]+ C23H28N3O6+ Amino acids and Peptides 0.998 Oligopeptides 0.798 Cyclic peptides 0.645 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.997 Peptides 0.989 Oligopeptides 0.948 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenols; Phenethylamines; Amphetamines and derivatives; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Cyclic peptides; Benzene and substituted derivatives; Alpha amino acid amides; N-acyl-alpha amino acids; Benzenoids; Amines; Primary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Valine and derivatives; Tyrosine and derivatives; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Oligopeptides; Chemical entities 442.198 250 4.167 731120692392559811 731117598933911530 1383 +1 C22H27NO13 [M + H]+ C22H28NO13+ Shikimates and Phenylpropanoids 0.300 Amino acid glycosides 0.542 Cyanogenic glycosides 0.626 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.987 Monosaccharides 0.938 Hexoses 0.796 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Monocarboxylic acids and derivatives; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 514.157 251 4.177 731120526449115778 731117598971660270 1384 +1 C20H23NO6 [M + H]+ C20H24NO6+ Alkaloids 0.978 Tyrosine alkaloids 0.895 Isoquinoline alkaloids 0.260 Benzenoids 0.984 Phenols 0.857 Benzenediols 0.627 Catechols 0.586 Catechols 0.586 Organic compounds; Organoheterocyclic compounds; Phenols; Catechols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Benzenediols; Carbonyl compounds; Dialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Secondary amines; Aralkylamines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 374.161 251 4.177 731120542974673588 731117599013603314 1385 +1 C13H15NO5 [M + H]+ C13H16NO5+ Amino acids and Peptides 0.797 Phenylpropanoids (C6-C3) 0.794 Dipeptides 0.147 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.986 Amino acids and derivatives 0.985 N-acyl-alpha amino acids 0.756 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Styrenes; Coumaric acids and derivatives; Alpha amino acids and derivatives; Phenols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Amino acids and derivatives; Coumaric acid esters; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; N-acyl-alpha amino acids; Benzenoids; Cinnamic acid amides; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 266.103 251 4.179 731120499026756158 731117599051352054 1386 +2 C29H41N3O8S [M + Na]+ C29H41N3NaO8S+ Amino acids and Peptides 0.616 Macrolides 0.787 Polyene macrolides 0.283 Organic acids and derivatives 0.961 Carboxylic acids and derivatives 0.950 Amino acids, peptides, and analogues 0.785 Amino acids and derivatives 0.778 Alpha amino acids and derivatives 0.688 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Lactones; Alpha amino acids and derivatives; Alcohols and polyols; Macrolides and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monoalkylamines; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Amines; Primary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 614.249 251 4.181 731120634209174326 731117599093295098 1387 +1 C16H29NO8 [M + H]+ C16H30NO8+ Amino acids and Peptides 0.976 Amino acid glycosides 0.998 Cyanogenic glycosides 0.998 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.993 Glycosyl compounds 0.944 Cyanogenic glycosides 0.630 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 364.197 251 4.181 731120547307389631 731117599131043838 1388 +2 C18H17NO3 [M + H]+ C18H18NO3+ Alkaloids 0.992 Tyrosine alkaloids 0.888 Isoquinoline alkaloids 0.297 Benzenoids 0.998 Phenol ethers 0.948 Anisoles 0.942 Anisoles 0.942 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 296.129 251 4.184 731120528474964640 731117599168792578 1389 +1 C17H16N2O9 [M + H]+ C17H17N2O9+ Shikimates and Phenylpropanoids 0.502 Coumarins 0.426 Simple coumarins 0.370 Benzenoids 0.946 Benzene and substituted derivatives 0.765 Nitrobenzenes 0.562 Nitrobenzenes 0.562 Organic compounds; Nitrobenzenes; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic 1,3-dipolar compounds; Propargyl-type 1,3-dipolar organic compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Nitroaromatic compounds; Organic nitrogen compounds; Chemical entities 393.094 251 4.185 731120623144600333 731117599210735622 1390 +1 C13H23NO3S [M + H]+ C13H24NO3S+ Fatty acids 0.427 Fatty amides 0.186 Imidazole alkaloids 0.087 Organic acids and derivatives 0.986 Carboxylic acids and derivatives 0.968 Amino acids, peptides, and analogues 0.630 Amino acids and derivatives 0.630 Alpha amino acids and derivatives 0.629 Organic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Thioethers; Carboxylic acids; Carbonyl compounds; Sulfenyl compounds; Dialkylthioethers; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 274.147 251 4.186 731120504101864009 731117599256872970 1391 +1 C17H33NO10 [M + H]+ C17H34NO10+ Amino acids and Peptides 0.921 Amino acid glycosides 0.977 Cyanogenic glycosides 0.978 Lipids and lipid-like molecules 0.543 Fatty Acyls 0.532 Fatty acyl glycosides 0.573 Alkyl glycosides 0.546 Alkyl glycosides 0.546 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 412.219 251 4.188 731120510410097238 731117599294621710 1392 +1 C18H21NO3 [M + H]+ C18H22NO3+ Alkaloids 0.999 Tyrosine alkaloids 1.000 Isoquinoline alkaloids 0.983 Organoheterocyclic compounds 0.992 Isoquinolines and derivatives 0.968 Benzylisoquinolines 0.991 Benzylisoquinolines 0.991 Organic compounds; Organoheterocyclic compounds; Benzylisoquinolines; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Isoquinolines and derivatives; Tetrahydroisoquinolines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 300.160 251 4.189 731120513979449953 731117599340759058 1393 +1 C16H19NO9 [M + H]+ C16H20NO9+ Alkaloids 0.414 Amino acid glycosides 0.309 Cyanogenic glycosides 0.387 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.937 Glycosyl compounds 0.942 Phenolic glycosides 0.678 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acids; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 370.114 252 4.192 731120524603622007 731117599378507798 1394 +1 C15H22N4O8S [M + K]+ C15H22KN4O8S+ Carbohydrates 0.693 Nucleosides 0.625 Purine nucleosides 0.155 Organic oxygen compounds 1.000 Organooxygen compounds 0.998 Carbohydrates and carbohydrate conjugates 0.981 Glycosyl compounds 0.950 Glycosylamines 0.855 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Organonitrogen compounds; Primary alcohols; Nucleosides, nucleotides, and analogues; Organooxygen compounds; Azoles; Pentoses; Monosaccharides; Secondary alcohols; Glycosyl compounds; Glycosylamines; Benzene and substituted derivatives; Polyols; Benzenoids; Sulfenyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 457.078 252 4.195 731120609542472417 731117599433033754 1395 +1 C11H18O9 [M - H4O2 + H]+ C11H15O7+ Carbohydrates 0.942 Saccharides 0.972 Disaccharides 0.915 Lipids and lipid-like molecules 0.678 Fatty Acyls 0.711 Fatty acyl glycosides 0.601 Fatty acyl glycosides of mono- and disaccharides 0.623 Fatty acyl glycosides of mono- and disaccharides 0.623 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 259.081 252 4.198 731120527329919630 731117599470782494 1396 +1 C18H29NO10 [M + H]+ C18H30NO10+ Amino acids and Peptides 0.978 Amino acid glycosides 0.995 Cyanogenic glycosides 0.995 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.997 Glycosyl compounds 0.981 Cyanogenic glycosides 0.903 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Cyanogenic glycosides; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 420.187 252 4.203 731120632216879908 731117599525308450 1397 +1 C18H26O10 [M + Na]+ C18H26NaO10+ Shikimates and Phenylpropanoids 0.971 Phenylethanoids (C6-C2) 0.843 Phenylethanoids 0.841 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.999 Disaccharides 0.982 Disaccharides 0.982 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 425.143 252 4.204 731120529120887467 731117599571445798 1398 +1 C21H29N5O6 [M + H]+ C21H30N5O6+ Amino acids and Peptides 0.653 Ornithine alkaloids 0.320 Polyamines 0.167 Organic acids and derivatives 0.960 Carboxylic acids and derivatives 0.902 Amino acids, peptides, and analogues 0.574 Amino acids and derivatives 0.567 Amino acids and derivatives 0.567 Organic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 448.218 252 4.204 731120614860849900 731117599613388842 1399 +1 C17H23NO9S [M + K]+ C17H23KNO9S+ Amino acids and Peptides 0.954 β-lactams 0.646 Cephalosporins 0.065 Benzenoids 0.670 Benzene and substituted derivatives 0.778 Benzene and substituted derivatives 0.778 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Acetals; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 456.072 252 4.205 731120588357042890 731117599655331886 1400 +1 C11H18O9 [M + H]+ C11H19O9+ Carbohydrates 0.968 Saccharides 0.989 Disaccharides 0.964 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.996 Disaccharides 0.700 Disaccharides 0.700 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 295.103 252 4.205 731120638340563798 731117599693080626 1401 +1 C19H21NO6 [M + H]+ C19H22NO6+ Alkaloids 0.926 Tyrosine alkaloids 0.783 Phenylethylamines 0.269 Benzenoids 0.994 Phenols 0.836 Benzenediols 0.670 Catechols 0.738 Catechols 0.738 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Catechols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Benzenediols; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 360.144 253 4.208 731120596829536982 731117599735023670 1402 +1 C16H15NO6 [M + H]+ C16H16NO6+ Alkaloids 0.635 Tyrosine alkaloids 0.140 Phenylethylamines 0.118 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.992 Amino acids, peptides, and analogues 0.708 Amino acids and derivatives 0.704 N-acyl-alpha amino acids and derivatives 0.626 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenols; Catechols; Benzoic acids and derivatives; Benzamides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acid esters; Hydroxybenzoic acid derivatives; Benzenediols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Methyl esters; Vinylogous acids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 318.098 253 4.210 731120620552520439 731117599772772410 1403 +2 C19H22N4O6 [M + K]+ C19H22KN4O6+ Amino acids and Peptides 0.468 Small peptides 0.289 Purine nucleosides 0.122 Benzenoids 0.904 Benzene and substituted derivatives 0.785 Benzene and substituted derivatives 0.785 Organic compounds; Organoheterocyclic compounds; Imidazoles; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Substituted imidazoles; N-substituted imidazoles; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 441.116 253 4.210 731120640156697461 731117599806326846 1404 +1 C16H21NO5 [M + H]+ C16H22NO5+ Alkaloids 0.442 Phenylpropanoids (C6-C3) 0.655 Cinnamic acid amides 0.394 Phenylpropanoids and polyketides 0.586 Cinnamic acids and derivatives 0.846 Cinnamic acids and derivatives 0.846 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 308.150 253 4.212 731120622981022466 731117599848269890 1405 +4 C27H22O6 [M + H]+ C27H23O6+ Shikimates and Phenylpropanoids 0.985 Flavonoids 0.786 Chalcones 0.695 Phenylpropanoids and polyketides 0.937 Linear 1,3-diarylpropanoids 0.497 Chalcones and dihydrochalcones 0.544 Chalcones and dihydrochalcones 0.544 Organic compounds; Organoheterocyclic compounds; Styrenes; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Acryloyl compounds; Organooxygen compounds; Cinnamic acids and derivatives; Carboxylic acid esters; Enones; Chalcones and dihydrochalcones; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Alpha,beta-unsaturated carbonyl compounds; Aryl ketones; Alpha,beta-unsaturated ketones; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 443.149 253 4.214 731120629159232284 731117599886018630 1406 +1 C17H25NO10 [M + H]+ C17H26NO10+ Amino acids and Peptides 0.998 Amino acid glycosides 1.000 Cyanogenic glycosides 1.000 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.989 Glycosyl compounds 0.966 Cyanogenic glycosides 0.940 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Cyanogenic glycosides; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 404.156 253 4.216 731120646292964267 731117599927961674 1407 +6 C30H18F5N3O5 [M + K]+ C30H18F5KN3O5+ Alkaloids 0.681 Anthranilic acid alkaloids 0.063 Simple coumarins 0.017 Benzenoids 0.999 Phenol ethers 0.729 Phenol ethers 0.729 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Alkyl fluorides; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Alkyl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 634.077 253 4.217 731120653649773555 731117599965710414 1408 +1 C24H35NO9 [M + H]+ C24H36NO9+ Alkaloids 0.681 Amino acid glycosides 0.648 Cyanogenic glycosides 0.747 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.989 Monosaccharides 0.970 Hexoses 0.790 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 482.239 253 4.217 731120643315008405 731117600003459154 1409 +1 C27H30O15 [M + Na]+ C27H30NaO15+ Shikimates and Phenylpropanoids 0.997 Flavonoids 0.991 Flavones 0.994 Phenylpropanoids and polyketides 0.993 Flavonoids 0.955 Flavonoid glycosides 0.943 Flavonoid C-glycosides 0.955 Flavonoid 8-C-glycosides 0.512 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Flavones; Acetals; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; O-methylated flavonoids; 7-O-methylated flavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid 8-C-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 617.148 253 4.218 731120647958102966 731117600045402198 1410 +2 C14H8O11 [M + H]+ C14H9O11+ Shikimates and Phenylpropanoids 0.995 Phenolic acids (C6-C1) 0.866 Gallotannins 0.908 Phenylpropanoids and polyketides 0.777 Tannins 0.683 Hydrolyzable tannins 0.763 Hydrolyzable tannins 0.763 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Coumarins and derivatives; Ellagic acids and derivatives; Tannins; Phenylpropanoids and polyketides; Organooxygen compounds; Pyranones and derivatives; Hydrolyzable tannins; Isocoumarins and derivatives; Benzene and substituted derivatives; Polyols; Benzenoids; 7,8-dihydroxycoumarins; Hydroxycoumarins; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 353.014 253 4.219 731120658821350429 731117600083150938 1411 +1 C27H30O15 [M + H]+ C27H31O15+ Shikimates and Phenylpropanoids 1.000 Flavonoids 1.000 Flavones 0.999 Phenylpropanoids and polyketides 0.999 Flavonoids 0.998 Flavonoid glycosides 0.996 Flavonoid O-glycosides 0.600 Flavonoid O-glycosides 0.600 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Disaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 595.167 253 4.219 731120713972254028 731117600120899678 1412 +2 C15H14O6 [M - H2O + H]+ C15H13O5+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.999 Flavan-3-ols 0.993 Phenylpropanoids and polyketides 0.994 Flavonoids 0.992 Flavans 0.991 Flavan-3-ols 0.969 Catechins 0.929 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Catechols; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Flavonoids; Flavans; Benzenediols; Catechins; Secondary alcohols; Benzene and substituted derivatives; Polyols; Benzenoids; 3-hydroxyflavonoids; 3'-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; Flavan-3-ols; 1-benzopyrans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 273.076 253 4.219 731120720137880949 731117600162842722 1413 +1 C18H14FN3O6 [M + K]+ C18H14FKN3O6+ Alkaloids 0.324 Anthranilic acid alkaloids 0.304 Simple coumarins 0.363 Benzenoids 0.996 Benzene and substituted derivatives 0.884 Halobenzenes 0.783 Fluorobenzenes 0.830 Fluorobenzenes 0.830 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 426.052 253 4.220 731120665662260313 731117600246728810 1415 +3 C11H17IN2O5 [M + H]+ C11H18IN2O5+ Alkaloids 0.149 Tyrosine alkaloids 0.635 Phenylethylamines 0.494 Organic acids and derivatives 0.952 Carboxylic acids and derivatives 0.908 Amino acids, peptides, and analogues 0.697 Amino acids and derivatives 0.694 Amino acids and derivatives 0.694 Organic compounds; Amino acids, peptides, and analogues; Halobenzenes; Phenols; Phenethylamines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Aryl iodides; Carboxylic acid derivatives; Iodobenzenes; Organoiodides; Carbonyl compounds; Benzene and substituted derivatives; Halophenols; Phenol ethers; Benzenoids; Iodophenols; O-iodophenols; Aryl halides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 385.025 253 4.220 731120733748397505 731117600288671854 1416 +1 C11H15N3O5 [M + Na]+ C11H15N3NaO5+ Shikimates and Phenylpropanoids 0.620 Flavonoids 0.888 Flavan-3-ols 0.955 Phenylpropanoids and polyketides 0.279 Flavonoids 0.684 Flavans 0.630 Flavan-3-ols 0.833 Catechins 0.794 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Ethers; Organonitrogen compounds; Organooxygen compounds; Flavonoids; Flavans; Catechins; Secondary alcohols; Benzene and substituted derivatives; Polyols; Benzenoids; 5-hydroxyflavonoids; Flavan-3-ols; 1-benzopyrans; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 292.090 253 4.220 731120685069304994 731117600376752246 1418 +1 C17H29NO8 [M + H]+ C17H30NO8+ Amino acids and Peptides 0.932 Amino acid glycosides 0.888 Cyanogenic glycosides 0.841 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.990 Monosaccharides 0.947 Hexoses 0.833 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 376.197 253 4.220 731120698436551930 731117600339003506 1417 +1 C15H14O6 [M + H]+ C15H15O6+ Shikimates and Phenylpropanoids 1.000 Flavonoids 1.000 Flavan-3-ols 0.997 Phenylpropanoids and polyketides 0.995 Flavonoids 0.998 Flavans 0.997 Flavan-3-ols 0.994 Catechins 0.978 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Catechols; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Flavonoids; Flavans; Benzenediols; Catechins; Secondary alcohols; Benzene and substituted derivatives; Polyols; Benzenoids; 3-hydroxyflavonoids; 3'-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; Flavan-3-ols; 1-benzopyrans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 291.087 253 4.221 731120739465233899 731117600422889594 1419 +1 C22H33N5O4 [M + H]+ C22H34N5O4+ Amino acids and Peptides 0.892 Small peptides 0.635 Purine nucleosides 0.221 Organic acids and derivatives 0.814 Carboxylic acids and derivatives 0.763 Amino acids, peptides, and analogues 0.650 Amino acids and derivatives 0.638 Amino acids and derivatives 0.638 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Imidazoles; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Nucleosides, nucleotides, and analogues; Organooxygen compounds; Amino acids and derivatives; Azoles; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Substituted imidazoles; N-substituted imidazoles; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 432.260 253 4.222 731120660872365111 731117600502581378 1421 +1 C28H41NO13 [M + H]+ C28H42NO13+ Alkaloids 0.591 Tyrosine alkaloids 0.961 Isoquinoline alkaloids 0.497 Organic acids and derivatives 0.922 Carboxylic acids and derivatives 0.929 Amino acids, peptides, and analogues 0.636 Amino acids and derivatives 0.638 Amino acids 0.507 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Amino acids, peptides, and analogues; Tetralins; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Sugar acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Amino acids and derivatives; Glucuronides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 600.267 253 4.222 731120690089886893 731117600460638334 1420 +1 C13H18O2 [M + H]+ C13H19O2+ Terpenoids 0.889 Sesquiterpenoids 0.406 Bisabolane sesquiterpenoids 0.373 Benzenoids 0.653 Benzene and substituted derivatives 0.501 Benzene and substituted derivatives 0.501 Organic compounds; Ketones; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 207.138 253 4.222 731120699866809605 731117600540330118 1422 +1 C13H20O3 [M + H]+ C13H21O3+ Terpenoids 0.966 Sesquiterpenoids 0.329 Apocarotenoids(ε-) 0.189 Lipids and lipid-like molecules 0.736 Prenol lipids 0.644 Prenol lipids 0.644 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Cyclic ketones; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 225.149 253 4.222 731120702706353427 731117600578078858 1423 +1 C30H26O12 [M + H]+ C30H27O12+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.996 Proanthocyanins 0.998 Phenylpropanoids and polyketides 0.999 Flavonoids 1.000 Biflavonoids and polyflavonoids 0.934 Biflavonoids and polyflavonoids 0.934 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Catechols; Tannins; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Flavonoids; Flavans; Proanthocyanidins; Benzenediols; Catechins; Biflavonoids and polyflavonoids; Secondary alcohols; Benzene and substituted derivatives; Polyols; Benzenoids; 3-hydroxyflavonoids; 3'-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; Flavan-3-ols; 1-benzopyrans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; B-type proanthocyanidins; Chemical entities 579.151 253 4.223 731121067224927129 731117600620021902 1424 +1 C14H16O4 [M + H]+ C14H17O4+ Shikimates and Phenylpropanoids 0.348 Coumarins 0.260 Isocoumarins 0.363 Benzenoids 0.985 Phenol ethers 0.817 Anisoles 0.840 Anisoles 0.840 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 249.113 253 4.223 731120667931378790 731117600657770642 1425 +3 C9H18Cl2N2O4 [M + Na]+ C9H18Cl2N2NaO4+ Amino acids and Peptides 0.233 Small peptides 0.198 Halogenated fatty acids 0.510 Organic 1,3-dipolar compounds 0.302 Allyl-type 1,3-dipolar organic compounds 0.400 Organic nitro compounds 0.506 Organic nitro compounds 0.506 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Alkyl chlorides; Carboxylic acid derivatives; Organic nitro compounds; Organochlorides; Carbonyl compounds; Alkyl halides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 311.053 253 4.223 731120695299212517 731117600733268122 1427 +1 C21H29N3O4 [M + K]+ C21H29KN3O4+ Alkaloids 0.865 Tryptophan alkaloids 0.291 Carboline alkaloids 0.313 Organic acids and derivatives 0.917 Carboxylic acids and derivatives 0.892 Amino acids, peptides, and analogues 0.506 Amino acids and derivatives 0.503 Amino acids and derivatives 0.503 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Dialkyl ethers; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 426.177 253 4.223 731120717982008681 731117600775211166 1428 +1 C20H35N3O3 [M + K]+ C20H35KN3O3+ Amino acids and Peptides 0.255 Linear polyketides 0.597 Open-chain polyketides 0.452 Lipids and lipid-like molecules 0.637 Lipids and lipid-like molecules 0.637 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 404.229 253 4.224 731120669479076988 731117600817154210 1429 +1 C19H32O8 [M - H2O + H]+ C19H31O7+ Terpenoids 0.996 Apocarotenoids 0.993 Megastigmanes 0.987 Lipids and lipid-like molecules 0.944 Fatty Acyls 0.526 Fatty acyl glycosides 0.637 Alkyl glycosides 0.651 Alkyl glycosides 0.651 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Aldehydes; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Sesquiterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Polyols; Cyclic ketones; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 371.207 253 4.224 731120709148804395 731117600854902950 1430 +1 C15H12O6 [M + H]+ C15H13O6+ Shikimates and Phenylpropanoids 0.980 Flavonoids 0.777 Flavandiols (Leucoanthocyanidins) 0.225 Organoheterocyclic compounds 0.870 Benzopyrans 0.782 1-benzopyrans 0.716 1-benzopyrans 0.716 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alcohols and polyols; Phenols; Catechols; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzenediols; Benzene and substituted derivatives; Polyols; Benzenoids; 1-benzopyrans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 289.071 253 4.225 731120733555459508 731117600896845994 1431 +1 C21H39NO8 [M + H]+ C21H40NO8+ Terpenoids 0.439 Linear polyketides 0.227 Labdane diterpenoids 0.640 Lipids and lipid-like molecules 0.736 Fatty Acyls 0.554 Fatty Acyls 0.554 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Cyclic alcohols and derivatives; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Polyols; Amines; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 434.276 254 4.225 731120672004048011 731117600938789038 1432 +1 C19H32O8 [M + Na]+ C19H32NaO8+ Terpenoids 0.998 Apocarotenoids 0.995 Megastigmanes 0.993 Lipids and lipid-like molecules 0.947 Fatty Acyls 0.491 Fatty acyl glycosides 0.604 Alkyl glycosides 0.647 Alkyl glycosides 0.647 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Aldehydes; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Sesquiterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Polyols; Cyclic ketones; Fatty acyl glycosides of mono- and disaccharides; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 411.200 254 4.226 731121068936203183 731117600976537778 1433 +1 C16H31NO8 [M + H]+ C16H32NO8+ Amino acids and Peptides 0.978 Amino acid glycosides 0.995 Cyanogenic glycosides 0.995 Lipids and lipid-like molecules 0.677 Fatty Acyls 0.542 Fatty acyl glycosides 0.551 Fatty acyl glycosides of mono- and disaccharides 0.550 Fatty acyl glycosides of mono- and disaccharides 0.550 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Monoalkylamines; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Amines; Primary amines; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 366.213 254 4.226 731120713515074881 731117601014286518 1434 +1 C11H13N3O5 [M + Na]+ C11H13N3NaO5+ Alkaloids 0.615 Nucleosides 0.294 Purine nucleosides 0.085 Organoheterocyclic compounds 0.956 Azoles 0.716 Azoles 0.716 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Secondary alcohols; Polyols; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 290.076 254 4.227 731120681437037719 731117601056229562 1435 +1 C16H12N2O6 [M + H]+ C16H13N2O6+ Alkaloids 0.797 Anthranilic acid alkaloids 0.562 Phenoxazine alkaloids 0.394 Benzenoids 0.941 Benzene and substituted derivatives 0.751 Benzoic acids and derivatives 0.570 Benzoic acids 0.566 Benzoic acids 0.566 Organic compounds; Organoheterocyclic compounds; Phenols; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acids; Benzene and substituted derivatives; Benzenoids; Benzoic acids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 329.077 254 4.227 731120692262536376 731117601093978302 1436 +1 C22H37NO13 [M + H]+ C22H38NO13+ Amino acids and Peptides 0.696 Amino acid glycosides 0.611 Cyanogenic glycosides 0.750 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.980 Disaccharides 0.728 Disaccharides 0.728 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 524.234 254 4.232 731120697341838575 731117601169475782 1438 +1 C22H35NO13 [M + H]+ C22H36NO13+ Alkaloids 0.344 Tyrosine alkaloids 0.429 Cyanogenic glycosides 0.376 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.984 Glycosyl compounds 0.957 O-glycosyl compounds 0.948 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Dialkylamines; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Amines; Secondary amines; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 522.219 254 4.232 731120744620033548 731117601131727042 1437 +1 C24H39NO13 [M + H]+ C24H40NO13+ Alkaloids 0.451 Monoterpenoids 0.370 Terpenoid tetrahydroisoquinoline alkaloids 0.393 Lipids and lipid-like molecules 0.269 Prenol lipids 0.414 Terpene glycosides 0.578 Terpene glycosides 0.578 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Monoterpenoids; Acetals; Secondary alcohols; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Methoxybenzoic acids and derivatives; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 550.251 254 4.232 731121073185033147 731117601207224522 1439 +1 C16H22O9 [M + H]+ C16H23O9+ Terpenoids 0.905 Monoterpenoids 0.976 Secoiridoid monoterpenoids 0.538 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.997 Monosaccharides 0.974 Hexoses 0.831 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 359.134 254 4.237 731120706686747936 731117601244973262 1440 +1 C14H22N6O6 [M + H]+ C14H23N6O6+ Carbohydrates 0.930 Nucleosides 0.793 Purine nucleosides 0.478 Organic oxygen compounds 0.999 Organooxygen compounds 0.990 Carbohydrates and carbohydrate conjugates 0.615 Glycosyl compounds 0.642 Glycosylamines 0.593 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrimidines and pyrimidine derivatives; Imidazoles; Alcohols and polyols; Purines and purine derivatives; Organic acids and derivatives; Organonitrogen compounds; Primary alcohols; Nucleosides, nucleotides, and analogues; Organooxygen compounds; Azoles; Aminopyrimidines and derivatives; Diazines; Monosaccharides; Secondary alcohols; Imidazopyrimidines; Glycosyl compounds; Glycosylamines; Substituted imidazoles; N-substituted imidazoles; Amines; Primary amines; 6-aminopurines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 371.168 254 4.238 731120752392078894 731117601282722002 1441 +1 C20H23NO5 [M + H]+ C20H24NO5+ Alkaloids 1.000 Tyrosine alkaloids 1.000 Phenethylisoquinoline alkaloids 0.992 Alkaloids and derivatives 0.504 Alkaloids and derivatives 0.504 Organic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Tropones; Carbonyl compounds; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tertiary amines; Cyclic ketones; Aralkylamines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 358.165 254 4.239 731120693541799118 731117601320470742 1442 +1 C22H36O13 [M + Na]+ C22H36NaO13+ Terpenoids 0.917 Monoterpenoids 0.802 Secoiridoid monoterpenoids 0.738 Lipids and lipid-like molecules 0.949 Prenol lipids 0.693 Terpene glycosides 0.555 Terpene glycosides 0.555 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 531.206 255 4.243 731120710310626614 731117601400162526 1444 +1 C22H36O13 [M + H3N + H]+ C22H40NO13+ Terpenoids 0.961 Monoterpenoids 0.687 Secoiridoid monoterpenoids 0.766 Lipids and lipid-like molecules 0.969 Saccharolipids 0.610 Saccharolipids 0.610 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Monosaccharides; Monoterpenoids; Monocyclic monoterpenoids; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 526.250 255 4.243 731120714777560410 731117601362413786 1443 +2 C32H37N3O10 [M + Na]+ C32H37N3NaO10+ Amino acids and Peptides 0.309 Amino acid glycosides 0.260 Cyanogenic glycosides 0.401 Organic oxygen compounds 0.999 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.917 Glycosyl compounds 0.870 O-glycosyl compounds 0.713 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 646.235 255 4.244 731120760663246416 731117601437911266 1445 +1 C16H21NO7 [M + H]+ C16H22NO7+ Alkaloids 0.394 Ornithine alkaloids 0.540 Pyrrolidine alkaloids 0.737 Benzenoids 0.810 Benzene and substituted derivatives 0.763 Phenoxy compounds 0.532 Phenoxy compounds 0.532 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 340.140 255 4.245 731120763523761773 731117601479854310 1446 +1 C26H31NO12 [M + H]+ C26H32NO12+ Alkaloids 0.985 Tyrosine alkaloids 0.877 Terpenoid tetrahydroisoquinoline alkaloids 0.815 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.907 Glycosyl compounds 0.901 O-glycosyl compounds 0.862 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Benzoic acids and derivatives; Methoxyphenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Benzoic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Methoxybenzoic acids and derivatives; M-methoxybenzoic acids and derivatives; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 550.193 255 4.251 731120789469726402 731117601517603050 1447 +1 C21H26N2O6S [M + H]+ C21H27N2O6S+ Alkaloids 0.867 Tyrosine alkaloids 0.028 Phenylethylamines 0.003 Benzenoids 1.000 Benzene and substituted derivatives 0.997 Benzenesulfonamides 0.928 Benzenesulfonamides 0.928 Organic compounds; Organosulfur compounds; Benzenesulfonamides; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organosulfonic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Sulfonyls; Organosulfonamides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aminosulfonyl compounds; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Benzenesulfonyl compounds; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 435.159 255 4.251 731120726680995207 731117601555351790 1448 +1 C19H23NO6 [M + H]+ C19H24NO6+ Alkaloids 0.970 Tyrosine alkaloids 0.982 Phenylethylamines 0.485 Benzenoids 0.971 Phenol ethers 0.651 Anisoles 0.654 Anisoles 0.654 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 362.160 255 4.252 731120732020344222 731117601597294834 1449 +1 C14H17NO6 [M + Na]+ C14H17NNaO6+ Alkaloids 0.388 Cyclic polyketides 0.314 Cinnamic acid amides 0.121 Benzenoids 0.948 Phenol ethers 0.911 Anisoles 0.898 Anisoles 0.898 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 318.095 256 4.264 731120768036832899 731117601635043574 1450 +1 C16H18O8 [M + H]+ C16H19O8+ Shikimates and Phenylpropanoids 0.995 Phenylpropanoids (C6-C3) 1.000 Cinnamic acids and derivatives 1.000 Phenylpropanoids and polyketides 0.994 Cinnamic acids and derivatives 0.998 Hydroxycinnamic acids and derivatives 0.990 Hydroxycinnamic acid esters 0.983 Coumaric acid esters 0.988 Organic compounds; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alcohols and polyols; Phenols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Coumaric acid esters; Hydroxy acids and derivatives; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Cyclic alcohols and derivatives; Alpha hydroxy acids and derivatives; Hydroxycinnamic acids and derivatives; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Cyclitols and derivatives; Quinic acids and derivatives; Cyclohexanols; Hydroxycinnamic acid esters; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 339.108 256 4.269 731120732645295529 731117601672792314 1451 +1 C18H35NO7 [M + H]+ C18H36NO7+ Amino acids and Peptides 0.988 Amino acid glycosides 0.999 Cyanogenic glycosides 0.999 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.996 Glycosyl compounds 0.980 Cyanogenic glycosides 0.771 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Fatty acyl glycosides of mono- and disaccharides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 378.249 256 4.272 731120731097597330 731117601710541054 1452 +1 C16H18O8 [M + Na]+ C16H18NaO8+ Shikimates and Phenylpropanoids 0.993 Phenylpropanoids (C6-C3) 0.999 Cinnamic acids and derivatives 1.000 Phenylpropanoids and polyketides 0.994 Cinnamic acids and derivatives 0.997 Hydroxycinnamic acids and derivatives 0.990 Hydroxycinnamic acid esters 0.986 Coumaric acid esters 0.989 Organic compounds; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alcohols and polyols; Phenols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Coumaric acid esters; Hydroxy acids and derivatives; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Cyclic alcohols and derivatives; Alpha hydroxy acids and derivatives; Hydroxycinnamic acids and derivatives; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Cyclitols and derivatives; Quinic acids and derivatives; Cyclohexanols; Hydroxycinnamic acid esters; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 361.090 256 4.273 731120793605310179 731117601748289794 1453 +1 C19H19NO4 [M + H]+ C19H20NO4+ Alkaloids 0.499 Tyrosine alkaloids 0.593 Aporphine alkaloids 0.316 Benzenoids 0.996 Phenol ethers 0.873 Anisoles 0.901 Anisoles 0.901 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 326.139 256 4.275 731120738345354720 731117601786038534 1454 +1 C22H38O13 [M + H]+ C22H39O13+ Fatty acids 0.532 Fatty acyl glycosides 0.672 Fatty acyl glycosides of mono- and disaccharides 0.518 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.994 Disaccharides 0.766 Disaccharides 0.766 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 511.239 257 4.279 731120743391102454 731117601823787274 1455 +1 C16H28O7 [M + Na]+ C16H28NaO7+ Terpenoids 0.991 Monoterpenoids 0.947 Menthane monoterpenoids 0.622 Lipids and lipid-like molecules 0.926 Prenol lipids 0.932 Terpene glycosides 0.817 Terpene glycosides 0.817 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Menthane monoterpenoids; Hexoses; Monosaccharides; Monoterpenoids; Monocyclic monoterpenoids; Acetals; Secondary alcohols; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 355.173 257 4.280 731120747040146978 731117601869924622 1456 +1 C22H38O13 [M + Na]+ C22H38NaO13+ Fatty acids 0.846 Fatty acyl glycosides 0.968 Fatty acyl glycosides of mono- and disaccharides 0.734 Lipids and lipid-like molecules 0.994 Saccharolipids 0.992 Saccharolipids 0.992 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 533.221 257 4.282 731120753562289721 731117601916061970 1457 +1 C19H21NO4 [M + H]+ C19H22NO4+ Alkaloids 1.000 Tyrosine alkaloids 1.000 Aporphine alkaloids 0.865 Alkaloids and derivatives 0.950 Aporphines 0.977 Aporphines 0.977 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Phenanthrenes and derivatives; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Aporphines; Quinolines and derivatives; Benzoquinolines; Trialkylamines; Phenol ethers; Naphthols and derivatives; Benzenoids; Amines; Tertiary amines; Tetrahydroisoquinolines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 328.155 257 4.283 731120735526782410 731117601999948054 1458 +1 C22H27NO10 [M + H]+ C22H28NO10+ Alkaloids 0.680 Tyrosine alkaloids 0.598 Cyanogenic glycosides 0.663 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.992 Monosaccharides 0.949 Hexoses 0.753 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 466.172 257 4.285 731120744523564545 731117602088028446 1461 +1 C11H10O4 [M + H]+ C11H11O4+ Shikimates and Phenylpropanoids 0.638 Coumarins 0.609 Simple coumarins 0.191 Benzenoids 0.860 Phenol ethers 0.504 Anisoles 0.510 Anisoles 0.510 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organooxygen compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 207.066 257 4.285 731120772768007822 731117602046085402 1460 +1 C22H27NO10 [M + Na]+ C22H27NNaO10+ Alkaloids 0.633 Amino acid glycosides 0.790 Cyanogenic glycosides 0.832 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.995 Glycosyl compounds 0.980 Phenolic glycosides 0.588 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 488.153 257 4.286 731120757895005764 731117602167720226 1462 +1 C16H17NO5 [M + H]+ C16H18NO5+ Alkaloids 0.632 Tyrosine alkaloids 0.119 Cinnamic acid amides 0.221 Benzenoids 1.000 Benzene and substituted derivatives 0.998 Benzoic acids and derivatives 0.949 Hydroxybenzoic acid derivatives 0.639 Salicylamides 0.754 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Benzoic acids and derivatives; Benzamides; Methoxyphenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Salicylic acid and derivatives; Carboxylic acid derivatives; Hydroxybenzoic acid derivatives; Benzenediols; Secondary carboxylic acid amides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Salicylamides; Vinylogous acids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 304.119 257 4.287 731120737300973013 731117602209663270 1464 +1 C14H17NO6 [M + H]+ C14H18NO6+ Amino acids and Peptides 0.520 Aromatic polyketides 0.306 Depsides and depsidones 0.210 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.993 Amino acids, peptides, and analogues 0.966 Amino acids and derivatives 0.964 Alpha amino acid esters 0.804 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Phenols; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Alpha amino acid esters; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methyl esters; Organic oxides; Hydrocarbon derivatives; Valine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 296.114 257 4.287 731120785397057198 731117602259994922 1465 +1 C30H26O12 [M + H]+ C30H27O12+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.996 Proanthocyanins 0.999 Phenylpropanoids and polyketides 0.999 Flavonoids 1.000 Biflavonoids and polyflavonoids 0.952 Biflavonoids and polyflavonoids 0.952 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Catechols; Tannins; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Flavonoids; Flavans; Proanthocyanidins; Benzenediols; Catechins; Biflavonoids and polyflavonoids; Acetals; Secondary alcohols; Benzene and substituted derivatives; Polyols; Benzenoids; 3-hydroxyflavonoids; 3'-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; Flavan-3-ols; 1-benzopyrans; Oxacyclic compounds; Hydrocarbon derivatives; Ketals; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; B-type proanthocyanidins; A-type proanthocyanidins; Chemical entities 579.151 257 4.287 731120846449346458 731117602331298094 1466 +1 C20H23NO4 [M]+ C20H24NO4+ Alkaloids 1.000 Tyrosine alkaloids 1.000 Isoquinoline alkaloids 0.899 Organoheterocyclic compounds 0.992 Isoquinolines and derivatives 0.772 Benzylisoquinolines 0.725 Benzylisoquinolines 0.725 Organic compounds; Organoheterocyclic compounds; Benzylisoquinolines; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Quaternary ammonium salts; Phenol ethers; Benzenoids; Amines; Isoquinolines and derivatives; Tetrahydroisoquinolines; Organic cations; Organic salts; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 342.171 257 4.291 731120745454700055 731117602373241138 1468 +1 C25H29NO11 [M + H]+ C25H30NO11+ Alkaloids 0.938 Tyrosine alkaloids 0.785 Terpenoid tetrahydroisoquinoline alkaloids 0.096 Organic oxygen compounds 0.999 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.980 Glycosyl compounds 0.924 Phenolic glycosides 0.544 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Indoles and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 520.182 258 4.292 731120820885063492 731117602410989878 1469 +1 C17H22O10 [M + H3N + H]+ C17H26NO10+ Terpenoids 0.913 Monoterpenoids 0.947 Secoiridoid monoterpenoids 0.332 Phenylpropanoids and polyketides 0.916 Cinnamic acids and derivatives 0.913 Hydroxycinnamic acids and derivatives 0.860 Coumaric acids and derivatives 0.850 Coumaric acids and derivatives 0.850 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Cinnamic acids and derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Hydroxycinnamic acids and derivatives; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Cinnamic acids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 404.156 258 4.296 731120761929926236 731117602448738618 1470 +1 C16H33NO5 [M + H]+ C16H34NO5+ Fatty acids 0.996 Fatty Acids and Conjugates 0.686 Nitro fatty acids 0.477 Organic acids and derivatives 0.988 Carboxylic acids and derivatives 0.986 Amino acids, peptides, and analogues 0.502 Amino acids and derivatives 0.497 Amino acids 0.632 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hydroxy fatty acids; Hydroxy acids and derivatives; Amino fatty acids; Monocarboxylic acids and derivatives; Carboxylic acids; Secondary alcohols; Carbonyl compounds; Amines; Long-chain fatty acids; Medium-chain fatty acids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 320.244 258 4.296 731120849616045989 731117602490681662 1471 +1 C11H12O5 [M + H]+ C11H13O5+ Shikimates and Phenylpropanoids 0.938 Phenylpropanoids (C6-C3) 0.997 Cinnamic acids and derivatives 0.995 Phenylpropanoids and polyketides 0.962 Cinnamic acids and derivatives 0.966 Hydroxycinnamic acids and derivatives 0.977 Coumaric acids and derivatives 0.978 Coumaric acids and derivatives 0.978 Organic compounds; Styrenes; Coumaric acids and derivatives; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Cinnamic acids and derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Hydroxycinnamic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Hydroxycinnamic acids; Cinnamic acids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 225.076 258 4.298 731120764136130168 731117602528430402 1472 +1 C13H18O2 [M + H]+ C13H19O2+ Terpenoids 0.985 Sesquiterpenoids 0.607 Apocarotenoids(ε-) 0.586 Lipids and lipid-like molecules 0.575 Prenol lipids 0.614 Prenol lipids 0.614 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organooxygen compounds; Carbonyl compounds; Cyclic ketones; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 207.138 258 4.299 731120786332387001 731117602566179142 1473 +1 C19H30O8 [M - H2O + H]+ C19H29O7+ Terpenoids 0.997 Apocarotenoids 0.996 Megastigmanes 0.992 Lipids and lipid-like molecules 0.947 Fatty Acyls 0.611 Fatty acyl glycosides 0.636 Alkyl glycosides 0.624 Alkyl glycosides 0.624 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Aldehydes; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Sesquiterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Polyols; Cyclic ketones; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 369.191 258 4.299 731120776291223194 731117602683619666 1476 +1 C31H25NO10 [M + H]+ C31H26NO10+ Alkaloids 0.886 Tryptophan alkaloids 0.789 Carbazole alkaloids 0.817 Organic oxygen compounds 0.999 Organooxygen compounds 0.998 Carbohydrates and carbohydrate conjugates 0.885 Glycosyl compounds 0.856 O-glycosyl compounds 0.789 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrroles; Alcohols and polyols; Indoles and derivatives; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Indoles; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 572.156 258 4.299 731120802375599876 731117602759117146 1478 +1 C13H20O3 [M + H]+ C13H21O3+ Terpenoids 0.904 Sesquiterpenoids 0.607 Jasmonic acids 0.147 Lipids and lipid-like molecules 0.563 Lipids and lipid-like molecules 0.563 Organic compounds; Lipids and lipid-like molecules; Ketones; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Monocarboxylic acids and derivatives; Carbonyl compounds; Cyclic ketones; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 225.149 258 4.299 731120826115360608 731117602608122186 1474 +1 C17H22O10 [M + Na]+ C17H22NaO10+ Shikimates and Phenylpropanoids 0.417 Phenylpropanoids (C6-C3) 0.568 Cinnamic acids and derivatives 0.452 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.994 Glycosyl compounds 0.942 Phenolic glycosides 0.812 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Styrenes; Coumaric acids and derivatives; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Cinnamic acids and derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Hydroxycinnamic acids and derivatives; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Cinnamic acids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; Phenoxy compounds; Chemical entities 409.111 258 4.299 731120829999286136 731117602645870926 1475 +1 C24H38O12 [M + H]+ C24H39O12+ Terpenoids 0.998 Apocarotenoids 0.999 Megastigmanes 0.998 Lipids and lipid-like molecules 0.963 Fatty Acyls 0.683 Fatty acyl glycosides 0.577 Alkyl glycosides 0.559 Alkyl glycosides 0.559 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Aldehydes; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Disaccharides; Sesquiterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Polyols; Cyclic ketones; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 519.244 258 4.299 731121156882369738 731117602721368406 1477 +1 C26H45NO12 [M + H]+ C26H46NO12+ Polyketides 0.263 Linear polyketides 0.589 Megastigmanes 0.235 Lipids and lipid-like molecules 0.815 Fatty Acyls 0.762 Fatty acyl glycosides 0.580 Fatty acyl glycosides of mono- and disaccharides 0.528 Fatty acyl glycosides of mono- and disaccharides 0.528 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyclic ketones; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 564.302 258 4.299 731120792888084184 731117602801060190 1479 +1 C19H30O8 [M + H]+ C19H31O8+ Terpenoids 0.996 Apocarotenoids 0.995 Megastigmanes 0.990 Lipids and lipid-like molecules 0.947 Fatty Acyls 0.619 Fatty acyl glycosides 0.652 Alkyl glycosides 0.645 Alkyl glycosides 0.645 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Aldehydes; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Sesquiterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Polyols; Cyclic ketones; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 387.202 258 4.300 731120797606676217 731117602838808930 1480 +1 C24H38O12 [M + Na]+ C24H38NaO12+ Terpenoids 0.998 Apocarotenoids 0.997 Megastigmanes 0.999 Lipids and lipid-like molecules 0.949 Fatty Acyls 0.585 Fatty acyl glycosides 0.553 Alkyl glycosides 0.562 Alkyl glycosides 0.562 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Aldehydes; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Disaccharides; Sesquiterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Polyols; Cyclic ketones; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 541.226 258 4.300 731120805764597531 731117602914306410 1482 +1 C27H33NO13 [M + H]+ C27H34NO13+ Alkaloids 0.968 Tyrosine alkaloids 0.831 Terpenoid tetrahydroisoquinoline alkaloids 0.428 Benzenoids 0.998 Benzene and substituted derivatives 0.982 Benzoic acids and derivatives 0.939 Hydroxybenzoic acid derivatives 0.668 Gallic acid and derivatives 0.840 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Benzoic acids and derivatives; Methoxyphenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Hydroxybenzoic acid derivatives; Gallic acid and derivatives; Benzoic acid esters; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Methoxybenzoic acids and derivatives; M-methoxybenzoic acids and derivatives; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; p-Hydroxybenzoic acid esters; p-Hydroxybenzoic acid alkyl esters; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 580.204 258 4.300 731120837137991566 731117602876557670 1481 +1 C19H23NO3 [M + H]+ C19H24NO3+ Alkaloids 0.999 Tyrosine alkaloids 1.000 Amarylidaceae alkaloids 0.706 Alkaloids and derivatives 0.800 Morphinans 0.547 Morphinans 0.547 Organic compounds; Organoheterocyclic compounds; Phenanthrenes and derivatives; Morphinans; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Coumarans; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 314.176 258 4.303 731120852682082235 731117603073689970 1484 +1 C26H28O14 [M + Na]+ C26H28NaO14+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.997 Flavones 0.999 Phenylpropanoids and polyketides 0.997 Flavonoids 0.940 Flavonoid glycosides 0.958 Flavonoid C-glycosides 0.967 Flavonoid 8-C-glycosides 0.946 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Monosaccharides; Flavones; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid 8-C-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 587.138 258 4.304 731120791751427789 731117603115633014 1485 +1 C26H28O14 [M + H]+ C26H29O14+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.998 Flavones 0.999 Phenylpropanoids and polyketides 0.998 Flavonoids 0.955 Flavonoid glycosides 0.965 Flavonoid C-glycosides 0.974 Flavonoid 8-C-glycosides 0.951 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Monosaccharides; Flavones; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid 8-C-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 565.156 258 4.307 731120860143749095 731117603157576058 1486 +2 C24H23N5O6 [M + H]+ C24H24N5O6+ Amino acids and Peptides 0.663 Phenylpropanoids (C6-C3) 0.241 Imidazole alkaloids 0.173 Phenylpropanoids and polyketides 0.857 Cinnamic acids and derivatives 0.942 Hydroxycinnamic acids and derivatives 0.670 Hydroxycinnamic acids and derivatives 0.670 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 478.172 259 4.313 731120867672524787 731117603199519102 1487 +1 C16H24N4O3 [M + H]+ C16H25N4O3+ Amino acids and Peptides 0.822 Phenylpropanoids (C6-C3) 0.905 Cinnamic acid amides 0.923 Phenylpropanoids and polyketides 0.979 Cinnamic acids and derivatives 0.989 Hydroxycinnamic acids and derivatives 0.955 Hydroxycinnamic acids and derivatives 0.955 Organic compounds; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Guanidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Carboximidamides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 321.193 259 4.320 731120794410616558 731117603312765318 1490 +1 C18H21NO3 [M + H]+ C18H22NO3+ Alkaloids 1.000 Tyrosine alkaloids 0.999 Isoquinoline alkaloids 0.687 Benzenoids 0.998 Phenanthrenes and derivatives 0.588 Phenanthrenes and derivatives 0.588 Organic compounds; Organoheterocyclic compounds; Phenanthrenes and derivatives; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tertiary amines; Tetrahydroisoquinolines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 300.160 259 4.324 731120803390621456 731117603358902666 1491 +1 C36H45N9O8 [M + Na]+ C36H45N9NaO8+ Amino acids and Peptides 0.869 Oligopeptides 0.932 Cyclic peptides 0.490 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.986 Amino acids, peptides, and analogues 0.926 Peptides 0.600 Peptides 0.600 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Anisoles; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Phenol ethers; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 754.329 259 4.324 731120878728710182 731117603396651406 1492 +1 C13H25NO9 [M + H]+ C13H26NO9+ Amino acids and Peptides 0.992 Amino acid glycosides 0.999 Cyanogenic glycosides 0.999 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.984 Glycosyl compounds 0.840 Cyanogenic glycosides 0.917 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Carboxylic acids; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 340.161 259 4.324 731120884395214932 731117603438594450 1493 +1 C27H27N3O6 [M + H]+ C27H28N3O6+ Amino acids and Peptides 0.992 Small peptides 0.578 Tripeptides 0.248 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.999 Peptides 0.932 Oligopeptides 0.730 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenethylamines; Amphetamines and derivatives; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; N-acyl-alpha amino acids; Benzenoids; Phenylpropanoic acids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Oligopeptides; Chemical entities 490.198 259 4.325 731120832058689411 731117603480537494 1494 +1 C27H37N5O11 [M + Na]+ C27H37N5NaO11+ Carbohydrates 0.822 Nucleosides 0.895 Purine nucleosides 0.624 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.972 Glycosyl compounds 0.947 Glycosylamines 0.917 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrimidines and pyrimidine derivatives; Imidazoles; Alcohols and polyols; Purines and purine derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Nucleosides, nucleotides, and analogues; Organooxygen compounds; Azoles; Carboxylic acid derivatives; Diazines; Pentoses; Monosaccharides; Secondary alcohols; Imidazopyrimidines; Carbonyl compounds; Glycosyl compounds; Glycosylamines; Benzene and substituted derivatives; Substituted imidazoles; N-substituted imidazoles; Phenol ethers; Benzenoids; Amines; 6-aminopurines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 630.241 260 4.328 731120883514411081 731117603539257754 1495 +1 C17H23NO6 [M + H]+ C17H24NO6+ Alkaloids 0.961 Ornithine alkaloids 0.498 Pyrrolidine alkaloids 0.302 Benzenoids 0.995 Phenol ethers 0.979 Anisoles 0.966 Anisoles 0.966 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 338.160 260 4.331 731120809472362278 731117603577006494 1496 +1 C14H16O2 [M + H3N + H]+ C14H20NO2+ Terpenoids 0.799 Meroterpenoids 0.614 Miscellaneous meroterpenoids 0.798 Benzenoids 0.967 Phenols 0.918 1-hydroxy-2-unsubstituted benzenoids 0.921 1-hydroxy-2-unsubstituted benzenoids 0.921 Organic compounds; Phenols; Organooxygen compounds; Benzene and substituted derivatives; Benzenoids; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 234.149 260 4.333 731120812441929522 731117603618949538 1497 +1 C16H28O7 [M + H]+ C16H29O7+ Terpenoids 0.988 Monoterpenoids 0.837 Menthane monoterpenoids 0.487 Lipids and lipid-like molecules 0.962 Prenol lipids 0.951 Terpene glycosides 0.737 Terpene glycosides 0.737 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Menthane monoterpenoids; Hexoses; Monosaccharides; Monoterpenoids; Monocyclic monoterpenoids; Acetals; Secondary alcohols; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 333.191 260 4.335 731120856834443217 731117603656698278 1498 +1 C21H36O11 [M + H]+ C21H37O11+ Terpenoids 0.969 Monoterpenoids 0.888 Pinane monoterpenoids 0.477 Lipids and lipid-like molecules 0.891 Prenol lipids 0.802 Terpene glycosides 0.618 Terpene glycosides 0.618 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Disaccharides; Monoterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 465.234 260 4.335 731120891001243767 731117603698641322 1499 +1 C21H30O10 [M + H3N + H]+ C21H34NO10+ Terpenoids 0.949 Apocarotenoids 0.659 Megastigmanes 0.287 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.978 Monosaccharides 0.864 Hexoses 0.666 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 460.218 260 4.335 731120895413651609 731117603736390062 1500 +1 C15H18O4 [M + H]+ C15H19O4+ Terpenoids 0.981 Sesquiterpenoids 0.909 Eremophilane sesquiterpenoids 0.346 Lipids and lipid-like molecules 0.546 Prenol lipids 0.431 Sesquiterpenoids 0.527 Sesquiterpenoids 0.527 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Ketones; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Gamma butyrolactones; Sesquiterpenoids; Carbonyl compounds; Cyclic ketones; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 263.128 260 4.335 731120823145793359 731117603774138802 1501 +1 C21H30O10 [M + Na]+ C21H30NaO10+ Terpenoids 0.807 Monoterpenoids 0.302 Secoiridoid monoterpenoids 0.114 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.986 Monosaccharides 0.936 Hexoses 0.704 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 465.174 260 4.335 731120885288601695 731117603816081846 1502 +1 C22H34O12 [M + H]+ C22H35O12+ Terpenoids 0.757 Apocarotenoids 0.580 Secoiridoid monoterpenoids 0.459 Lipids and lipid-like molecules 0.991 Saccharolipids 0.982 Saccharolipids 0.982 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Monoterpenoids; Monocyclic monoterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 491.213 260 4.337 731120895883413672 731117603853830586 1503 +1 C10H12O5 [M + H]+ C10H13O5+ Shikimates and Phenylpropanoids 0.922 Phenolic acids (C6-C1) 0.946 Simple phenolic acids 0.420 Benzenoids 0.996 Benzene and substituted derivatives 0.993 Benzoic acids and derivatives 0.990 Hydroxybenzoic acid derivatives 0.911 Gallic acid and derivatives 0.634 Organic compounds; Phenols; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Pyrogallols and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hydroxybenzoic acid derivatives; Gallic acid and derivatives; Benzenetriols and derivatives; Benzoic acid esters; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; m-Hydroxybenzoic acid esters; p-Hydroxybenzoic acid esters; p-Hydroxybenzoic acid alkyl esters; Chemical entities 213.076 260 4.341 731120827436566381 731117603895773630 1504 +1 C27H30O16 [M + Na]+ C27H30NaO16+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.994 Flavones 0.974 Phenylpropanoids and polyketides 0.989 Flavonoids 0.977 Flavonoid glycosides 0.974 Flavonoid O-glycosides 0.633 Flavonoid O-glycosides 0.633 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Disaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 633.143 260 4.341 731120857622972380 731117603933522370 1505 +1 C27H30O16 [M + H]+ C27H31O16+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.999 Flavonols 0.842 Phenylpropanoids and polyketides 0.992 Flavonoids 0.994 Flavonoid glycosides 0.993 Flavonoid O-glycosides 0.980 Flavonoid-3-O-glycosides 0.952 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Disaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid-3-O-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 611.162 260 4.341 731120952879811014 731117603971271110 1506 +1 C19H25NO8 [M + H]+ C19H26NO8+ Amino acids and Peptides 0.956 Amino acid glycosides 0.995 Cyanogenic glycosides 0.996 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.994 Glycosyl compounds 0.968 Cyanogenic glycosides 0.527 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 396.166 261 4.343 731120964145711592 731117604013214154 1507 +1 C29H37NO12 [M + H]+ C29H38NO12+ Alkaloids 0.959 Tyrosine alkaloids 0.963 Terpenoid tetrahydroisoquinoline alkaloids 0.589 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.973 Glycosyl compounds 0.927 Phenolic glycosides 0.633 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Sugar acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 592.240 261 4.344 731120870793086974 731117604050962894 1508 +1 C27H28O16 [M + H]+ C27H29O16+ Shikimates and Phenylpropanoids 0.963 Flavonoids 0.908 Flavones 0.876 Phenylpropanoids and polyketides 0.791 Flavonoids 0.730 Flavonoid glycosides 0.768 Flavonoid C-glycosides 0.629 Flavonoid C-glycosides 0.629 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Disaccharides; Flavones; Acetals; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 609.146 261 4.344 731121742503679954 731117604092905938 1509 +1 C16H17N5O4 [M + H]+ C16H18N5O4+ Alkaloids 0.815 Tyrosine alkaloids 0.095 Purine alkaloids 0.077 Benzenoids 0.991 Phenol ethers 0.911 Anisoles 0.888 Anisoles 0.888 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 344.135 261 4.346 731120969841576447 731117604130654678 1510 +1 C16H22O10 [M + H]+ C16H23O10+ Terpenoids 0.985 Monoterpenoids 0.997 Secoiridoid monoterpenoids 0.914 Lipids and lipid-like molecules 0.689 Prenol lipids 0.665 Terpene glycosides 0.654 Terpene glycosides 0.654 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Prenol lipids; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hexoses; Monosaccharides; Monoterpenoids; Iridoids and derivatives; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; M-methoxybenzoic acids and derivatives; Benzenoids; Methyl esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Vinylogous esters; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 375.129 261 4.356 731120898093811891 731117604172597722 1511 +1 C15H12O7 [M + H]+ C15H13O7+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.994 Dihydroflavonols 1.000 Phenylpropanoids and polyketides 0.999 Flavonoids 0.995 Flavans 0.995 Flavanones 0.995 Flavanonols 0.996 Organic compounds; Organoheterocyclic compounds; Ketones; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Catechols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Flavonoids; Flavans; Benzenediols; Flavanonols; Flavanones; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 3-hydroxyflavonoids; 3'-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Aryl ketones; Aryl alkyl ketones; Vinylogous acids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 305.066 262 4.362 731122619595562444 731117604210346462 1512 +3 C13H24N6O5 [M + H]+ C13H25N6O5+ Alkaloids 0.443 Nucleosides 0.144 Purine alkaloids 0.102 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Ethers 0.714 Alkyl aryl ethers 0.815 Alkyl aryl ethers 0.815 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organonitrogen compounds; Organooxygen compounds; Amines; Primary amines; Tertiary amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 345.189 262 4.365 731120876761581578 731117604260678114 1513 +1 C30H39NO12 [M + H]+ C30H40NO12+ Alkaloids 0.973 Tyrosine alkaloids 0.988 Morphinan alkaloids 0.415 Lipids and lipid-like molecules 0.678 Fatty Acyls 0.634 Fatty acyl glycosides 0.557 Alkyl glycosides 0.582 Alkyl glycosides 0.582 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alkyl aryl ethers; Alcohols and polyols; Sugar acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Glucuronides; Hydroxy acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Beta hydroxy acids and derivatives; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glucuronic acid derivatives; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Polyols; Phenol ethers; Benzenoids; Amines; O-glucuronides; Fatty acyl glycosides of mono- and disaccharides; Aralkylamines; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 606.255 262 4.365 731120878707738652 731117604302621158 1514 +1 C20H25NO4 [M + H]+ C20H26NO4+ Alkaloids 1.000 Tyrosine alkaloids 1.000 Isoquinoline alkaloids 0.987 Organoheterocyclic compounds 0.994 Isoquinolines and derivatives 0.988 Benzylisoquinolines 0.997 Benzylisoquinolines 0.997 Organic compounds; Organoheterocyclic compounds; Benzylisoquinolines; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organonitrogen compounds; Organooxygen compounds; Quaternary ammonium salts; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Isoquinolines and derivatives; Tetrahydroisoquinolines; Organic cations; Aralkylamines; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 344.186 262 4.366 731120883334055997 731117604352952810 1515 +1 C21H39NO8 [M + H]+ C21H40NO8+ Fatty acids 0.355 Linear polyketides 0.213 Open-chain polyketides 0.110 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.871 Monosaccharides 0.842 Hexoses 0.530 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Amines; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 434.276 262 4.367 731120887406725227 731117604403284462 1516 +1 C12H12O3 [M + H]+ C12H13O3+ Shikimates and Phenylpropanoids 0.611 Phenylpropanoids (C6-C3) 0.359 Cinnamic acids and derivatives 0.334 Benzenoids 0.986 Phenol ethers 0.793 Anisoles 0.836 Anisoles 0.836 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Monocarboxylic acids and derivatives; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 205.086 262 4.368 731120891030603905 731117604445227506 1517 +1 C13H20O2 [M + H]+ C13H21O2+ Terpenoids 0.972 Sesquiterpenoids 0.682 Apocarotenoids(ε-) 0.311 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbonyl compounds 0.894 Ketones 0.855 Cyclohexenones 0.548 Organic compounds; Ketones; Prenol lipids; Organooxygen compounds; Carbonyl compounds; Cyclic ketones; Organic oxides; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 209.154 262 4.369 731120877990512660 731117604491364854 1518 +1 C19H23NO4 [M + H]+ C19H24NO4+ Alkaloids 1.000 Tyrosine alkaloids 1.000 Isoquinoline alkaloids 0.986 Organoheterocyclic compounds 0.998 Isoquinolines and derivatives 0.980 Benzylisoquinolines 0.994 Benzylisoquinolines 0.994 Organic compounds; Organoheterocyclic compounds; Benzylisoquinolines; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Isoquinolines and derivatives; Tetrahydroisoquinolines; Aralkylamines; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 330.170 262 4.374 731120973784222230 731117604533307898 1519 +1 C11H8N2O3 [M + Na]+ C11H8N2NaO3+ Alkaloids 0.944 Anthranilic acid alkaloids 0.882 Pyridine alkaloids 0.290 Benzenoids 0.871 Benzenoids 0.871 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 239.043 263 4.375 731120881333372978 731117604571056638 1520 +1 C16H29NO8 [M + H]+ C16H30NO8+ Amino acids and Peptides 0.991 Amino acid glycosides 0.999 Cyanogenic glycosides 1.000 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.992 Glycosyl compounds 0.940 Cyanogenic glycosides 0.714 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 364.197 263 4.376 731120901356980414 731117604608805378 1521 +1 C15H20O5 [M + H]+ C15H21O5+ Terpenoids 0.991 Sesquiterpenoids 0.982 Guaiane sesquiterpenoids 0.368 Lipids and lipid-like molecules 0.809 Prenol lipids 0.768 Terpene lactones 0.756 Sesquiterpene lactones 0.667 Ambrosanolides and secoambrosanolides 0.508 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Alcohols and polyols; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Gamma butyrolactones; Terpene lactones; Cyclic alcohols and derivatives; Sesquiterpene lactones; Sesquiterpenoids; Tertiary alcohols; Carbonyl compounds; Ambrosanolides and secoambrosanolides; Tetrahydrofurans; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 281.139 263 4.376 731120944130492781 731117604650748422 1522 +1 C24H35NO9 [M + H]+ C24H36NO9+ Alkaloids 0.759 Amino acid glycosides 0.653 Cyanogenic glycosides 0.739 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.994 Monosaccharides 0.972 Hexoses 0.726 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 482.239 263 4.376 731120895099078797 731117604730440206 1524 +1 C17H19NO6 [M + H]+ C17H20NO6+ Alkaloids 0.639 Tyrosine alkaloids 0.374 Cinnamic acid amides 0.158 Benzenoids 0.999 Benzene and substituted derivatives 0.995 Benzoic acids and derivatives 0.950 Hydroxybenzoic acid derivatives 0.717 Hydroxybenzoic acid derivatives 0.717 Organic compounds; Alkyl aryl ethers; Phenols; Catechols; Anisoles; Benzoic acids and derivatives; Benzamides; Methoxyphenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Hydroxybenzoic acid derivatives; Benzenediols; Secondary carboxylic acid amides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 334.129 263 4.376 731120945275537801 731117604688497162 1523 +1 C8H8FNO5 [M + H]+ C8H9FNO5+ Amino acids and Peptides 0.308 Phenolic acids (C6-C1) 0.152 Simple phenolic acids 0.147 Benzenoids 0.964 Benzene and substituted derivatives 0.879 Benzoic acids and derivatives 0.496 Halobenzoic acids and derivatives 0.472 Halobenzoic acids 0.659 Organic compounds; Halobenzenes; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl fluorides; Fluorobenzenes; Monocarboxylic acids and derivatives; Carboxylic acids; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Benzoic acids; Aryl halides; Halobenzoic acids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 218.045 263 4.377 731121217401982501 731117604772383250 1525 +1 C13H22O3 [M + H]+ C13H23O3+ Terpenoids 0.973 Apocarotenoids 0.808 Apocarotenoids(ε-) 0.876 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbonyl compounds 0.906 Ketones 0.902 Cyclohexenones 0.666 Organic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Organooxygen compounds; Tertiary alcohols; Carbonyl compounds; Cyclic ketones; Organic oxides; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 227.165 263 4.379 731120909418432757 731117604810131990 1526 +1 C21H37NO11 [M + H]+ C21H38NO11+ Amino acids and Peptides 0.906 Amino acid glycosides 0.914 Cyanogenic glycosides 0.926 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.996 Glycosyl compounds 0.954 Cyanogenic glycosides 0.510 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 480.244 263 4.379 731120908109809898 731117604856269338 1527 +1 C11H7NO3 [M + H3N + H]+ C11H11N2O3+ Alkaloids 0.527 Anthranilic acid alkaloids 0.530 Simple coumarins 0.151 Benzenoids 0.991 Phenols 0.557 Phenols 0.557 Organic compounds; Phenols; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Benzenoids; Organic oxides; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 219.077 263 4.379 731120946902927776 731117604894018078 1528 +1 C11H7NO3 [M + H]+ C11H8NO3+ Alkaloids 0.876 Anthranilic acid alkaloids 0.684 Phenoxazine alkaloids 0.150 Benzenoids 0.939 Benzenoids 0.939 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 202.050 263 4.380 731120911951792394 731117604948544034 1529 +6 C9H16N2O2S4 [M + H]+ C9H17N2O2S4+ Amino acids and Peptides 0.617 Fatty amides 0.377 Primary amides 0.228 Organoheterocyclic compounds 0.956 Thiophenes 0.880 Thiophene carboxylic acids and derivatives 0.353 Thiophene carboxamides 0.518 Thiophene carboxamides 0.518 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Thiophenes; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Primary carboxylic acid amides; Carbonyl compounds; Thiophene carboxamides; Organic oxides; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 313.015 263 4.380 731120906935404759 731117604990487078 1530 +1 C11H8N2O3 [M + H]+ C11H9N2O3+ Alkaloids 0.852 Anthranilic acid alkaloids 0.428 Simple coumarins 0.165 Benzenoids 0.947 Benzenoids 0.947 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 217.061 263 4.380 731120950698772923 731117605036624426 1531 +1 C13H16N2O4 [M + H]+ C13H17N2O4+ Alkaloids 0.377 Small peptides 0.504 Dipeptides 0.234 Organic acids and derivatives 0.987 Carboxylic acids and derivatives 0.970 Amino acids, peptides, and analogues 0.669 Amino acids and derivatives 0.669 Amino acids and derivatives 0.669 Organic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 265.119 263 4.381 731120905433843913 731117605078567470 1532 +1 C20H25NO7 [M + H]+ C20H26NO7+ Alkaloids 0.952 Ornithine alkaloids 0.441 Tropane alkaloids 0.708 Organic oxygen compounds 0.999 Organooxygen compounds 0.996 Carbohydrates and carbohydrate conjugates 0.814 Monosaccharides 0.839 Hexoses 0.672 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Piperidines; Ethers; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Trialkylamines; Benzene and substituted derivatives; Polyols; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 392.171 263 4.382 731120909607176447 731117605120510514 1533 +1 C15H22N2O5 [M + H]+ C15H23N2O5+ Amino acids and Peptides 0.878 Small peptides 0.848 Dipeptides 0.741 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.997 Amino acids, peptides, and analogues 0.929 Amino acids and derivatives 0.926 Alpha amino acids and derivatives 0.901 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Lactams; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 311.161 263 4.382 731120908030118111 731117605158259254 1534 +1 C20H23NO5 [M + H]+ C20H24NO5+ Alkaloids 0.443 Tyrosine alkaloids 0.974 Isoquinoline alkaloids 0.454 Benzenoids 0.998 Phenol ethers 0.977 Anisoles 0.965 Anisoles 0.965 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Phenylpropanoids and polyketides; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 358.165 263 4.386 731120917807040800 731117605233756734 1536 +1 C19H32O8 [M + Na]+ C19H32NaO8+ Terpenoids 0.968 Apocarotenoids 0.993 Megastigmanes 0.989 Lipids and lipid-like molecules 0.943 Fatty Acyls 0.748 Fatty acyl glycosides 0.710 Alkyl glycosides 0.633 Alkyl glycosides 0.633 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Aldehydes; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Sesquiterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Polyols; Cyclic ketones; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 411.200 263 4.386 731120917995784491 731117605271505474 1537 +1 C14H15NO9 [M + H]+ C14H16NO9+ Carbohydrates 0.806 Nucleosides 0.326 Pyrimidine nucleosides 0.148 Organic oxygen compounds 1.000 Organooxygen compounds 0.998 Carbohydrates and carbohydrate conjugates 0.706 Sugar acids and derivatives 0.541 Glucuronic acid derivatives 0.506 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Sugar acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Secondary alcohols; Carbonyl compounds; Glucuronic acid derivatives; Glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 342.082 263 4.386 731120919174383926 731117605309254214 1538 +1 C18H39NO6 [M + H]+ C18H40NO6+ Fatty acids 1.000 Spingolipids 0.999 Sphingoid bases 1.000 Lipids and lipid-like molecules 0.630 Lipids and lipid-like molecules 0.630 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Monoalkylamines; Secondary alcohols; 1,3-aminoalcohols; 1,2-aminoalcohols; Polyols; Amines; Primary amines; Alkanolamines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 366.285 263 4.386 731120953227938257 731117605351197258 1539 +1 C19H28O7 [M + H]+ C19H29O7+ Terpenoids 0.992 Apocarotenoids 0.983 Megastigmanes 0.964 Lipids and lipid-like molecules 0.907 Fatty Acyls 0.526 Fatty acyl glycosides 0.527 Alkyl glycosides 0.511 Alkyl glycosides 0.511 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Aldehydes; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Sesquiterpenoids; Acetals; Secondary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Polyols; Cyclic ketones; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 369.191 263 4.387 731120932017342796 731117605388945998 1540 +1 C27H30O17 [M + H]+ C27H31O17+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.999 Flavonols 0.964 Phenylpropanoids and polyketides 0.995 Flavonoids 0.996 Flavonoid glycosides 0.993 Flavonoid O-glycosides 0.993 Flavonoid-3-O-glycosides 0.955 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Catechols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Benzenediols; Disaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 3'-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid-3-O-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 627.157 263 4.388 731120933753784663 731117605430889042 1541 +1 C15H10O7 [M + H]+ C15H11O7+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.999 Flavonols 0.972 Phenylpropanoids and polyketides 0.994 Flavonoids 0.991 Flavones 0.979 Flavonols 0.926 Flavonols 0.926 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Catechols; Chromones; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonols; Benzenediols; Flavones; Benzene and substituted derivatives; Polyols; Benzenoids; 3-hydroxyflavonoids; 3'-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 303.051 263 4.388 731120928527681857 731117605472832086 1542 +1 C19H21NO4 [M + H]+ C19H22NO4+ Alkaloids 0.999 Tyrosine alkaloids 0.997 Isoquinoline alkaloids 0.846 Organoheterocyclic compounds 0.945 Isoquinolines and derivatives 0.549 Benzylisoquinolines 0.674 Benzylisoquinolines 0.674 Organic compounds; Organoheterocyclic compounds; Benzylisoquinolines; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Isoquinolines and derivatives; Tetrahydroisoquinolines; Aralkylamines; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 328.155 263 4.388 731120935821576546 731117605510580826 1543 +1 C27H30O17 [M + Na]+ C27H30NaO17+ Shikimates and Phenylpropanoids 1.000 Flavonoids 1.000 Flavonols 0.993 Phenylpropanoids and polyketides 0.998 Flavonoids 0.999 Flavonoid glycosides 0.998 Flavonoid O-glycosides 0.997 Flavonoid-3-O-glycosides 0.982 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Catechols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Benzenediols; Disaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 3'-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid-3-O-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 649.138 263 4.389 731120961452968413 731117605548329566 1544 +2 C27H26ClN3O6 [M + H]+ C27H27ClN3O6+ Shikimates and Phenylpropanoids 0.789 Coumarins 0.618 Simple coumarins 0.377 Phenylpropanoids and polyketides 0.734 Coumarins and derivatives 0.642 Coumarins and derivatives 0.642 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Lactones; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Coumarins and derivatives; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Pyranones and derivatives; Aryl chlorides; Chlorobenzenes; Organochlorides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; 1-benzopyrans; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 524.159 264 4.392 731120996584458845 731117605590272610 1545 +1 C21H26N2O4 [M + H]+ C21H27N2O4+ Amino acids and Peptides 0.539 Tyrosine alkaloids 0.454 Phenylethylamines 0.276 Organic acids and derivatives 0.990 Carboxylic acids and derivatives 0.980 Amino acids, peptides, and analogues 0.876 Amino acids and derivatives 0.871 Phenylalanine and derivatives 0.865 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Phenols; Phenethylamines; Amphetamines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; 1,2-aminoalcohols; Benzene and substituted derivatives; Benzenoids; Amines; Alkanolamines; Aralkylamines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 371.197 264 4.392 731121005740624508 731117605632215654 1546 +1 C27H30O15 [M + H]+ C27H31O15+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.999 Flavones 0.998 Phenylpropanoids and polyketides 0.999 Flavonoids 0.993 Flavonoid glycosides 0.991 Flavonoid O-glycosides 0.509 Flavonoid O-glycosides 0.509 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Disaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid 8-C-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 595.167 264 4.393 731120946642880916 731117605669964394 1547 +1 C19H19NO8 [M + H]+ C19H20NO8+ Alkaloids 0.980 Tryptophan alkaloids 0.979 Simple indole alkaloids 0.482 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.979 Monosaccharides 0.813 Hexoses 0.619 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrroles; Alcohols and polyols; Indoles and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Monocarboxylic acids and derivatives; Carboxylic acids; Indolyl carboxylic acids and derivatives; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Substituted pyrroles; Polyols; Benzenoids; Indoles; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; 3-alkylindoles; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 390.119 264 4.394 731121038712048359 731117605711907438 1548 +1 C21H20O12 [M + H]+ C21H21O12+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.999 Flavonols 0.995 Phenylpropanoids and polyketides 0.997 Flavonoids 0.997 Flavonoid glycosides 0.992 Flavonoid O-glycosides 0.992 Flavonoid-3-O-glycosides 0.710 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Catechols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Flavonols; Benzenediols; Hexoses; Monosaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 3'-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid-3-O-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 465.104 264 4.395 731120948471597488 731117605749656178 1549 +1 C19H31NO10 [M + H]+ C19H32NO10+ Amino acids and Peptides 0.960 Amino acid glycosides 0.986 Cyanogenic glycosides 0.988 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.998 Glycosyl compounds 0.990 Cyanogenic glycosides 0.955 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Cyanogenic glycosides; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 434.203 264 4.395 731121055598316384 731117605791599222 1550 +1 C18H25NO3 [M + H]+ C18H26NO3+ Alkaloids 0.990 Tyrosine alkaloids 0.994 Isoquinoline alkaloids 0.847 Benzenoids 0.992 Phenanthrenes and derivatives 0.907 Phenanthrenes and derivatives 0.907 Organic compounds; Organoheterocyclic compounds; Phenanthrenes and derivatives; Tetralins; Alkyl aryl ethers; Alcohols and polyols; Phenols; Ethers; Organonitrogen compounds; Organooxygen compounds; Cyclic alcohols and derivatives; Secondary alcohols; Dialkylamines; Benzenoids; Amines; Secondary amines; Aralkylamines; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 304.191 264 4.396 731120970013542923 731117605829347962 1551 +1 C21H20O10 [M + H]+ C21H21O10+ Shikimates and Phenylpropanoids 0.979 Flavonoids 0.908 Flavones 0.809 Phenylpropanoids and polyketides 0.960 Flavonoids 0.846 Flavonoid glycosides 0.869 Flavonoid C-glycosides 0.810 Flavonoid C-glycosides 0.810 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Ketones; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Flavonoid glycosides; Dialkyl ethers; Hexoses; Monosaccharides; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Aryl ketones; Vinylogous acids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 433.114 264 4.396 731121046937078558 731117605867096702 1552 +1 C19H31NO11 [M + H]+ C19H32NO11+ Amino acids and Peptides 0.275 Amino acid glycosides 0.597 Cyanogenic glycosides 0.671 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.998 Disaccharides 0.903 Disaccharides 0.903 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Propargyl-type 1,3-dipolar organic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 450.198 264 4.396 731120983414344262 731117605946788486 1554 +2 C21H22O11 [M + H]+ C21H23O11+ Shikimates and Phenylpropanoids 0.772 Flavonoids 0.793 Flavanones 0.834 Phenylpropanoids and polyketides 0.903 Flavonoids 0.812 Flavonoid glycosides 0.720 Flavonoid C-glycosides 0.813 Flavonoid C-glycosides 0.813 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Ketones; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Flavans; Flavonoid glycosides; Dialkyl ethers; Hexoses; Monosaccharides; Flavanones; Secondary alcohols; Flavonoid C-glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; C-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Aryl ketones; Aryl alkyl ketones; Vinylogous acids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 451.124 264 4.397 731121131662019654 731117606114560662 1558 +1 C15H8O7 [M + H]+ C15H9O7+ Shikimates and Phenylpropanoids 0.804 Isoflavonoids 0.279 Coumestan 0.148 Organoheterocyclic compounds 0.894 Benzopyrans 0.875 1-benzopyrans 0.851 Chromones 0.606 Chromones 0.606 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Pyranones and derivatives; Polyols; Benzenoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 301.035 264 4.398 731121144974740588 731117606156503706 1559 +1 C16H13NO3 [M + H3N + H]+ C16H17N2O3+ Alkaloids 0.977 Tryptophan alkaloids 0.340 Carbazole alkaloids 0.328 Benzenoids 0.989 Phenols 0.794 1-hydroxy-2-unsubstituted benzenoids 0.843 1-hydroxy-2-unsubstituted benzenoids 0.843 Organic compounds; Organoheterocyclic compounds; Phenols; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Benzenoids; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 285.124 264 4.398 731121085629533151 731117606198446750 1560 +1 C33H45NO14 [M + H]+ C33H46NO14+ Amino acids and Peptides 0.424 Monoterpenoids 0.250 Cyanogenic glycosides 0.092 Lipids and lipid-like molecules 0.987 Prenol lipids 0.558 Terpene glycosides 0.519 Terpene glycosides 0.519 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Styrenes; Aromatic monoterpenoids; Coumaric acids and derivatives; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Prenol lipids; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 680.292 264 4.398 731121089765116910 731117606286527142 1562 +1 C18H25NO7 [M + H]+ C18H26NO7+ Amino acids and Peptides 0.544 Ornithine alkaloids 0.240 Cyanogenic glycosides 0.282 Organic acids and derivatives 0.852 Carboxylic acids and derivatives 0.853 Carboxylic acid derivatives 0.780 Carboxylic acid esters 0.545 Carboxylic acid esters 0.545 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Acetals; Secondary alcohols; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 368.171 264 4.398 731121147046726786 731117606244584098 1561 +1 C19H30O8 [M + H]+ C19H31O8+ Terpenoids 0.995 Apocarotenoids 0.995 Megastigmanes 0.989 Lipids and lipid-like molecules 0.946 Fatty Acyls 0.633 Fatty acyl glycosides 0.649 Alkyl glycosides 0.636 Alkyl glycosides 0.636 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Aldehydes; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Sesquiterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Polyols; Cyclic ketones; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 387.202 264 4.398 731121150511221912 731117606332664490 1563 +1 C13H20O3 [M + H]+ C13H21O3+ Terpenoids 0.533 Octadecanoids 0.807 Jasmonic acids 0.828 Lipids and lipid-like molecules 0.643 Fatty Acyls 0.544 Lineolic acids and derivatives 0.523 Jasmonic acids 0.862 Jasmonic acids 0.862 Organic compounds; Lipids and lipid-like molecules; Ketones; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Lineolic acids and derivatives; Jasmonic acids; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Cyclic ketones; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 225.149 264 4.399 731120976338553377 731117606382996142 1564 +1 C19H30O8 [M + Na]+ C19H30NaO8+ Terpenoids 0.991 Apocarotenoids 0.992 Megastigmanes 0.986 Lipids and lipid-like molecules 0.934 Fatty Acyls 0.642 Fatty acyl glycosides 0.623 Alkyl glycosides 0.591 Alkyl glycosides 0.591 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Aldehydes; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Sesquiterpenoids; Acetals; Secondary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Polyols; Cyclic ketones; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 409.184 264 4.400 731121151912119459 731117606424939186 1565 +1 C21H37NO8 [M + H]+ C21H38NO8+ Fatty acids 0.245 Apocarotenoids 0.382 Megastigmanes 0.222 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.836 Glycosyl compounds 0.602 O-glycosyl compounds 0.634 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Monoalkylamines; Carboxylic acids; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Amines; Cyclic ketones; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 432.260 264 4.400 731121039483800306 731117606500436662 1566 +1 C16H13NO3 [M + H]+ C16H14NO3+ Alkaloids 0.977 Tryptophan alkaloids 0.239 Quinoline alkaloids 0.100 Organoheterocyclic compounds 0.994 Indoles and derivatives 0.705 Indoles 0.697 Indoles 0.697 Organic compounds; Organoheterocyclic compounds; Pyrroles; Alkyl aryl ethers; Indoles and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acids; Benzene and substituted derivatives; Benzenoids; Indoles; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 268.097 264 4.400 731120981958920761 731117606542379706 1567 +1 C13H18O2 [M + H]+ C13H19O2+ Terpenoids 0.986 Sesquiterpenoids 0.672 Apocarotenoids(ε-) 0.490 Lipids and lipid-like molecules 0.567 Prenol lipids 0.620 Prenol lipids 0.620 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organooxygen compounds; Carbonyl compounds; Cyclic ketones; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 207.138 264 4.401 731120999335922291 731117606613682878 1568 +1 C16H16N2O4 [M + H]+ C16H17N2O4+ Alkaloids 0.949 Anthranilic acid alkaloids 0.750 Pyridine alkaloids 0.159 Benzenoids 0.990 Phenol ethers 0.701 Anisoles 0.621 Anisoles 0.621 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Aniline and substituted anilines; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Primary carboxylic acid amides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 301.119 264 4.401 731121043288034045 731117606664014530 1569 +1 C18H16O4 [M + H]+ C18H17O4+ Shikimates and Phenylpropanoids 0.994 Diarylheptanoids 0.684 Biaryl type diarylheptanoids 0.214 Benzenoids 0.993 Phenols 0.730 Methoxyphenols 0.517 Methoxyphenols 0.517 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 297.113 264 4.403 731120993682000465 731117606705957574 1570 +2 C20H33N3O7S [M + H]+ C20H34N3O7S+ Fatty acids 0.865 Eicosanoids 0.855 Tripeptides 0.599 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.998 Amino acids, peptides, and analogues 0.998 Peptides 0.992 Gamma-glutamyl peptides 0.973 Organic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Hydroxy fatty acids; Dicarboxylic acids and derivatives; Amino acids and derivatives; Peptides; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Thioethers; Carboxylic acids; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; N-acyl-alpha amino acids; Alpha amino acids; Amines; Primary amines; Gamma-glutamyl peptides; Sulfenyl compounds; Dialkylthioethers; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Cysteine and derivatives; Glutamine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Oligopeptides; Chemical entities 460.212 264 4.405 731121011872696967 731117606747900618 1571 +1 C20H35N3O8S [M + H]+ C20H36N3O8S+ Fatty acids 0.706 Eicosanoids 0.662 Tripeptides 0.834 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.999 Peptides 0.996 Gamma-glutamyl peptides 0.986 Organic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Dicarboxylic acids and derivatives; Amino acids and derivatives; Peptides; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Thioethers; Carboxylic acids; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; N-acyl-alpha amino acids; Alpha amino acids; Amines; Primary amines; Gamma-glutamyl peptides; Sulfenyl compounds; Dialkylthioethers; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Cysteine and derivatives; Glutamine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Oligopeptides; Chemical entities 478.222 264 4.405 731121025961364137 731117606789843662 1572 +1 C17H26N2O4 [M + Na]+ C17H26N2NaO4+ Alkaloids 0.993 Tyrosine alkaloids 0.994 Phenylethylamines 0.375 Benzenoids 0.984 Phenol ethers 0.969 Anisoles 0.956 Anisoles 0.956 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Quaternary ammonium salts; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Methoxybenzenes; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 345.179 264 4.406 731121100322180089 731117606831786706 1573 +2 C16H24N4O3 [M + Na]+ C16H24N4NaO3+ Alkaloids 0.814 Anthranilic acid alkaloids 0.197 Pyrroloquinoline alkaloids 0.072 Organic acids and derivatives 0.653 Carboxylic acids and derivatives 0.554 Amino acids, peptides, and analogues 0.709 Amino acids and derivatives 0.709 Amino acids and derivatives 0.709 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 343.174 264 4.407 731121031812418235 731117606915672794 1575 +1 C20H23NO4 [M + Na]+ C20H23NNaO4+ Alkaloids 0.920 Tyrosine alkaloids 0.721 Isoquinoline alkaloids 0.333 Organic nitrogen compounds 1.000 Organonitrogen compounds 1.000 Amines 0.978 Aralkylamines 0.782 Aralkylamines 0.782 Organic compounds; Organoheterocyclic compounds; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 364.152 264 4.407 731121105288236036 731117606873729750 1574 +1 C17H25ClN2O3 [M + H]+ C17H26ClN2O3+ Alkaloids 0.830 Tyrosine alkaloids 0.757 Phenylethylamines 0.200 Organic acids and derivatives 0.764 Carboxylic acids and derivatives 0.789 Amino acids, peptides, and analogues 0.678 Amino acids and derivatives 0.679 Amino acids and derivatives 0.679 Organic compounds; Amino acids, peptides, and analogues; Halobenzenes; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Quaternary ammonium salts; Aryl chlorides; Carboxylic acid derivatives; Chlorobenzenes; Monocarboxylic acids and derivatives; Organochlorides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Aryl halides; Aralkylamines; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 341.163 264 4.408 731121059234777963 731117607033113314 1577 +1 C19H32O8 [M + H]+ C19H33O8+ Terpenoids 0.993 Apocarotenoids 0.985 Megastigmanes 0.968 Lipids and lipid-like molecules 0.942 Fatty Acyls 0.564 Fatty acyl glycosides 0.660 Alkyl glycosides 0.649 Alkyl glycosides 0.649 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Aldehydes; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Sesquiterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Polyols; Cyclic ketones; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 389.218 264 4.408 731121362667508028 731117607070862054 1578 +1 C20H23NO4 [M + H]+ C20H24NO4+ Alkaloids 1.000 Tyrosine alkaloids 1.000 Aporphine alkaloids 0.966 Alkaloids and derivatives 0.954 Aporphines 0.976 Aporphines 0.976 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Phenanthrenes and derivatives; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Aporphines; Quaternary ammonium salts; Quinolines and derivatives; Benzoquinolines; Phenol ethers; Naphthols and derivatives; Benzenoids; Amines; Tetrahydroisoquinolines; Organic cations; Organic salts; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 342.171 265 4.409 731121365330891091 731117607150553834 1579 +1 C16H10N2O4 [M + H]+ C16H11N2O4+ Polyketides 0.858 Polycyclic aromatic polyketides 0.684 Anthraquinones and anthrones 0.768 Benzenoids 0.993 Anthracenes 0.737 Anthraquinones 0.624 Anthraquinones 0.624 Organic compounds; Organoheterocyclic compounds; Anthracenes; Ketones; Anthraquinones; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzenoids; Aryl ketones; Vinylogous amides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 295.072 265 4.409 731121068374166436 731117607209274094 1580 +1 C33H40O20 [M + H]+ C33H41O20+ Shikimates and Phenylpropanoids 1.000 Flavonoids 1.000 Flavonols 0.998 Phenylpropanoids and polyketides 0.997 Flavonoids 0.998 Flavonoid glycosides 0.997 Flavonoid O-glycosides 0.997 Flavonoid-3-O-glycosides 0.990 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Catechols; Chromones; Oligosaccharides; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Benzenediols; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 3'-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid-3-O-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 757.219 265 4.410 731121034370943686 731117607247022834 1581 +1 C19H22FN3O2 [M + H]+ C19H23FN3O2+ Alkaloids 0.977 Tyrosine alkaloids 0.287 Simple indole alkaloids 0.054 Benzenoids 0.999 Phenol ethers 0.967 Anisoles 0.929 Anisoles 0.929 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Alkyl aryl ethers; Anisoles; Ethers; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl fluorides; Fluorobenzenes; Organofluorides; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aryl halides; Aralkylamines; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 344.176 265 4.411 731121048925178676 731117607297354486 1582 +1 C15H23N2O4P [M + H]+ C15H24N2O4P+ Alkaloids 0.651 Nicotinic acid alkaloids 0.244 Simple indole alkaloids 0.248 Benzenoids 0.876 Benzene and substituted derivatives 0.606 Benzene and substituted derivatives 0.606 Organic compounds; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Organophosphorus compounds; Organic phosphonic acids and derivatives; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 327.147 265 4.411 731121037856410332 731117607339297530 1583 +1 C28H42N2O9 [M + H]+ C28H43N2O9+ Alkaloids 0.986 Tyrosine alkaloids 0.866 Terpenoid tetrahydroisoquinoline alkaloids 0.670 Lipids and lipid-like molecules 0.462 Prenol lipids 0.328 Terpene glycosides 0.669 Terpene glycosides 0.669 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Dialkylamines; Polyols; Benzenoids; Secondary amines; Tetrahydroisoquinolines; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 551.297 265 4.420 731121045112556296 731117607377046270 1584 +1 C20H31NO14 [M + H]+ C20H32NO14+ Terpenoids 0.392 Monoterpenoids 0.660 Iridoids monoterpenoids 0.170 Benzenoids 0.764 Phenol ethers 0.694 Anisoles 0.648 Anisoles 0.648 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Acetals; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 510.180 265 4.421 731121241192074940 731117607414795010 1585 +1 C19H30O7 [M + H]+ C19H31O7+ Terpenoids 0.997 Apocarotenoids 0.991 Megastigmanes 0.962 Lipids and lipid-like molecules 0.950 Fatty Acyls 0.609 Fatty acyl glycosides 0.668 Alkyl glycosides 0.669 Alkyl glycosides 0.669 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Aldehydes; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Sesquiterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Polyols; Cyclic ketones; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 371.207 265 4.425 731121053161425738 731117607452543750 1586 +1 C21H37NO12 [M + H]+ C21H38NO12+ Amino acids and Peptides 0.935 Amino acid glycosides 0.973 Cyanogenic glycosides 0.979 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.997 Glycosyl compounds 0.966 Cyanogenic glycosides 0.672 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 496.239 266 4.426 731121060820224899 731117607490292490 1587 +1 C18H24N2O6S [M + H]+ C18H25N2O6S+ Amino acids and Peptides 0.793 Phenylpropanoids (C6-C3) 0.944 Cinnamic acid amides 0.423 Phenylpropanoids and polyketides 0.859 Cinnamic acids and derivatives 0.926 Hydroxycinnamic acids and derivatives 0.869 Hydroxycinnamic acids and derivatives 0.869 Organic compounds; Organosulfur compounds; Benzenesulfonamides; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Sulfonyls; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Benzenesulfonyl compounds; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 397.144 266 4.426 731121067111680910 731117607528041230 1588 +1 C14H22N6O6 [M + H]+ C14H23N6O6+ Carbohydrates 0.895 Nucleosides 0.743 Purine nucleosides 0.614 Organic oxygen compounds 1.000 Organooxygen compounds 0.998 Carbohydrates and carbohydrate conjugates 0.737 Glycosyl compounds 0.631 Glycosylamines 0.663 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrimidines and pyrimidine derivatives; Imidazoles; Alcohols and polyols; Purines and purine derivatives; Organonitrogen compounds; Primary alcohols; Nucleosides, nucleotides, and analogues; Pyrimidones; Organooxygen compounds; Azoles; Aminopyrimidines and derivatives; Diazines; Monosaccharides; Secondary alcohols; Imidazopyrimidines; Glycosyl compounds; Glycosylamines; Substituted imidazoles; N-substituted imidazoles; Amines; Primary amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 371.168 266 4.427 731121048400890667 731117607569984274 1589 +1 C18H35NO8 [M + H]+ C18H36NO8+ Fatty acids 0.655 Linear polyketides 0.613 Open-chain polyketides 0.673 Organic acids and derivatives 0.953 Carboxylic acids and derivatives 0.932 Amino acids, peptides, and analogues 0.522 Amino acids and derivatives 0.519 Amino acids and derivatives 0.519 Organic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Branched fatty acids; Hydroxy fatty acids; Amino acids and derivatives; Monoalkylamines; Hydroxy acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Monosaccharides; Secondary alcohols; Carbonyl compounds; Polyols; Amines; Primary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 394.244 266 4.427 731121052112849727 731117607607733014 1590 +1 C15H22O4 [M + H]+ C15H23O4+ Terpenoids 0.993 Sesquiterpenoids 0.981 Guaiane sesquiterpenoids 0.488 Lipids and lipid-like molecules 0.864 Prenol lipids 0.863 Terpene lactones 0.671 Sesquiterpene lactones 0.594 Sesquiterpene lactones 0.594 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Alcohols and polyols; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Gamma butyrolactones; Terpene lactones; Cyclic alcohols and derivatives; Sesquiterpene lactones; Sesquiterpenoids; Secondary alcohols; Carbonyl compounds; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 267.159 266 4.427 731121055342463829 731117607645481754 1591 +1 C13H11N3O2 [M + H]+ C13H12N3O2+ Alkaloids 0.975 Tryptophan alkaloids 0.216 Pyrroloquinoline alkaloids 0.305 Benzenoids 0.853 Benzenoids 0.853 Organic compounds; Organoheterocyclic compounds; Organonitrogen compounds; Organooxygen compounds; Nitriles; Azoles; Benzenoids; Amines; Primary amines; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 242.093 266 4.427 731121059410938742 731117607683230494 1592 +1 C30H32O19 [M + H]+ C30H33O19+ Shikimates and Phenylpropanoids 0.986 Flavonoids 0.992 Flavones 0.439 Phenylpropanoids and polyketides 0.942 Flavonoids 0.964 Flavonoid glycosides 0.969 Flavonoid O-glycosides 0.959 Flavonoid-3-O-glycosides 0.756 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Dicarboxylic acids and derivatives; Pyranones and derivatives; Carboxylic acid derivatives; Flavonoid glycosides; Carboxylic acids; Carboxylic acid esters; Disaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid-3-O-glycosides; Flavonoid-7-O-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 697.161 266 4.435 731121176704650498 731117607725173538 1593 +1 C29H43NO12 [M + H]+ C29H44NO12+ Alkaloids 0.620 Amino acid glycosides 0.323 Terpenoid tetrahydroisoquinoline alkaloids 0.393 Lipids and lipid-like molecules 0.394 Prenol lipids 0.340 Terpene glycosides 0.512 Terpene glycosides 0.512 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 598.287 266 4.436 731121277468610429 731117607762922278 1594 +2 C21H30O22 [M + K]+ C21H30KO22+ Carbohydrates 0.843 Saccharides 0.879 Polysaccharides 0.601 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.997 Oligosaccharides 0.651 Oligosaccharides 0.651 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Alcohols and polyols; Oligosaccharides; Ethers; Primary alcohols; Organooxygen compounds; Pyranones and derivatives; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 673.088 266 4.440 731121656616916478 731117607804865322 1595 +1 C27H30O16 [M + H]+ C27H31O16+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.999 Flavonols 0.842 Phenylpropanoids and polyketides 0.992 Flavonoids 0.994 Flavonoid glycosides 0.993 Flavonoid O-glycosides 0.973 Flavonoid-3-O-glycosides 0.940 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Disaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid-3-O-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 611.161 266 4.441 731121147386465421 731117607884557106 1597 +1 C27H30O16 [M + Na]+ C27H30NaO16+ Shikimates and Phenylpropanoids 0.999 Flavonoids 0.996 Flavonols 0.646 Phenylpropanoids and polyketides 0.988 Flavonoids 0.986 Flavonoid glycosides 0.986 Flavonoid O-glycosides 0.953 Flavonoid-3-O-glycosides 0.884 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Disaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid-3-O-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 633.143 266 4.441 731121277510553479 731117607922305846 1598 +1 C19H23NO3 [M + H]+ C19H24NO3+ Alkaloids 1.000 Tyrosine alkaloids 1.000 Amarylidaceae alkaloids 0.610 Alkaloids and derivatives 0.954 Morphinans 0.780 Morphinans 0.780 Organic compounds; Organoheterocyclic compounds; Phenanthrenes and derivatives; Tetralins; Morphinans; Azepines; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Secondary alcohols; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Coumarans; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 314.176 267 4.442 731121288872923118 731117607964248890 1599 +1 C20H25NO11 [M + H]+ C20H26NO11+ Amino acids and Peptides 0.995 Amino acid glycosides 0.999 Cyanogenic glycosides 1.000 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.995 Glycosyl compounds 0.963 Cyanogenic glycosides 0.954 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Cyanogenic glycosides; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 456.151 267 4.443 731121153195576501 731117608043940674 1601 +3 C23H16F3N3O3 [M + Na]+ C23H16F3N3NaO3+ Alkaloids 0.731 Tryptophan alkaloids 0.094 Carboline alkaloids 0.031 Benzenoids 0.999 Benzene and substituted derivatives 0.947 Trifluoromethylbenzenes 0.500 Trifluoromethylbenzenes 0.500 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Alkyl fluorides; Carboxylic acid derivatives; Organofluorides; Secondary carboxylic acid amides; Benzene and substituted derivatives; Benzenoids; Aryl halides; Alkyl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Trifluoromethylbenzenes; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 462.104 267 4.445 731121283600682932 731117608119438154 1603 +1 C18H25F3N2O2 [M + H]+ C18H26F3N2O2+ Alkaloids 0.722 Tryptophan alkaloids 0.154 Acridone alkaloids 0.026 Benzenoids 0.980 Phenol ethers 0.679 Phenol ethers 0.679 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Alkyl fluorides; Organofluorides; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Alkyl halides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 359.195 267 4.445 731121293629263877 731117608157186894 1604 +2 C23H23N3O [M + H]+ C23H24N3O+ Alkaloids 0.986 Tryptophan alkaloids 0.471 Acridone alkaloids 0.218 Organoheterocyclic compounds 0.985 Benzazepines 0.407 Dibenzazepines 0.526 Dibenzazepines 0.526 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Organonitrogen compounds; Dibenzazepines; Organooxygen compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 358.192 267 4.447 731121076255263686 731117608241072982 1606 +1 C21H25NO4 [M + H]+ C21H26NO4+ Alkaloids 0.949 Tyrosine alkaloids 0.992 Isoquinoline alkaloids 0.300 Alkaloids and derivatives 0.310 6,6a-secoaporphines 0.560 6,6a-secoaporphines 0.560 Organic compounds; Naphthalenes; Phenanthrenes and derivatives; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tertiary amines; 6,6a-secoaporphines; Aralkylamines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 356.186 267 4.448 731123086799087325 731117608413039458 1610 +1 C16H20BN3O3 [M + H]+ C16H21BN3O3+ Amino acids and Peptides 0.842 Small peptides 0.923 Dipeptides 0.112 Organic acids and derivatives 0.996 Carboxylic acids and derivatives 0.945 Amino acids, peptides, and analogues 0.926 Amino acids and derivatives 0.923 N-acyl-alpha amino acids and derivatives 0.612 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Boronic acids; Organometallic compounds; Monoalkylamines; Carboxylic acid amides; Boronic acid derivatives; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Organometalloid compounds; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Benzenoids; Amines; Primary amines; Organoboron compounds; Organic salts; Organic oxides; Organic metalloid salts; Organic metal salts; Hydrocarbon derivatives; Alkylboranes; Monoalkylboranes; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 313.171 267 4.448 731123093262509800 731117608454982502 1611 +1 C16H23NO10 [M + H]+ C16H24NO10+ Amino acids and Peptides 0.536 Amino acid glycosides 0.885 Cyanogenic glycosides 0.943 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.981 Monosaccharides 0.922 Hexoses 0.727 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 390.140 267 4.451 731121109763558415 731117608492731242 1612 +1 C21H28O12 [M + H]+ C21H29O12+ Shikimates and Phenylpropanoids 0.774 Phenolic acids (C6-C1) 0.675 Simple phenolic acids 0.440 Lipids and lipid-like molecules 0.665 Saccharolipids 0.639 Saccharolipids 0.639 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Aryl alkyl ketones; Saccharolipids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Alkyl-phenylketones; Organic oxygen compounds; 4-alkoxyphenols; Phenoxy compounds; Chemical entities 473.166 267 4.453 731121112036871194 731117608530479982 1613 +1 C13H15NO3 [M + H]+ C13H16NO3+ Alkaloids 0.300 Phenylpropanoids (C6-C3) 0.144 Cinnamic acid amides 0.086 Phenylpropanoids and polyketides 0.652 Cinnamic acids and derivatives 0.839 Hydroxycinnamic acids and derivatives 0.756 Hydroxycinnamic acids and derivatives 0.756 Organic compounds; Organoheterocyclic compounds; Styrenes; Oxazinanes; Phenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Morpholines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Dialkyl ethers; Hydroxycinnamic acids and derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 234.113 267 4.457 731121113697815589 731117608580811634 1614 +1 C26H28O14 [M + Na]+ C26H28NaO14+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.997 Flavones 0.999 Phenylpropanoids and polyketides 0.998 Flavonoids 0.946 Flavonoid glycosides 0.961 Flavonoid C-glycosides 0.969 Flavonoid 8-C-glycosides 0.947 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Monosaccharides; Flavones; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid 8-C-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 587.138 267 4.458 731121131561356347 731117608618560374 1615 +1 C26H28O14 [M + H]+ C26H29O14+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.998 Flavones 0.999 Phenylpropanoids and polyketides 0.998 Flavonoids 0.957 Flavonoid glycosides 0.966 Flavonoid C-glycosides 0.975 Flavonoid 8-C-glycosides 0.953 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Monosaccharides; Flavones; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid 8-C-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 565.156 267 4.458 731121186938752319 731117608668892026 1616 +1 C14H25NO9 [M + H]+ C14H26NO9+ Amino acids and Peptides 0.993 Amino acid glycosides 1.000 Cyanogenic glycosides 1.000 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.989 Glycosyl compounds 0.901 Cyanogenic glycosides 0.947 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Monocarboxylic acids and derivatives; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Fatty Acyls; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 352.161 268 4.461 731121156832038080 731117608710835070 1617 +1 C32H43NO13 [M + H]+ C32H44NO13+ Amino acids and Peptides 0.979 Amino acid glycosides 0.995 Cyanogenic glycosides 0.995 Phenylpropanoids and polyketides 0.952 Cinnamic acids and derivatives 0.969 Hydroxycinnamic acids and derivatives 0.957 Coumaric acids and derivatives 0.882 Coumaric acids and derivatives 0.882 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty acid esters; Nitriles; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 650.281 268 4.461 731121163928800481 731117608832469890 1618 +2 C38H43N5O11 [M + H]+ C38H44N5O11+ Amino acids and Peptides 0.913 Oligopeptides 0.975 Cyclic peptides 0.818 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.997 Amino acids, peptides, and analogues 0.933 Peptides 0.734 Oligopeptides 0.550 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Macrolactams; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Lactams; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; Monosaccharides; Secondary alcohols; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Cyclic peptides; Glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Oligopeptides; Chemical entities 746.303 268 4.461 731121186238303540 731117608874412934 1619 +3 C15H18N6O4 [M + H]+ C15H19N6O4+ Carbohydrates 0.993 Nucleosides 0.955 Purine nucleosides 0.966 Nucleosides, nucleotides, and analogues 0.887 Purine nucleosides 0.817 Purine nucleosides 0.817 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrimidines and pyrimidine derivatives; Imidazoles; Alcohols and polyols; Purines and purine derivatives; Ethers; Organonitrogen compounds; Primary alcohols; Nucleosides, nucleotides, and analogues; Organooxygen compounds; Azoles; Purine nucleosides; Aminopyrimidines and derivatives; Diazines; Pentoses; Monosaccharides; Secondary alcohols; Imidazopyrimidines; Glycosyl compounds; Glycosylamines; Polyols; Substituted imidazoles; N-substituted imidazoles; Amines; Primary amines; 6-aminopurines; Imidolactams; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 347.145 268 4.463 731121221160078931 731117608962493326 1621 +1 C20H25NO3 [M + H]+ C20H26NO3+ Alkaloids 1.000 Tyrosine alkaloids 1.000 Isoquinoline alkaloids 0.977 Organoheterocyclic compounds 0.985 Isoquinolines and derivatives 0.949 Benzylisoquinolines 0.984 Benzylisoquinolines 0.984 Organic compounds; Organoheterocyclic compounds; Benzylisoquinolines; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Isoquinolines and derivatives; Tetrahydroisoquinolines; Aralkylamines; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 328.191 268 4.466 731121188956212565 731117609017019282 1622 +1 C13H13NO5 [M + H]+ C13H14NO5+ Alkaloids 0.245 Small peptides 0.160 Aminoacids 0.088 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.998 Amino acids, peptides, and analogues 0.641 Amino acids and derivatives 0.641 Alpha amino acids and derivatives 0.625 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Benzoic acids and derivatives; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Benzoic acids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 264.087 268 4.467 731121163203185878 731117609088322454 1623 +1 C20H31NO12 [M + H]+ C20H32NO12+ Amino acids and Peptides 0.851 Amino acid glycosides 0.913 Cyanogenic glycosides 0.944 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.996 Glycosyl compounds 0.982 Cyanogenic glycosides 0.821 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Cyanogenic glycosides; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 478.193 268 4.467 731121205628571108 731117609130265498 1624 +1 C32H32N4O7 [M + Na]+ C32H32N4NaO7+ Alkaloids 0.947 Tryptophan alkaloids 0.917 Carboline alkaloids 0.272 Organic acids and derivatives 0.988 Carboxylic acids and derivatives 0.952 Amino acids, peptides, and analogues 0.517 Amino acids and derivatives 0.515 Amino acids and derivatives 0.515 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyridines and derivatives; Pyrroles; Indoles and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Dialkyl ethers; Secondary carboxylic acid amides; Carbonyl compounds; Substituted pyrroles; Benzene and substituted derivatives; Benzenoids; Indoles; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 607.214 268 4.468 731121217716555312 731117609172208542 1625 +1 C17H28O9 [M + Na]+ C17H28NaO9+ Fatty acids 0.794 Fatty acyl glycosides 0.958 Fatty acyl glycosides of mono- and disaccharides 0.865 Lipids and lipid-like molecules 0.969 Saccharolipids 0.904 Saccharolipids 0.904 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 399.162 268 4.469 731121226642034290 731117609218345890 1626 +1 C15H15NO4 [M + H]+ C15H16NO4+ Alkaloids 0.816 Anthranilic acid alkaloids 0.204 Anthranillic acid derivatives 0.117 Benzenoids 0.999 Benzene and substituted derivatives 0.984 Benzoic acids and derivatives 0.771 Hydroxybenzoic acid derivatives 0.695 Salicylamides 0.776 Organic compounds; Phenols; Benzoic acids and derivatives; Benzamides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Salicylic acid and derivatives; Carboxylic acid derivatives; Hydroxybenzoic acid derivatives; Secondary carboxylic acid amides; Benzene and substituted derivatives; Benzenoids; Salicylamides; Vinylogous acids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 274.108 268 4.470 731122473453427647 731117609260288934 1627 +1 C27H30O17 [M + H]+ C27H31O17+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.999 Flavonols 0.953 Phenylpropanoids and polyketides 0.995 Flavonoids 0.995 Flavonoid glycosides 0.992 Flavonoid O-glycosides 0.992 Flavonoid-3-O-glycosides 0.941 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Catechols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Benzenediols; Disaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 3'-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid-3-O-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 627.156 268 4.473 731121171918949612 731117609306426282 1628 +1 C16H29NO12 [M + H]+ C16H30NO12+ Amino acids and Peptides 0.946 Amino acid glycosides 0.996 Cyanogenic glycosides 0.997 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.997 Glycosyl compounds 0.944 Cyanogenic glycosides 0.902 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Monocarboxylic acids and derivatives; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 428.177 268 4.474 731121240802004656 731117609348369326 1629 +1 C26H28O15 [M + H]+ C26H29O15+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.996 Flavones 0.956 Phenylpropanoids and polyketides 0.986 Flavonoids 0.967 Flavonoid glycosides 0.952 Flavonoid O-glycosides 0.518 Flavonoid O-glycosides 0.518 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Catechols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Benzenediols; Disaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 3'-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 581.151 268 4.474 731121197894274454 731117609394506674 1630 +1 C19H37N5O6 [M + H]+ C19H38N5O6+ Amino acids and Peptides 0.442 Small peptides 0.351 Tripeptides 0.088 Organic oxygen compounds 1.000 Organooxygen compounds 0.998 Ethers 0.840 Dialkyl ethers 0.881 Dialkyl ethers 0.881 Organic compounds; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Monoalkylamines; Dialkyl ethers; Amines; Primary amines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 432.281 268 4.475 731121174724938999 731117609482587062 1631 +3 C16H25N5O3 [M + K]+ C16H25KN5O3+ Amino acids and Peptides 0.999 Small peptides 0.999 Dipeptides 0.917 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.996 Peptides 0.948 Oligopeptides 0.725 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Imidazoles; Phenethylamines; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Azoles; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Imidazolyl carboxylic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Pyrrolidinecarboxamides; Alpha amino acid amides; Substituted imidazoles; N-acyl-alpha amino acids; Amines; Primary amines; N-acylpyrrolidines; Fatty Acyls; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Amino acids; Histidine and derivatives; Proline and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Oligopeptides; Chemical entities 374.159 269 4.476 731122495922314244 731117609528724410 1633 +2 C36H48N6O9 [M + K]+ C36H48KN6O9+ Amino acids and Peptides 1.000 Oligopeptides 0.994 Cyclic peptides 0.304 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 1.000 Peptides 0.994 Oligopeptides 0.943 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Imidazoles; Phenols; Phenethylamines; Amphetamines and derivatives; Pyrrolidines; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Dicarboxylic acids and derivatives; Amino acids and derivatives; Peptides; Azoles; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Imidazolyl carboxylic acids and derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Pyrrolidinecarboxamides; Benzene and substituted derivatives; Alpha amino acid amides; Substituted imidazoles; N-acyl-alpha amino acids; Benzenoids; Amines; Primary amines; Phenylpropanoic acids; N-acylpyrrolidines; Fatty Acyls; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Amino acids; Valine and derivatives; Histidine and derivatives; Aspartic acid and derivatives; Tyrosine and derivatives; Phenylalanine and derivatives; Proline and derivatives; Isoleucine and derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Oligopeptides; Chemical entities 747.311 269 4.479 731121275849609053 731117609574861758 1634 +1 C16H22O9 [M + H]+ C16H23O9+ Shikimates and Phenylpropanoids 0.909 Lignans 0.739 Furofuranoid lignans 0.139 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.992 Monosaccharides 0.840 Hexoses 0.635 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Primary alcohols; Benzodioxoles; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 359.134 269 4.482 731121194870181238 731117609620999106 1635 +6 C18H21F2N5O10 [M + K]+ C18H21F2KN5O10+ Carbohydrates 0.995 Nucleosides 0.994 Pyrimidine nucleosides 0.873 Organic acids and derivatives 0.889 Carboxylic acids and derivatives 0.886 Amino acids, peptides, and analogues 0.778 Amino acids and derivatives 0.776 Amino acids and derivatives 0.776 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Amino acids, peptides, and analogues; Pyrimidines and pyrimidine derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Nucleosides, nucleotides, and analogues; Organooxygen compounds; Amino acids and derivatives; Aryl fluorides; Carboxylic acid derivatives; Carboxylic acid esters; Aminopyrimidines and derivatives; Diazines; Pentoses; Organofluorides; Monosaccharides; Secondary alcohols; Carbonyl compounds; Halopyrimidines; Oxolanes; Glycosyl compounds; Hydropyrimidines; Glycosylamines; Benzene and substituted derivatives; Polyols; Amines; Primary amines; 1,2-diols; Aryl halides; Imidolactams; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; 5'-deoxyribonucleosides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 544.088 269 4.482 731121218194705995 731117609662942150 1636 +2 C13H24N6O4 [M + H]+ C13H25N6O4+ Alkaloids 0.773 Pseudoalkaloids (transamidation) 0.147 Purine alkaloids 0.164 Organoheterocyclic compounds 0.965 Triazines 0.610 1,3,5-triazines 0.679 Alkoxy-S-triazines 0.604 Alkoxy-S-triazines 0.604 Organic compounds; Organoheterocyclic compounds; Triazines; Alkyl aryl ethers; Ethers; Organonitrogen compounds; Organooxygen compounds; Aminotriazines; Amines; Tertiary amines; N-aliphatic s-triazines; Organic oxides; 1,3,5-triazines; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Alkoxy-S-triazines; Organic nitrogen compounds; Chemical entities 329.195 269 4.483 731121297202810908 731117609709079498 1637 +1 C21H30O13 [M + H]+ C21H31O13+ Shikimates and Phenylpropanoids 0.684 Monoterpenoids 0.536 Secoiridoid monoterpenoids 0.246 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.988 Disaccharides 0.805 Disaccharides 0.805 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Primary alcohols; Benzodioxoles; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 491.177 269 4.484 731121191372131680 731117609746828238 1638 +1 C13H17NO3 [M + H]+ C13H18NO3+ Alkaloids 0.564 Ornithine alkaloids 0.152 Piperidine alkaloids 0.235 Organic acids and derivatives 0.941 Carboxylic acids and derivatives 0.894 Carboxylic acid derivatives 0.807 Carboxylic acid amides 0.741 Secondary carboxylic acid amides 0.616 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 236.129 269 4.485 731121194941484417 731117609792965586 1639 +3 C22H30N6O4 [M + H]+ C22H31N6O4+ Carbohydrates 0.962 Nucleosides 0.962 Purine nucleosides 0.966 Nucleosides, nucleotides, and analogues 0.929 Purine nucleosides 0.798 Purine nucleosides 0.798 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrimidines and pyrimidine derivatives; Imidazoles; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Purines and purine derivatives; Ethers; Organic acids and derivatives; Organonitrogen compounds; Primary alcohols; Nucleosides, nucleotides, and analogues; Organooxygen compounds; Azoles; Purine nucleosides; Aminopyrimidines and derivatives; Diazines; Secondary alcohols; Imidazopyrimidines; Oxolanes; Glycosyl compounds; Glycosylamines; Benzene and substituted derivatives; Substituted imidazoles; N-substituted imidazoles; Phenol ethers; Benzenoids; Amines; Primary amines; 6-aminopurines; 6-alkylaminopurines; Imidolactams; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 443.240 269 4.485 731121206928805360 731117609834908630 1640 +2 C7H11N5O5 [M + Na]+ C7H11N5NaO5+ Alkaloids 0.641 Pseudoalkaloids (transamidation) 0.186 Purine alkaloids 0.181 Organoheterocyclic compounds 0.947 Pteridines and derivatives 0.567 Pterins and derivatives 0.783 Biopterins and derivatives 0.534 Biopterins and derivatives 0.534 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Pteridines and derivatives; Pterins and derivatives; Organic acids and derivatives; Organonitrogen compounds; Pyrimidones; Organooxygen compounds; Aminopyrimidines and derivatives; Diazines; Biopterins and derivatives; Amines; Primary amines; Organic 1,3-dipolar compounds; Propargyl-type 1,3-dipolar organic compounds; Vinylogous amides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 268.064 269 4.486 731121225505377886 731117609881045978 1641 +1 C21H30O13 [M + Na]+ C21H30NaO13+ Shikimates and Phenylpropanoids 0.955 Flavonoids 0.234 Phenylethanoids 0.194 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.999 Glycosyl compounds 0.989 Phenolic glycosides 0.728 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Ethers; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 513.158 269 4.487 731121196313021836 731117609922989022 1642 +1 C20H31NO11 [M + H]+ C20H32NO11+ Amino acids and Peptides 0.985 Amino acid glycosides 0.993 Cyanogenic glycosides 0.997 Lipids and lipid-like molecules 0.698 Saccharolipids 0.783 Saccharolipids 0.783 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Nitriles; Carboxylic acid derivatives; Carboxylic acid esters; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Cyanogenic glycosides; Benzenoids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 462.198 269 4.491 731121205070728652 731117609969126370 1643 +1 C17H26O8 [M + H]+ C17H27O8+ Terpenoids 0.878 Apocarotenoids 0.668 Secoiridoid monoterpenoids 0.456 Lipids and lipid-like molecules 0.873 Prenol lipids 0.635 Terpene glycosides 0.539 Terpene glycosides 0.539 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Monocarboxylic acids and derivatives; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 359.170 269 4.491 731121233579413134 731117610015263718 1644 +1 C11H19N5O2 [M + H]+ C11H20N5O2+ Amino acids and Peptides 0.624 Small peptides 0.870 Aminoacids 0.307 Benzenoids 0.177 Benzene and substituted derivatives 0.301 Benzoic acids and derivatives 0.309 Aminobenzoic acids and derivatives 0.238 Guanidinobenzoic acids and derivatives 0.514 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Guanidines; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Guanidinobenzoic acids and derivatives; Carbonyl compounds; Carboximidamides; Organic 1,3-dipolar compounds; Propargyl-type 1,3-dipolar organic compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 254.161 270 4.492 731121198770884001 731117610057206762 1645 +1 C16H17NO5 [M + H]+ C16H18NO5+ Alkaloids 0.714 Tyrosine alkaloids 0.189 Cinnamic acid amides 0.255 Benzenoids 1.000 Benzene and substituted derivatives 0.997 Benzoic acids and derivatives 0.944 Hydroxybenzoic acid derivatives 0.683 Salicylamides 0.810 Organic compounds; Alkyl aryl ethers; Phenols; Catechols; Anisoles; Benzoic acids and derivatives; Benzamides; Methoxyphenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Salicylic acid and derivatives; Carboxylic acid derivatives; Hydroxybenzoic acid derivatives; Benzenediols; Secondary carboxylic acid amides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Salicylamides; Vinylogous acids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 304.119 270 4.492 731121236511231653 731117610149481458 1647 +1 C30H32O18 [M + H]+ C30H33O18+ Shikimates and Phenylpropanoids 0.999 Flavonoids 0.997 Flavones 0.997 Phenylpropanoids and polyketides 0.994 Flavonoids 0.975 Flavonoid glycosides 0.973 Flavonoid C-glycosides 0.970 Flavonoid 8-C-glycosides 0.561 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Disaccharides; Flavones; Acetals; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid 8-C-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 681.167 270 4.492 731121440635425452 731117610195618806 1648 +1 C20H31NO14 [M + H]+ C20H32NO14+ Terpenoids 0.542 Monoterpenoids 0.847 Iridoids monoterpenoids 0.207 Benzenoids 0.880 Phenol ethers 0.854 Anisoles 0.809 Anisoles 0.809 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 510.180 270 4.493 731121234888035994 731117610237561850 1649 +3 C36H53N7O9 [M + K]+ C36H53KN7O9+ Amino acids and Peptides 1.000 Oligopeptides 0.995 Tripeptides 0.467 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 1.000 Peptides 0.994 Oligopeptides 0.972 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenols; Phenethylamines; Amphetamines and derivatives; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Dicarboxylic acids and derivatives; Amino acids and derivatives; Peptides; Guanidines; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Pyrrolidinecarboxamides; Benzene and substituted derivatives; Alpha amino acid amides; N-acyl-alpha amino acids; Benzenoids; Amines; Primary amines; N-acylpyrrolidines; Carboximidamides; Organic 1,3-dipolar compounds; Propargyl-type 1,3-dipolar organic compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Amino acids; Tyrosine and derivatives; Phenylalanine and derivatives; Proline and derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Oligopeptides; Chemical entities 766.353 270 4.494 731121309718614152 731117610279504894 1650 +1 C28H32O16 [M + H]+ C28H33O16+ Shikimates and Phenylpropanoids 0.996 Flavonoids 0.993 Flavones 0.956 Phenylpropanoids and polyketides 0.980 Flavonoids 0.958 Flavonoid glycosides 0.953 Flavonoid C-glycosides 0.899 Flavonoid C-glycosides 0.899 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Disaccharides; Flavones; Acetals; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; O-methylated flavonoids; 7-O-methylated flavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 625.178 270 4.495 731121545870513192 731117610321447938 1651 +1 C20H33NO10 [M + H]+ C20H34NO10+ Amino acids and Peptides 0.809 Amino acid glycosides 0.315 Cyanogenic glycosides 0.469 Organic acids and derivatives 0.469 Carboxylic acids and derivatives 0.672 Amino acids, peptides, and analogues 0.656 Amino acids and derivatives 0.657 Amino acids 0.730 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Ethers; Fatty acids and conjugates; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hydroxy fatty acids; Amino acids and derivatives; Monoalkylamines; Carboxylic acids; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Amines; Primary amines; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 448.218 270 4.499 731121251279376121 731117610451471374 1654 +1 C14H18O4 [M + H]+ C14H19O4+ Terpenoids 0.971 Sesquiterpenoids 0.907 Germacrane sesquiterpenoids 0.075 Lipids and lipid-like molecules 0.472 Prenol lipids 0.504 Prenol lipids 0.504 Organic compounds; Organoheterocyclic compounds; Lactones; Alcohols and polyols; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 251.128 270 4.499 731121455323878128 731117610409528330 1653 +1 C15H10O7 [M + H]+ C15H11O7+ Shikimates and Phenylpropanoids 0.999 Flavonoids 0.997 Flavonols 0.961 Phenylpropanoids and polyketides 0.989 Flavonoids 0.982 Flavones 0.961 Flavonols 0.912 Flavonols 0.912 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonols; Flavones; Benzene and substituted derivatives; Polyols; Benzenoids; 3-hydroxyflavonoids; 3'-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 303.051 270 4.500 731121244291665608 731117610493414418 1655 +1 C27H30O17 [M + Na]+ C27H30NaO17+ Shikimates and Phenylpropanoids 1.000 Flavonoids 1.000 Flavonols 0.991 Phenylpropanoids and polyketides 0.997 Flavonoids 0.999 Flavonoid glycosides 0.998 Flavonoid O-glycosides 0.997 Flavonoid-3-O-glycosides 0.981 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Catechols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Benzenediols; Disaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 3'-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid-3-O-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 649.139 270 4.500 731121276042547047 731117610535357462 1656 +1 C16H27NO8 [M + H]+ C16H28NO8+ Amino acids and Peptides 0.999 Amino acid glycosides 1.000 Cyanogenic glycosides 1.000 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.994 Glycosyl compounds 0.959 Cyanogenic glycosides 0.903 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 362.181 270 4.503 731121226612674152 731117610619243550 1658 +1 C32H38O19 [M + H]+ C32H39O19+ Shikimates and Phenylpropanoids 0.990 Flavonoids 0.981 Flavones 0.988 Phenylpropanoids and polyketides 0.946 Flavonoids 0.697 Flavonoid glycosides 0.670 Flavonoid C-glycosides 0.700 Flavonoid C-glycosides 0.700 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Disaccharides; Flavones; Acetals; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 727.209 270 4.503 731121482628797224 731117610665380898 1659 +1 C15H17NO8 [M + H]+ C15H18NO8+ Alkaloids 0.475 Amino acid glycosides 0.388 Cyanogenic glycosides 0.326 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.999 Glycosyl compounds 0.990 Phenolic glycosides 0.736 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Benzoxazines; Benzoxazinones; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; Benzomorpholines; O-glycosyl compounds; Polyols; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 340.103 270 4.504 731121280555618195 731117610707323942 1660 +1 C9H15NO5 [M + H]+ C9H16NO5+ Amino acids and Peptides 0.766 Small peptides 0.869 Dipeptides 0.175 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.993 Amino acids and derivatives 0.993 N-acyl-alpha amino acids 0.827 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Branched fatty acids; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; N-acyl-alpha amino acids; Methyl-branched fatty acids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 218.103 270 4.504 731121230177832574 731117610753461290 1661 +3 C21H27N7O5 [M + Na]+ C21H27N7NaO5+ Amino acids and Peptides 0.924 Small peptides 0.686 Tripeptides 0.165 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.997 Amino acids, peptides, and analogues 0.989 Peptides 0.608 Peptides 0.608 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenols; Phenethylamines; Amphetamines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Primary carboxylic acid amides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Benzenoids; Fatty Acyls; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Tyrosine and derivatives; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 480.199 270 4.506 731121283856535488 731117610795404334 1662 +2 C9H13NO4 [M + H]+ C9H14NO4+ Amino acids and Peptides 0.605 Small peptides 0.327 Pyrrolidine alkaloids 0.108 Organic acids and derivatives 0.994 Carboxylic acids and derivatives 0.988 Carboxylic acid derivatives 0.877 Carboxylic acid amides 0.794 Secondary carboxylic acid amides 0.704 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 200.092 270 4.507 731121286536695775 731117610837347378 1663 +1 C21H26O15 [M + H]+ C21H27O15+ Shikimates and Phenylpropanoids 0.938 Phenolic acids (C6-C1) 0.863 Gallotannins 0.339 Lipids and lipid-like molecules 0.366 Saccharolipids 0.636 Saccharolipids 0.636 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Benzene and substituted derivatives; Polyols; Benzenoids; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 519.135 270 4.508 731121574903485651 731117610879290422 1664 +1 C27H47NO15 [M + H]+ C27H48NO15+ Carbohydrates 0.993 Saccharides 0.874 Polysaccharides 0.737 Organic oxygen compounds 0.999 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.981 Oligosaccharides 0.508 Oligosaccharides 0.508 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Oligosaccharides; Sugar acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Acetals; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Aminosaccharides; Acetamides; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 626.303 271 4.509 731121302647017549 731117610921233466 1665 +1 C19H23NO6 [M + H]+ C19H24NO6+ Alkaloids 0.769 Tyrosine alkaloids 0.825 Phenylethylamines 0.159 Organic acids and derivatives 0.963 Carboxylic acids and derivatives 0.927 Amino acids, peptides, and analogues 0.532 Amino acids and derivatives 0.533 Amino acids and derivatives 0.533 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 362.160 271 4.513 731121246778887891 731117610967370814 1666 +1 C32H39N3O8 [M + Na]+ C32H39N3NaO8+ Shikimates and Phenylpropanoids 0.575 Lignans 0.872 Arylnaphthalene and aryltetralin lignans 0.206 Lignans, neolignans and related compounds 0.741 Lignans, neolignans and related compounds 0.741 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Lignans, neolignans and related compounds; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 616.261 271 4.515 731121394602938876 731117611009313858 1667 +1 C12H16O4 [M + H]+ C12H17O4+ Shikimates and Phenylpropanoids 0.785 Phenylpropanoids (C6-C3) 0.702 Cinnamic acids and derivatives 0.284 Benzenoids 0.999 Benzene and substituted derivatives 0.985 Methoxybenzenes 0.963 Dimethoxybenzenes 0.761 Dimethoxybenzenes 0.761 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 225.113 271 4.517 731121251849801476 731117611055451206 1668 +1 C26H35NO13 [M + H]+ C26H36NO13+ Shikimates and Phenylpropanoids 0.723 Amino acid glycosides 0.502 Cyanogenic glycosides 0.587 Lignans, neolignans and related compounds 0.479 Lignan glycosides 0.591 Lignan glycosides 0.591 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Lignan glycosides; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 570.220 271 4.520 731121358095716634 731117611101588554 1669 +1 C17H15NO6 [M + H]+ C17H16NO6+ Alkaloids 0.346 Flavonoids 0.126 Simple coumarins 0.103 Benzenoids 0.982 Phenols 0.793 1-hydroxy-2-unsubstituted benzenoids 0.783 1-hydroxy-2-unsubstituted benzenoids 0.783 Organic compounds; Organoheterocyclic compounds; Phenols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 330.098 271 4.521 731121255779864335 731117611143531598 1670 +1 C19H21NO4 [M + H]+ C19H22NO4+ Alkaloids 0.998 Tyrosine alkaloids 0.997 Isoquinoline alkaloids 0.919 Organoheterocyclic compounds 0.984 Isoquinolines and derivatives 0.628 Benzylisoquinolines 0.641 Benzylisoquinolines 0.641 Organic compounds; Organoheterocyclic compounds; Benzylisoquinolines; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Isoquinolines and derivatives; Tetrahydroisoquinolines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 328.155 271 4.523 731121259152084762 731117611185474642 1671 +1 C27H41NO8 [M + H]+ C27H42NO8+ Alkaloids 0.985 Pseudoalkaloids (transamidation) 0.932 Steroidal alkaloids 0.565 Lipids and lipid-like molecules 0.435 Prenol lipids 0.306 Terpene glycosides 0.689 Terpene glycosides 0.689 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Piperidines; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 508.291 271 4.524 731121295546060816 731117611231611990 1672 +3 C12H12N4O6S2 [M + Na]+ C12H12N4NaO6S2+ Amino acids and Peptides 0.996 β-lactams 0.997 Cephalosporins 0.962 Organic acids and derivatives 0.996 Carboxylic acids and derivatives 0.992 Amino acids, peptides, and analogues 0.946 Amino acids and derivatives 0.945 N-acyl-alpha amino acids and derivatives 0.725 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Thiazines; Thiazoles; Azetidines; Lactams; Beta lactams; Cephems; Cephalosporins; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Thioethers; Carboxylic acids; 1,3-thiazines; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Thiohemiaminal derivatives; Carbonyl compounds; Aminothiazoles; Amines; Primary amines; 2,4-disubstituted thiazoles; Dialkylthioethers; Organic oxides; 2-amino-1,3-thiazoles; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 395.010 272 4.529 731121247068294880 731117611273555034 1673 +1 C32H38O20 [M + H]+ C32H39O20+ Shikimates and Phenylpropanoids 1.000 Flavonoids 1.000 Flavonols 0.997 Phenylpropanoids and polyketides 0.997 Flavonoids 0.999 Flavonoid glycosides 0.998 Flavonoid O-glycosides 0.998 Flavonoid-3-O-glycosides 0.992 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Catechols; Chromones; Oligosaccharides; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Benzenediols; Disaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 3'-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid-3-O-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 743.204 272 4.530 731121249513574126 731117611319692382 1674 +2 C11H11NO6S [M + K]+ C11H11KNO6S+ Amino acids and Peptides 0.767 β-lactams 0.608 Cephalosporins 0.121 Benzenoids 0.514 Benzenoids 0.514 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 323.993 272 4.530 731121269545570086 731117611357441122 1675 +1 C13H14O9 [M + H3N + H]+ C13H18NO9+ Shikimates and Phenylpropanoids 0.890 Phenolic acids (C6-C1) 0.518 Simple phenolic acids 0.228 Benzenoids 0.988 Benzene and substituted derivatives 0.991 Benzoic acids and derivatives 0.928 Hydroxybenzoic acid derivatives 0.860 Gallic acid and derivatives 0.887 Organic compounds; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Benzoic acids and derivatives; Methoxyphenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Hydroxybenzoic acid derivatives; Gallic acid and derivatives; Benzoic acid esters; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Methoxybenzoic acids and derivatives; M-methoxybenzoic acids and derivatives; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; p-Hydroxybenzoic acid esters; p-Hydroxybenzoic acid alkyl esters; Phenoxy compounds; Chemical entities 332.098 272 4.530 731121270678032177 731117611437132906 1677 +2 C16H11NO10S [M + H]+ C16H12NO10S+ Shikimates and Phenylpropanoids 0.545 Coumarins 0.254 Simple coumarins 0.311 Benzenoids 0.980 Benzene and substituted derivatives 0.765 Benzenesulfonic acids and derivatives 0.661 Benzenesulfonic acids and derivatives 0.661 Organic compounds; Organosulfur compounds; Benzenesulfonic acids and derivatives; Nitrobenzenes; Ethers; Organic acids and derivatives; Organosulfonic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Organic nitro compounds; Sulfonyls; Organic oxoazanium compounds; Carbonyl compounds; Arylsulfonic acids and derivatives; Benzene and substituted derivatives; Benzenoids; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Propargyl-type 1,3-dipolar organic compounds; Organic oxides; C-nitro compounds; Hydrocarbon derivatives; Benzenesulfonyl compounds; Organic sulfonic acids and derivatives; Organic oxygen compounds; Nitroaromatic compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 410.018 272 4.531 731121306090541157 731117611474881646 1678 +2 C11H13N5O5S [M + K]+ C11H13KN5O5S+ Alkaloids 0.540 Pseudoalkaloids (transamidation) 0.092 Purine alkaloids 0.184 Organoheterocyclic compounds 0.989 Azoles 0.621 Azoles 0.621 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid derivatives; Carbonyl compounds; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 366.027 272 4.531 731121583229179115 731117611512630386 1679 +1 C20H33N5O6 [M + H]+ C20H34N5O6+ Amino acids and Peptides 0.947 Oligopeptides 0.693 Cyclic peptides 0.244 Organic acids and derivatives 0.990 Carboxylic acids and derivatives 0.955 Amino acids, peptides, and analogues 0.785 Amino acids and derivatives 0.772 N-acyl-alpha amino acids and derivatives 0.539 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 440.250 272 4.532 731121589327697152 731117611554573430 1680 +2 C26H28O18 [M + H3N + H]+ C26H32NO18+ Shikimates and Phenylpropanoids 0.881 Phenolic acids (C6-C1) 0.408 Gallotannins 0.370 Phenylpropanoids and polyketides 0.840 Tannins 0.961 Hydrolyzable tannins 0.921 Hydrolyzable tannins 0.921 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Benzoic acids and derivatives; Methoxyphenols; Tannins; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Benzoyl derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Hydroxybenzoic acid derivatives; Gallic acid and derivatives; Benzoic acid esters; Monosaccharides; Acetals; Secondary alcohols; Hydrolyzable tannins; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Methoxybenzoic acids and derivatives; M-methoxybenzoic acids and derivatives; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; m-Hydroxybenzoic acid esters; p-Hydroxybenzoic acid esters; p-Hydroxybenzoic acid alkyl esters; Phenoxy compounds; Chemical entities 646.162 272 4.532 731121271537864514 731117611592322170 1681 +1 C13H14O9 [M + Na]+ C13H14NaO9+ Shikimates and Phenylpropanoids 0.865 Phenolic acids (C6-C1) 0.409 Cinnamic acids and derivatives 0.320 Benzenoids 0.978 Benzene and substituted derivatives 0.981 Benzoic acids and derivatives 0.789 Hydroxybenzoic acid derivatives 0.746 Gallic acid and derivatives 0.673 Organic compounds; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Benzoic acids and derivatives; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Hydroxybenzoic acid derivatives; Gallic acid and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Methoxybenzoic acids and derivatives; M-methoxybenzoic acids and derivatives; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 337.054 272 4.532 731121276369702770 731117611630070910 1682 +1 C11H11NO7S [M + K]+ C11H11KNO7S+ Amino acids and Peptides 0.696 Amino acid glycosides 0.240 Simple coumarins 0.203 Benzenoids 0.774 Benzene and substituted derivatives 0.599 Benzenesulfonic acids and derivatives 0.683 Benzenesulfonic acids and derivatives 0.683 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Benzenesulfonic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organosulfonic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Monocarboxylic acids and derivatives; Sulfonyls; Carboxylic acids; Carbonyl compounds; Arylsulfonic acids and derivatives; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Benzenesulfonyl compounds; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 339.988 272 4.533 731121302596685891 731117611672013954 1683 +1 C21H20O12 [M + H]+ C21H21O12+ Shikimates and Phenylpropanoids 0.999 Flavonoids 0.958 Flavones 0.857 Phenylpropanoids and polyketides 0.881 Flavonoids 0.861 Flavonoid glycosides 0.880 Flavonoid C-glycosides 0.832 Flavonoid C-glycosides 0.832 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Catechols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Benzenediols; Hexoses; Monosaccharides; Flavones; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 3'-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 465.103 272 4.533 731121300575031334 731117611747511434 1685 +2 C11H17NO7 [M + K]+ C11H17KNO7+ Alkaloids 0.678 Tyrosine alkaloids 0.803 Phenylethylamines 0.790 Organic acids and derivatives 0.935 Carboxylic acids and derivatives 0.934 Amino acids, peptides, and analogues 0.634 Amino acids and derivatives 0.636 Alpha amino acids 0.529 Organic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Methoxyphenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Alpha amino acids; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 314.064 272 4.533 731121306530943089 731117611789454478 1686 +1 C13H14O9 [M + H]+ C13H15O9+ Shikimates and Phenylpropanoids 0.973 Phenolic acids (C6-C1) 0.689 Simple phenolic acids 0.214 Phenylpropanoids and polyketides 0.454 Tannins 0.795 Hydrolyzable tannins 0.748 Hydrolyzable tannins 0.748 Organic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Benzoic acids and derivatives; Methoxyphenols; Tannins; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Hydroxybenzoic acid derivatives; Gallic acid and derivatives; Benzoic acid esters; Monosaccharides; Secondary alcohols; Hydrolyzable tannins; Oxanes; Benzene and substituted derivatives; Polyols; Phenol ethers; Methoxybenzoic acids and derivatives; M-methoxybenzoic acids and derivatives; Benzenoids; Benzoic acids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; p-Hydroxybenzoic acid esters; p-Hydroxybenzoic acid alkyl esters; Phenoxy compounds; Chemical entities 315.071 272 4.534 731121384624689620 731117611864951958 1688 +1 C17H30O10 [M + H3N + H]+ C17H34NO10+ Terpenoids 0.545 Monoterpenoids 0.581 Iridoids monoterpenoids 0.465 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.988 Monosaccharides 0.921 Hexoses 0.738 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Monocarboxylic acids and derivatives; Carboxylic acids; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 412.218 272 4.535 731121283453882271 731117613018385570 1691 +1 C17H30O10 [M + Na]+ C17H30NaO10+ Fatty acids 0.975 Fatty acyl glycosides 0.996 Fatty acyl glycosides of mono- and disaccharides 0.956 Lipids and lipid-like molecules 0.975 Fatty Acyls 0.973 Fatty acyl glycosides 0.786 Fatty acyl glycosides of mono- and disaccharides 0.729 Fatty acyl glycosides of mono- and disaccharides 0.729 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Branched fatty acids; Hydroxy fatty acids; Monocarboxylic acids and derivatives; Carboxylic acids; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Carbonyl compounds; Heterocyclic fatty acids; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Medium-chain fatty acids; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 417.174 272 4.535 731121284510846921 731117613056134310 1692 +1 C17H30O10 [M + H]+ C17H31O10+ Terpenoids 0.936 Monoterpenoids 0.952 Iridoids monoterpenoids 0.587 Lipids and lipid-like molecules 0.905 Prenol lipids 0.783 Terpene glycosides 0.768 Terpene glycosides 0.768 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hexoses; Monosaccharides; Monoterpenoids; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 395.192 272 4.535 731121425171026545 731117611940449438 1690 +6 C13H12O9S2 [M + H]+ C13H13O9S2+ Shikimates and Phenylpropanoids 0.832 Phenolic acids (C6-C1) 0.568 Simple phenolic acids 0.570 Benzenoids 0.968 Phenol ethers 0.582 Anisoles 0.587 Anisoles 0.587 Organic compounds; Organosulfur compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Sulfonyls; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 376.999 272 4.535 731121323211690170 731117613098077354 1693 +1 C19H25NO3 [M + H]+ C19H26NO3+ Alkaloids 0.999 Tyrosine alkaloids 1.000 Phenylethylamines 0.995 Benzenoids 1.000 Phenols 0.995 Benzenediols 0.959 Catechols 0.947 Catecholamines and derivatives 0.877 Organic compounds; Phenols; Catechols; Catecholamines and derivatives; Phenethylamines; Amphetamines and derivatives; Organonitrogen compounds; Organooxygen compounds; Benzenediols; Dialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Secondary amines; Phenylpropanes; Aralkylamines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 316.191 272 4.537 731121292744265722 731117613135826094 1694 +1 C20H23NO4 [M + H]+ C20H24NO4+ Alkaloids 1.000 Tyrosine alkaloids 1.000 Isoquinoline alkaloids 0.638 Benzenoids 0.999 Phenanthrenes and derivatives 0.768 Phenanthrenes and derivatives 0.768 Organic compounds; Organoheterocyclic compounds; Phenanthrenes and derivatives; Alkyl aryl ethers; Phenols; Anisoles; Piperidines; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tertiary amines; Isoquinolines and derivatives; Tetrahydroisoquinolines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 342.170 272 4.537 731121328454570189 731117613173574834 1695 +1 C21H36O11 [M - H2O + H]+ C21H35O10+ Terpenoids 0.994 Monoterpenoids 0.890 Pinane monoterpenoids 0.595 Lipids and lipid-like molecules 0.895 Prenol lipids 0.845 Terpene glycosides 0.728 Terpene glycosides 0.728 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Disaccharides; Monoterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Tetrahydrofurans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 447.223 272 4.537 731121300843466801 731117613215517878 1696 +1 C21H36O11 [M + Na]+ C21H36NaO11+ Terpenoids 0.967 Apocarotenoids 0.956 Megastigmanes 0.990 Lipids and lipid-like molecules 0.775 Prenol lipids 0.667 Terpene glycosides 0.538 Terpene glycosides 0.538 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Cyclic alcohols and derivatives; Disaccharides; Sesquiterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Tetrahydrofurans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 487.216 272 4.538 731121301971734588 731117613291015358 1698 +1 C15H16N2O4 [M + H]+ C15H17N2O4+ Alkaloids 0.788 Nicotinic acid alkaloids 0.514 Pyridine alkaloids 0.512 Organoheterocyclic compounds 0.872 Pyridines and derivatives 0.896 Pyridinecarboxylic acids and derivatives 0.760 Pyridinecarboxamides 0.682 Nicotinamides 0.594 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Pyridinecarboxylic acids and derivatives; Pyridinecarboxamides; Nicotinamides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 289.119 272 4.538 731121310184181905 731117613328764098 1699 +1 C20H33NO10S [M + K]+ C20H33KNO10S+ Amino acids and Peptides 0.980 Amino acid glycosides 0.967 Glucosinolates 0.194 Organic oxygen compounds 1.000 Organooxygen compounds 0.998 Carbohydrates and carbohydrate conjugates 0.883 Glycosyl compounds 0.779 Thioglycosides 0.561 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Organic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Organic sulfuric acids and derivatives; Thioacetals; Monosaccharides; Secondary alcohols; Oxanes; Glycosyl compounds; Monothioacetals; Thioglycosides; Polyols; Sulfenyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 518.145 272 4.538 731121451981017828 731117613366512838 1700 +1 C15H22O4 [M + H]+ C15H23O4+ Terpenoids 0.990 Sesquiterpenoids 0.966 Guaiane sesquiterpenoids 0.246 Lipids and lipid-like molecules 0.811 Prenol lipids 0.779 Sesquiterpenoids 0.729 Sesquiterpenoids 0.729 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Monocarboxylic acids and derivatives; Cyclic alcohols and derivatives; Sesquiterpenoids; Secondary alcohols; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 267.159 272 4.538 731121306799378555 731117613404261578 1701 +1 C11H18O4 [M + H]+ C11H19O4+ Fatty acids 0.538 Fatty Acids and Conjugates 0.537 Dicarboxylic acids 0.725 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.994 Dicarboxylic acids and derivatives 0.855 Dicarboxylic acids and derivatives 0.855 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Carbonyl compounds; Methyl esters; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 215.128 272 4.539 731121405503935016 731117613446204622 1702 +1 C23H37N5O9 [M + H]+ C23H38N5O9+ Amino acids and Peptides 0.833 Amino acid glycosides 0.860 Cyanogenic glycosides 0.917 Organic oxygen compounds 1.000 Organooxygen compounds 0.995 Carbohydrates and carbohydrate conjugates 0.794 Glycosyl compounds 0.589 O-glycosyl compounds 0.601 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organonitrogen compounds; Organooxygen compounds; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Allyl-type 1,3-dipolar organic compounds; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 528.266 272 4.539 731121415754814025 731117613525896406 1704 +1 C30H45NO14 [M + H]+ C30H46NO14+ Alkaloids 0.857 Tyrosine alkaloids 0.891 Terpenoid tetrahydroisoquinoline alkaloids 0.920 Lipids and lipid-like molecules 0.579 Prenol lipids 0.501 Terpene glycosides 0.812 Terpene glycosides 0.812 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Phenols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Hexoses; Monosaccharides; Monoterpenoids; Iridoids and derivatives; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 644.292 272 4.539 731121471463559943 731117613567839450 1705 +1 C12H16N4O [M + H]+ C12H17N4O+ Alkaloids 0.811 Pseudoalkaloids (transamidation) 0.503 Purine alkaloids 0.178 Organoheterocyclic compounds 0.915 Azoles 0.671 Azoles 0.671 Organic compounds; Organoheterocyclic compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 233.139 272 4.539 731122606127652160 731117613483953362 1703 +1 C21H36O11 [M + H3N + H]+ C21H40NO11+ Terpenoids 0.993 Monoterpenoids 0.967 Pinane monoterpenoids 0.755 Lipids and lipid-like molecules 0.879 Prenol lipids 0.797 Terpene glycosides 0.694 Terpene glycosides 0.694 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organooxygen compounds; Disaccharides; Monoterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Tetrahydrofurans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 482.260 272 4.539 731121319831081128 731117613609782494 1706 +1 C20H25NO3 [M + H]+ C20H26NO3+ Alkaloids 0.997 Tyrosine alkaloids 1.000 Isoquinoline alkaloids 0.804 Organoheterocyclic compounds 0.901 Tetrahydroisoquinolines 0.583 Tetrahydroisoquinolines 0.583 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tertiary amines; Tetrahydroisoquinolines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 328.191 272 4.540 731121305448812633 731117613651725538 1707 +1 C22H38O13 [M + Na]+ C22H38NaO13+ Fatty acids 0.947 Fatty acyl glycosides 0.993 Fatty acyl glycosides of mono- and disaccharides 0.896 Lipids and lipid-like molecules 0.997 Saccharolipids 0.991 Saccharolipids 0.991 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Short-chain hydroxy acids and derivatives; Organooxygen compounds; Fatty acid esters; Branched fatty acids; Hydroxy fatty acids; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Heterocyclic fatty acids; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Methyl-branched fatty acids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 533.221 273 4.542 731121310301622428 731117613731417322 1709 +1 C22H38O13 [M + H]+ C22H39O13+ Fatty acids 0.538 Fatty acyl glycosides 0.578 Secoiridoid monoterpenoids 0.484 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.994 Disaccharides 0.811 Disaccharides 0.811 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 511.239 273 4.542 731121337157751030 731117613693668582 1708 +1 C22H31N7O6S [M + H]+ C22H32N7O6S+ Amino acids and Peptides 0.875 Oligopeptides 0.987 Cyclamides 0.542 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.985 Amino acids, peptides, and analogues 0.947 Amino acids and derivatives 0.941 N-acyl-alpha amino acids and derivatives 0.600 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Macrolactams; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Azoles; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Thioethers; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Amines; Primary amines; Sulfenyl compounds; Dialkylthioethers; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 522.212 273 4.549 731121509593977739 731117613769166062 1710 +4 C25H33NO16S2 [M + Na]+ C25H33NNaO16S2+ Carbohydrates 0.523 Amino acid glycosides 0.637 Naphthoquinones 0.392 Organic oxygen compounds 1.000 Organooxygen compounds 0.996 Carbohydrates and carbohydrate conjugates 0.849 Glycosyl compounds 0.668 Thioglycosides 0.623 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Organic sulfuric acids and derivatives; Carboxylic acid derivatives; Thioacetals; Carboxylic acid esters; Benzoic acid esters; Monosaccharides; Secondary alcohols; Organic thiocarbonic acid derivatives; Carbonyl compounds; Oxanes; Glycosyl compounds; Monothioacetals; Thioglycosides; Benzenoids; Sulfenyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 690.111 273 4.549 731121546726151225 731117613806914802 1711 +1 C16H33NO10 [M + H]+ C16H34NO10+ Amino acids and Peptides 0.989 Amino acid glycosides 0.998 Cyanogenic glycosides 0.998 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.998 Glycosyl compounds 0.975 Cyanogenic glycosides 0.919 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 400.219 273 4.549 731121553864856673 731117613848857846 1712 +1 C13H10O8 [M + H]+ C13H11O8+ Shikimates and Phenylpropanoids 0.812 Phenolic acids (C6-C1) 0.423 Simple phenolic acids 0.351 Benzenoids 0.937 Phenols 0.728 1-hydroxy-2-unsubstituted benzenoids 0.626 1-hydroxy-2-unsubstituted benzenoids 0.626 Organic compounds; Organoheterocyclic compounds; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acids; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 295.046 273 4.551 731121329213739224 731117613886606586 1713 +1 C27H28O15 [M + H]+ C27H29O15+ Shikimates and Phenylpropanoids 0.925 Flavonoids 0.833 Flavones 0.718 Phenylpropanoids and polyketides 0.903 Flavonoids 0.734 Flavonoid glycosides 0.678 Flavonoid glycosides 0.678 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Disaccharides; Flavones; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 593.151 273 4.554 731122416889043733 731117613932743934 1714 +1 C27H30O15 [M + Na]+ C27H30NaO15+ Shikimates and Phenylpropanoids 1.000 Flavonoids 1.000 Flavones 0.996 Phenylpropanoids and polyketides 0.999 Flavonoids 0.994 Flavonoid glycosides 0.993 Flavonoid C-glycosides 0.981 Flavonoid 8-C-glycosides 0.613 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Disaccharides; Flavones; Acetals; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid 8-C-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 617.149 273 4.555 731121589923288331 731117613983075586 1715 +1 C26H28O15 [M + H]+ C26H29O15+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.998 Flavones 0.997 Phenylpropanoids and polyketides 0.995 Flavonoids 0.987 Flavonoid glycosides 0.978 Flavonoid C-glycosides 0.959 Flavonoid 8-C-glycosides 0.579 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Catechols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Benzenediols; Disaccharides; Flavones; Acetals; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 3'-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid 8-C-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 581.151 274 4.559 731121347882586369 731117614025018630 1716 +1 C27H30O15 [M + H]+ C27H31O15+ Shikimates and Phenylpropanoids 1.000 Flavonoids 1.000 Flavones 0.998 Phenylpropanoids and polyketides 0.999 Flavonoids 0.997 Flavonoid glycosides 0.995 Flavonoid C-glycosides 0.983 Flavonoid 8-C-glycosides 0.642 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Disaccharides; Flavones; Acetals; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid 8-C-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 595.167 274 4.560 731121529282040738 731117614075350282 1717 +1 C27H37N5O7 [M + H]+ C27H38N5O7+ Amino acids and Peptides 0.957 Oligopeptides 0.981 Cyclic peptides 0.812 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.998 Amino acids, peptides, and analogues 0.996 Peptides 0.884 Oligopeptides 0.728 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ketones; Lactams; Pyrrolidines; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Pyrrolidinecarboxamides; Benzene and substituted derivatives; Alpha amino acid amides; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Valine and derivatives; Proline and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Oligopeptides; Chemical entities 544.277 274 4.561 731121595040339261 731117614121487630 1718 +1 C13H22O3 [M + H]+ C13H23O3+ Terpenoids 0.987 Sesquiterpenoids 0.876 Caryophyllane sesquiterpenoids 0.064 Lipids and lipid-like molecules 0.676 Prenol lipids 0.529 Prenol lipids 0.529 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organooxygen compounds; Carbonyl compounds; Cyclic ketones; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 227.165 274 4.564 731121330727882979 731117614159236370 1719 +1 C13H15NO4 [M + H]+ C13H16NO4+ Alkaloids 0.377 Anthranilic acid alkaloids 0.052 Pyrrolidine alkaloids 0.069 Benzenoids 0.969 Benzene and substituted derivatives 0.852 Benzene and substituted derivatives 0.852 Organic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 250.108 274 4.566 731121487938786110 731117614196985110 1720 +1 C17H23N3O3 [M + H]+ C17H24N3O3+ Amino acids and Peptides 1.000 Small peptides 1.000 Dipeptides 0.994 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 1.000 Peptides 0.978 Dipeptides 0.836 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrroles; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Indolyl carboxylic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Substituted pyrroles; Alpha amino acid amides; N-acyl-alpha amino acids; Benzenoids; Amines; Primary amines; Indoles; Fatty Acyls; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Amino acids; 3-alkylindoles; Leucine and derivatives; Isoleucine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Dipeptides; Chemical entities 318.182 274 4.570 731121591714256150 731117614234733850 1721 +1 C26H26O15 [M + H]+ C26H27O15+ Shikimates and Phenylpropanoids 0.989 Flavonoids 0.927 Flavones 0.892 Phenylpropanoids and polyketides 0.890 Flavonoids 0.648 Flavonoid glycosides 0.686 Flavonoid C-glycosides 0.544 Flavonoid C-glycosides 0.544 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Disaccharides; Flavones; Acetals; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 579.136 274 4.571 731123073196959409 731117614276676894 1722 +1 C22H24N2O9 [M + H]+ C22H25N2O9+ Alkaloids 0.998 Tryptophan alkaloids 0.955 Pyrroloquinoline alkaloids 0.351 Lipids and lipid-like molecules 0.197 Prenol lipids 0.255 Terpene glycosides 0.556 Terpene glycosides 0.556 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyridines and derivatives; Alcohols and polyols; Indoles and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Pyridoindoles; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Beta carbolines; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Indoles; Vinylogous esters; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 461.156 274 4.572 731121358812942630 731117614314425634 1723 +2 C19H25N5O5 [M + H]+ C19H26N5O5+ Alkaloids 0.476 Pseudoalkaloids (transamidation) 0.147 Purine nucleosides 0.153 Organoheterocyclic compounds 0.999 Benzodioxoles 0.913 Benzodioxoles 0.913 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Imidazoles; Purines and purine derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Diazines; Acetals; Imidazopyrimidines; Carbonyl compounds; Trialkylamines; Substituted imidazoles; N-substituted imidazoles; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 404.192 274 4.573 731121363447648584 731117614465420594 1727 +1 C16H22O9 [M + H]+ C16H23O9+ Shikimates and Phenylpropanoids 0.909 Lignans 0.571 Furofuranoid lignans 0.093 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.988 Monosaccharides 0.811 Hexoses 0.554 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Primary alcohols; Benzodioxoles; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 359.134 274 4.573 731121371370688896 731117614352174374 1724 +1 C16H22O9 [M + H3N + H]+ C16H26NO9+ Shikimates and Phenylpropanoids 0.745 Monoterpenoids 0.364 Iridoids monoterpenoids 0.140 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.985 Monosaccharides 0.874 Hexoses 0.659 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Primary alcohols; Benzodioxoles; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 376.161 274 4.573 731121373660778892 731117614389923114 1725 +1 C20H21NO4 [M + H]+ C20H22NO4+ Alkaloids 1.000 Tyrosine alkaloids 1.000 Isoquinoline alkaloids 0.546 Alkaloids and derivatives 0.913 Aporphines 0.814 Aporphines 0.814 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Phenanthrenes and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Aporphines; Benzoquinolines; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 340.155 275 4.577 731121395286610439 731117614553500986 1729 +1 C26H28O14 [M + H]+ C26H29O14+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.998 Flavones 0.999 Phenylpropanoids and polyketides 0.998 Flavonoids 0.960 Flavonoid glycosides 0.968 Flavonoid C-glycosides 0.976 Flavonoid 8-C-glycosides 0.955 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Monosaccharides; Flavones; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid 8-C-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 565.156 275 4.581 731123119925700420 731117614595444030 1730 +1 C19H23NO4 [M + H]+ C19H24NO4+ Alkaloids 1.000 Tyrosine alkaloids 1.000 Isoquinoline alkaloids 0.979 Organoheterocyclic compounds 0.994 Isoquinolines and derivatives 0.982 Benzylisoquinolines 0.995 Benzylisoquinolines 0.995 Organic compounds; Organoheterocyclic compounds; Benzylisoquinolines; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Isoquinolines and derivatives; Tetrahydroisoquinolines; Aralkylamines; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 330.171 275 4.585 731121367167996254 731117614637387074 1731 +1 C26H34O12 [M + Na]+ C26H34NaO12+ Shikimates and Phenylpropanoids 0.994 Lignans 0.906 Furofuranoid lignans 0.463 Lignans, neolignans and related compounds 0.810 Lignan glycosides 0.873 Lignan glycosides 0.873 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Primary alcohols; Organooxygen compounds; Lignans, neolignans and related compounds; Hexoses; Lignan glycosides; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 561.195 275 4.586 731121531265946552 731117614679330118 1732 +2 C17H19N5O6 [M + H]+ C17H20N5O6+ Carbohydrates 0.964 Nucleosides 0.974 Purine nucleosides 0.194 Nucleosides, nucleotides, and analogues 0.981 Purine nucleosides 0.840 Purine nucleosides 0.840 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrimidines and pyrimidine derivatives; Imidazoles; Alcohols and polyols; Benzoic acids and derivatives; Benzamides; Purines and purine derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Nucleosides, nucleotides, and analogues; Benzoyl derivatives; Organooxygen compounds; Azoles; Carboxylic acid amides; Purine nucleosides; Carboxylic acid derivatives; Carboxylic acid esters; Diazines; Benzoic acid esters; Monosaccharides; Secondary carboxylic acid amides; Imidazopyrimidines; Oxolanes; Glycosyl compounds; Glycosylamines; Benzene and substituted derivatives; Substituted imidazoles; N-substituted imidazoles; Benzenoids; Tetrahydrofurans; Imidolactams; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 390.140 275 4.589 731121368220766570 731117614717078858 1733 +1 C18H35NO8 [M + H]+ C18H36NO8+ Fatty acids 0.648 Macrolides 0.476 Open-chain polyketides 0.168 Organic oxygen compounds 1.000 Organooxygen compounds 0.998 Carbohydrates and carbohydrate conjugates 0.810 Monosaccharides 0.810 Hexoses 0.585 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acids; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Polyols; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 394.244 275 4.591 731121370162729333 731117614792576338 1735 +1 C14H22N6O6 [M + H]+ C14H23N6O6+ Carbohydrates 0.902 Pseudoalkaloids (transamidation) 0.892 Purine alkaloids 0.911 Organic oxygen compounds 1.000 Organooxygen compounds 0.998 Carbohydrates and carbohydrate conjugates 0.992 Monosaccharides 0.986 Hexoses 0.734 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrimidines and pyrimidine derivatives; Imidazoles; Alcohols and polyols; Purines and purine derivatives; Organonitrogen compounds; Primary alcohols; Nucleosides, nucleotides, and analogues; Organooxygen compounds; Azoles; Aminopyrimidines and derivatives; Diazines; Hexoses; Monosaccharides; Secondary alcohols; Imidazopyrimidines; Oxanes; Glycosyl compounds; Glycosylamines; Polyols; Substituted imidazoles; N-substituted imidazoles; Amines; Primary amines; 6-aminopurines; 6-alkylaminopurines; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 371.168 275 4.591 731121532327105497 731117614754827598 1734 +1 C16H10N2O4 [M + H]+ C16H11N2O4+ Polyketides 0.945 Polycyclic aromatic polyketides 0.530 Anthraquinones and anthrones 0.612 Benzenoids 0.993 Anthracenes 0.530 Anthraquinones 0.554 Anthraquinones 0.554 Organic compounds; Organoheterocyclic compounds; Anthracenes; Naphthalenes; Ketones; Anthraquinones; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzenoids; Amines; Aryl ketones; Vinylogous amides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 295.072 275 4.591 731121377800556967 731117614830325078 1736 +1 C11H18O9 [M + H]+ C11H19O9+ Carbohydrates 0.973 Saccharides 0.986 Disaccharides 0.962 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.995 Disaccharides 0.674 Disaccharides 0.674 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 295.103 276 4.594 731121375787291036 731117614872268122 1737 +1 C21H29NO4 [M + H]+ C21H30NO4+ Alkaloids 0.971 Tyrosine alkaloids 0.974 Isoquinoline alkaloids 0.459 Benzenoids 0.999 Benzene and substituted derivatives 0.938 Methoxybenzenes 0.917 Dimethoxybenzenes 0.748 Dimethoxybenzenes 0.748 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 360.217 276 4.594 731121379708965298 731117614910016862 1738 +3 C23H29N11O6 [M + H]+ C23H30N11O6+ Alkaloids 0.369 Pseudoalkaloids (transamidation) 0.148 Purine alkaloids 0.055 Benzenoids 0.974 Phenol ethers 0.617 Phenol ethers 0.617 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Alkyl aryl ethers; Lactams; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Diazines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 556.240 276 4.596 731121411921220155 731117614951959906 1739 +1 C19H21NO3 [M + H]+ C19H22NO3+ Alkaloids 0.987 Tyrosine alkaloids 0.998 Isoquinoline alkaloids 0.526 Alkaloids and derivatives 0.525 6,6a-secoaporphines 0.563 6,6a-secoaporphines 0.563 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Phenanthrenes and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tertiary amines; 6,6a-secoaporphines; Aralkylamines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 312.160 276 4.597 731121534910796785 731117614993902950 1740 +1 C18H19NO4 [M + H]+ C18H20NO4+ Alkaloids 0.997 Tyrosine alkaloids 0.970 Isoquinoline alkaloids 0.503 Organoheterocyclic compounds 0.893 Isoquinolines and derivatives 0.478 Benzylisoquinolines 0.560 Benzylisoquinolines 0.560 Organic compounds; Organoheterocyclic compounds; Benzylisoquinolines; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydroisoquinolines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 314.139 276 4.600 731121381168583113 731117615073594734 1742 +1 C11H18O9 [M - H4O2 + H]+ C11H15O7+ Carbohydrates 0.728 Saccharides 0.857 Disaccharides 0.739 Lipids and lipid-like molecules 0.668 Fatty Acyls 0.681 Fatty acyl glycosides 0.497 Fatty acyl glycosides of mono- and disaccharides 0.507 Fatty acyl glycosides of mono- and disaccharides 0.507 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Monocarboxylic acids and derivatives; Carboxylic acids; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 259.081 276 4.603 731121385899758048 731117615111343474 1743 +1 C19H29NO12 [M + H]+ C19H30NO12+ Amino acids and Peptides 0.887 Amino acid glycosides 0.929 Cyanogenic glycosides 0.941 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.998 Glycosyl compounds 0.986 Cyanogenic glycosides 0.524 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Cyanogenic glycosides; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 464.177 276 4.604 731121442128597687 731117615149092214 1744 +1 C26H34O12 [M - H4O2 + H]+ C26H31O10+ Shikimates and Phenylpropanoids 1.000 Lignans 0.996 Furanoid lignans 0.629 Lignans, neolignans and related compounds 0.977 Lignan glycosides 0.982 Lignan glycosides 0.982 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Primary alcohols; Organooxygen compounds; Lignans, neolignans and related compounds; Lignan glycosides; Monosaccharides; Tetrahydrofuran lignans; Acetals; Secondary alcohols; Fatty acyl glycosides; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; 7,9'-epoxylignans; Furanoid lignans; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 503.192 276 4.606 731121429193364092 731117615191035258 1745 +1 C12H11NO4 [M + H]+ C12H12NO4+ Amino acids and Peptides 0.864 Small peptides 0.876 Dipeptides 0.333 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.983 Amino acids and derivatives 0.982 N-acyl-alpha amino acids 0.911 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenylacetamides; N-acyl-alpha amino acids; Benzenoids; Organic oxides; Hydrocarbon derivatives; Aspartic acid and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 234.076 276 4.606 731121598454502728 731117615228783998 1746 +1 C19H26O12 [M + Na]+ C19H26NaO12+ Shikimates and Phenylpropanoids 0.962 Phenolic acids (C6-C1) 0.994 Simple phenolic acids 0.997 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 1.000 Glycosyl compounds 0.993 Phenolic glycosides 0.979 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Benzoic acid esters; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Methyl esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; Phenoxy compounds; Chemical entities 469.132 276 4.606 731121603412170089 731117615270727042 1747 +1 C21H33NO12 [M + H]+ C21H34NO12+ Amino acids and Peptides 0.982 Amino acid glycosides 0.994 Cyanogenic glycosides 0.994 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.998 Glycosyl compounds 0.987 Cyanogenic glycosides 0.815 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 492.208 276 4.606 731121403616498201 731117615308475782 1748 +1 C20H41NO5 [M + H]+ C20H42NO5+ Fatty acids 0.998 Fatty amides 0.373 Nitro fatty acids 0.560 Lipids and lipid-like molecules 0.944 Fatty Acyls 0.944 Fatty acids and conjugates 0.634 Long-chain fatty acids 0.627 Long-chain fatty acids 0.627 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Carboxylic acids; Secondary alcohols; Carbonyl compounds; Long-chain fatty acids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 376.306 277 4.610 731121536722736125 731117615350418826 1749 +1 C26H31NO12 [M + H]+ C26H32NO12+ Amino acids and Peptides 0.281 Phenylpropanoids (C6-C3) 0.167 Depsides and depsidones 0.026 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.741 Amino acids and derivatives 0.744 Alpha amino acids and derivatives 0.641 Organic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Styrenes; Coumaric acids and derivatives; Alpha amino acids and derivatives; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Cyclic alcohols and derivatives; Hydroxycinnamic acids and derivatives; Monosaccharides; Acetals; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Oxanes; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 550.193 277 4.612 731121419546464858 731117615388167566 1750 +1 C23H28N2O5 [M + H]+ C23H29N2O5+ Alkaloids 0.677 Ornithine alkaloids 0.943 Polyamines 0.962 Phenylpropanoids and polyketides 0.978 Cinnamic acids and derivatives 0.987 Hydroxycinnamic acids and derivatives 0.936 Hydroxycinnamic acids and derivatives 0.936 Organic compounds; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 413.208 277 4.614 731121538853442577 731117615425916306 1751 +1 C19H25NO8 [M + H]+ C19H26NO8+ Amino acids and Peptides 0.510 Amino acid glycosides 0.831 Cyanogenic glycosides 0.878 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.991 Monosaccharides 0.984 Hexoses 0.891 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 396.166 277 4.614 731121443630158540 731117615463665046 1752 +2 C20H37N5O4 [M + Na]+ C20H37N5NaO4+ Amino acids and Peptides 0.764 Small peptides 0.504 Tripeptides 0.268 Organic acids and derivatives 0.985 Carboxylic acids and derivatives 0.952 Amino acids, peptides, and analogues 0.850 Amino acids and derivatives 0.837 Alpha amino acids and derivatives 0.682 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 434.276 277 4.618 731121423195509350 731117615501413786 1753 +1 C29H44N2O9 [M + H]+ C29H45N2O9+ Alkaloids 0.923 Tyrosine alkaloids 0.505 Isoquinoline alkaloids 0.195 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.977 Monosaccharides 0.931 Hexoses 0.653 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Dialkylamines; Polyols; Amines; Secondary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 565.313 277 4.622 731121498386797429 731117615539162526 1754 +1 C12H13NO5 [M + H]+ C12H14NO5+ Amino acids and Peptides 0.950 Small peptides 0.970 Dipeptides 0.882 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.998 Amino acids and derivatives 0.998 N-acyl-L-alpha-amino acids 0.552 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; N-acyl-alpha amino acids; Benzenoids; Organic oxides; N-acyl-L-alpha-amino acids; Hydrocarbon derivatives; Aspartic acid and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 252.087 277 4.623 731121503138943872 731117615581105570 1755 +6 C21H26FN3O5 [M + K]+ C21H26FKN3O5+ Alkaloids 0.859 Ornithine alkaloids 0.048 Carboline alkaloids 0.020 Benzenoids 0.998 Phenol ethers 0.924 Anisoles 0.848 Anisoles 0.848 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Aryl fluorides; Fluorobenzenes; Organofluorides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 458.149 277 4.624 731121532025115603 731117615660797354 1757 +1 C27H30O17 [M + H]+ C27H31O17+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.999 Flavonols 0.977 Phenylpropanoids and polyketides 0.995 Flavonoids 0.996 Flavonoid glycosides 0.994 Flavonoid O-glycosides 0.993 Flavonoid-3-O-glycosides 0.963 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Catechols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Benzenediols; Disaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 3'-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid-3-O-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 627.156 278 4.630 731121431089189514 731117615698546094 1758 +1 C11H9N3O2 [M + H]+ C11H10N3O2+ Alkaloids 0.921 Anthranilic acid alkaloids 0.307 Quinazoline alkaloids 0.301 Organoheterocyclic compounds 0.979 Diazines 0.607 Pyrimidines and pyrimidine derivatives 0.521 Pyrimidones 0.510 Pyrimidones 0.510 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Organic acids and derivatives; Organonitrogen compounds; Pyrimidones; Organooxygen compounds; Diazines; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 216.077 278 4.631 731121433387668117 731117615736294834 1759 +1 C20H25NO4 [M + H]+ C20H26NO4+ Alkaloids 1.000 Tyrosine alkaloids 1.000 Isoquinoline alkaloids 0.982 Organoheterocyclic compounds 0.993 Isoquinolines and derivatives 0.979 Benzylisoquinolines 0.992 Benzylisoquinolines 0.992 Organic compounds; Organoheterocyclic compounds; Benzylisoquinolines; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Isoquinolines and derivatives; Tetrahydroisoquinolines; Aralkylamines; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 344.186 278 4.631 731121438336946849 731117615774043574 1760 +1 C33H38O19 [M + H]+ C33H39O19+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.996 Flavones 0.998 Phenylpropanoids and polyketides 0.997 Flavonoids 0.946 Flavonoid glycosides 0.961 Flavonoid C-glycosides 0.972 Flavonoid 8-C-glycosides 0.898 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Monosaccharides; Flavones; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid 8-C-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 739.209 278 4.632 731122143596583219 731117615815986618 1761 +1 C27H30O17 [M + Na]+ C27H30NaO17+ Shikimates and Phenylpropanoids 1.000 Flavonoids 1.000 Flavonols 0.993 Phenylpropanoids and polyketides 0.997 Flavonoids 0.999 Flavonoid glycosides 0.997 Flavonoid O-glycosides 0.996 Flavonoid-3-O-glycosides 0.973 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Catechols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Benzenediols; Disaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 3'-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid-3-O-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 649.138 278 4.632 731121472122065682 731117615857929662 1762 +1 C27H41NO8 [M + H]+ C27H42NO8+ Alkaloids 0.686 Amino acid glycosides 0.472 Cyanogenic glycosides 0.435 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.986 Monosaccharides 0.958 Hexoses 0.838 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 508.291 278 4.634 731121470729556731 731117615987953090 1763 +1 C15H20N2O3 [M + H]+ C15H21N2O3+ Alkaloids 0.666 Ornithine alkaloids 0.495 Polyamines 0.848 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.991 Amino acids, peptides, and analogues 0.793 Amino acids and derivatives 0.787 Amino acids and derivatives 0.787 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Styrenes; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 277.155 278 4.638 731121473439077150 731117616029896134 1766 +1 C16H19NO7 [M + H]+ C16H20NO7+ Amino acids and Peptides 0.618 Phenylpropanoids (C6-C3) 0.903 Cinnamic acid amides 0.388 Phenylpropanoids and polyketides 0.950 Cinnamic acids and derivatives 0.982 Hydroxycinnamic acids and derivatives 0.944 Coumaric acids and derivatives 0.891 Coumaric acids and derivatives 0.891 Organic compounds; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 338.124 278 4.641 731121494129578847 731117616067644874 1767 +1 C23H21NO8 [M + H]+ C23H22NO8+ Polyketides 0.209 Polycyclic aromatic polyketides 0.161 Anthraquinones and anthrones 0.102 Benzenoids 0.991 Phenols 0.714 1-hydroxy-2-unsubstituted benzenoids 0.778 1-hydroxy-2-unsubstituted benzenoids 0.778 Organic compounds; Organoheterocyclic compounds; Ketones; Alcohols and polyols; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 440.135 279 4.644 731121548106077247 731117616105393614 1768 +1 C24H29NO13 [M + H]+ C24H30NO13+ Alkaloids 0.379 Tyrosine alkaloids 0.540 Terpenoid tetrahydroisoquinoline alkaloids 0.367 Organic acids and derivatives 0.906 Carboxylic acids and derivatives 0.843 Amino acids, peptides, and analogues 0.571 Amino acids and derivatives 0.573 Alpha amino acids and derivatives 0.513 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 540.172 279 4.645 731121490073686868 731117616143142354 1769 +1 C21H37NO14 [M + H]+ C21H38NO14+ Amino acids and Peptides 0.889 Amino acid glycosides 0.980 Cyanogenic glycosides 0.991 Lipids and lipid-like molecules 0.735 Saccharolipids 0.849 Saccharolipids 0.849 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Nitriles; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 528.229 279 4.645 731121531681182659 731117616185085398 1770 +1 C15H15NO5 [M + H]+ C15H16NO5+ Alkaloids 0.305 Anthranilic acid alkaloids 0.110 Anthranillic acid derivatives 0.036 Benzenoids 0.977 Benzene and substituted derivatives 0.881 Benzoic acids and derivatives 0.644 Hydroxybenzoic acid derivatives 0.475 Salicylic acid and derivatives 0.516 Organic compounds; Organoheterocyclic compounds; Phenols; Catechols; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Salicylic acid and derivatives; Carboxylic acid derivatives; Benzenediols; Secondary carboxylic acid amides; Benzene and substituted derivatives; Benzenoids; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 290.103 279 4.646 731121537121195014 731117616222834138 1771 +1 C25H28N4O8 [M + H]+ C25H29N4O8+ Amino acids and Peptides 0.997 Small peptides 0.938 Tripeptides 0.984 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.998 Peptides 0.997 Oligopeptides 0.986 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenols; Phenethylamines; Amphetamines and derivatives; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; N-acyl-alpha amino acids; Benzenoids; Amines; Primary amines; Phenylpropanoic acids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Tyrosine and derivatives; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Oligopeptides; Chemical entities 513.199 279 4.648 731121566279996559 731117616260582878 1772 +1 C20H23N5O6S [M + H]+ C20H24N5O6S+ Carbohydrates 0.966 Nucleosides 0.961 Purine nucleosides 0.938 Nucleosides, nucleotides, and analogues 0.882 5'-deoxyribonucleosides 0.674 5'-deoxyribonucleosides 0.674 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Carbohydrates and carbohydrate conjugates; Pyrimidines and pyrimidine derivatives; Imidazoles; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Purines and purine derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Nucleosides, nucleotides, and analogues; Organooxygen compounds; Azoles; Thioethers; Diazines; Monosaccharides; Secondary alcohols; Imidazopyrimidines; Carbonyl compounds; Glycosyl compounds; Glycosylamines; Benzene and substituted derivatives; Substituted imidazoles; N-substituted imidazoles; Phenol ethers; Benzenoids; Tetrahydrofurans; Sulfenyl compounds; Alkylarylthioethers; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; 5'-deoxyribonucleosides; Organopnictogen compounds; Organic oxygen compounds; Aryl thioethers; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 462.143 279 4.650 731121483354411827 731117616298331618 1773 +1 C33H40O19 [M + H]+ C33H41O19+ Shikimates and Phenylpropanoids 0.999 Flavonoids 0.998 Flavones 0.989 Phenylpropanoids and polyketides 0.995 Flavonoids 0.978 Flavonoid glycosides 0.978 Flavonoid O-glycosides 0.529 Flavonoid O-glycosides 0.529 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Disaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 1-benzopyrans; Flavonoid 8-C-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 741.224 279 4.655 731121522592125847 731117616344468966 1774 +1 C21H20O11 [M + H]+ C21H21O11+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.998 Flavones 0.996 Phenylpropanoids and polyketides 0.995 Flavonoids 0.993 Flavonoid glycosides 0.989 Flavonoid C-glycosides 0.981 Flavonoid C-glycosides 0.981 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Catechols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Benzenediols; Hexoses; Monosaccharides; Flavones; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 3'-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 449.108 279 4.656 731121489431958345 731117616428355054 1776 +1 C9H15NO5 [M + H]+ C9H16NO5+ Amino acids and Peptides 0.760 Small peptides 0.808 Dipeptides 0.169 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.987 Amino acids and derivatives 0.986 N-acyl-alpha amino acids 0.821 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Branched fatty acids; Hydroxy fatty acids; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; N-acyl-alpha amino acids; Methyl-branched fatty acids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Leucine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 218.103 279 4.658 731121551130170453 731117616470298098 1777 +1 C13H10O5 [M + H]+ C13H11O5+ Shikimates and Phenylpropanoids 0.887 Coumarins 0.902 Simple coumarins 0.733 Phenylpropanoids and polyketides 0.837 Coumarins and derivatives 0.834 Coumarins and derivatives 0.834 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Coumarins and derivatives; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Pyranones and derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 247.060 279 4.658 731121495354315626 731117616508046838 1778 +3 C21H20O12 [M - H2O + H]+ C21H19O11+ Shikimates and Phenylpropanoids 0.618 Flavonoids 0.320 Flavones 0.302 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.883 Glycosyl compounds 0.758 Phenolic glycosides 0.683 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Pyranones and derivatives; Monocarboxylic acids and derivatives; Dialkyl ethers; Hexoses; Monosaccharides; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; C-glycosyl compounds; Polyols; Benzenoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 447.093 280 4.660 731121594159535394 731117616545795578 1779 +1 C25H28FN9O8 [M + H]+ C25H29FN9O8+ Carbohydrates 0.993 Nucleosides 0.991 Purine nucleosides 0.828 Nucleosides, nucleotides, and analogues 0.967 Purine nucleosides 0.704 Purine nucleosides 0.704 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Amino acids, peptides, and analogues; Pyrimidines and pyrimidine derivatives; Imidazoles; Alcohols and polyols; Purines and purine derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Nucleosides, nucleotides, and analogues; Organooxygen compounds; Amino acids and derivatives; Azoles; Purine nucleosides; Alkyl fluorides; Aryl fluorides; Carboxylic acid derivatives; Aminopyrimidines and derivatives; Diazines; Organofluorides; Secondary alcohols; Imidazopyrimidines; Carbonyl compounds; Oxolanes; Glycosyl compounds; Glycosylamines; Benzene and substituted derivatives; Substituted imidazoles; N-substituted imidazoles; Benzenoids; Amines; Primary amines; Aryl halides; Alkyl halides; 6-aminopurines; Imidolactams; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; 5'-deoxyribonucleosides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 602.209 280 4.661 731121530326422445 731117616583544318 1780 +1 C14H22N6O6 [M + H]+ C14H23N6O6+ Carbohydrates 0.986 Nucleosides 0.967 Purine nucleosides 0.897 Nucleosides, nucleotides, and analogues 0.709 Purine nucleosides 0.504 Purine nucleosides 0.504 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrimidines and pyrimidine derivatives; Imidazoles; Alcohols and polyols; Purines and purine derivatives; Organonitrogen compounds; Primary alcohols; Nucleosides, nucleotides, and analogues; Pyrimidones; Organooxygen compounds; Azoles; Purine nucleosides; Aminopyrimidines and derivatives; Diazines; Monosaccharides; Secondary alcohols; Imidazopyrimidines; Glycosyl compounds; Glycosylamines; Polyols; Substituted imidazoles; N-substituted imidazoles; Amines; Primary amines; 6-aminopurines; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 371.168 280 4.661 731121532490683366 731117616625487362 1781 +1 C18H35NO8 [M + H]+ C18H36NO8+ Fatty acids 0.527 Amino acid glycosides 0.379 Cyanogenic glycosides 0.556 Organic oxygen compounds 0.997 Organooxygen compounds 0.993 Carbohydrates and carbohydrate conjugates 0.858 Glycosyl compounds 0.740 O-glycosyl compounds 0.720 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Monoalkylamines; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Amines; Primary amines; Fatty Acyls; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 394.244 280 4.661 731121540988343324 731117616667430406 1782 +2 C11H15N7O5 [M + H]+ C11H16N7O5+ Amino acids and Peptides 0.720 Small peptides 0.526 Purine alkaloids 0.166 Organic acids and derivatives 0.964 Carboxylic acids and derivatives 0.913 Amino acids, peptides, and analogues 0.747 Amino acids and derivatives 0.740 Alpha amino acids and derivatives 0.652 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Tetrazoles; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Azoles; Carboxylic acid derivatives; Carbonyl compounds; Amines; Primary amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 326.121 280 4.662 731121563725665401 731117616709373450 1783 +1 C21H20O12 [M + H]+ C21H21O12+ Shikimates and Phenylpropanoids 0.999 Flavonoids 0.996 Flavonols 0.942 Phenylpropanoids and polyketides 0.988 Flavonoids 0.983 Flavonoid glycosides 0.970 Flavonoid O-glycosides 0.964 Flavonoid-3-O-glycosides 0.551 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Hexoses; Monosaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 3'-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid-3-O-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 465.103 280 4.664 731121653152421332 731117616751316494 1784 +1 C25H31NO11 [M + H]+ C25H32NO11+ Alkaloids 0.451 Tyrosine alkaloids 0.742 Cyanogenic glycosides 0.536 Phenylpropanoids and polyketides 0.691 Cinnamic acids and derivatives 0.909 Hydroxycinnamic acids and derivatives 0.920 Coumaric acids and derivatives 0.861 Coumaric acids and derivatives 0.861 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Cyclic alcohols and derivatives; Hydroxycinnamic acids and derivatives; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 522.198 280 4.664 731121565822817412 731117616789065234 1785 +1 C26H28O16 [M + H]+ C26H29O16+ Shikimates and Phenylpropanoids 1.000 Flavonoids 1.000 Flavonols 0.942 Phenylpropanoids and polyketides 0.997 Flavonoids 0.996 Flavonoid glycosides 0.994 Flavonoid O-glycosides 0.994 Flavonoid-3-O-glycosides 0.979 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Catechols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Benzenediols; Disaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 3'-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid-3-O-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 597.146 280 4.664 731121567802528935 731117616826813974 1786 +1 C15H10O7 [M + H]+ C15H11O7+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.998 Flavonols 0.968 Phenylpropanoids and polyketides 0.992 Flavonoids 0.989 Flavones 0.974 Flavonols 0.916 Flavonols 0.916 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonols; Flavones; Benzene and substituted derivatives; Polyols; Benzenoids; 3-hydroxyflavonoids; 3'-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 303.051 280 4.666 731122051942652167 731117616864562714 1787 +1 C30H32O19 [M + Na]+ C30H32NaO19+ Shikimates and Phenylpropanoids 0.986 Flavonoids 0.725 Anthocyanidins 0.289 Phenylpropanoids and polyketides 0.881 Flavonoids 0.460 Flavonoid glycosides 0.568 Flavonoid glycosides 0.568 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Benzopyrans; Alcohols and polyols; 1,3-dicarbonyl compounds; Phenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Flavonoid glycosides; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Hydroxyflavonoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 719.143 280 4.669 731121625973331344 731117616902311454 1788 +1 C26H28O16 [M + Na]+ C26H28NaO16+ Shikimates and Phenylpropanoids 1.000 Flavonoids 1.000 Flavonols 0.953 Phenylpropanoids and polyketides 0.998 Flavonoids 0.995 Flavonoid glycosides 0.992 Flavonoid O-glycosides 0.992 Flavonoid-3-O-glycosides 0.977 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Catechols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Benzenediols; Disaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 3'-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid-3-O-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 619.128 280 4.669 731121619677681029 731117616940060194 1789 +1 C27H39NO13 [M + H]+ C27H40NO13+ Terpenoids 0.254 Monoterpenoids 0.394 Terpenoid tetrahydroisoquinoline alkaloids 0.399 Phenylpropanoids and polyketides 0.476 Cinnamic acids and derivatives 0.596 Cinnamic acids and derivatives 0.596 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Styrenes; Aromatic monoterpenoids; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Monoterpenoids; Bicyclic monoterpenoids; Iridoids and derivatives; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Methyl esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 586.251 280 4.670 731121638208116135 731117616977808934 1790 +1 C27H37NO16 [M + H]+ C27H38NO16+ Carbohydrates 0.417 Monoterpenoids 0.205 Cyanogenic glycosides 0.301 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.992 Glycosyl compounds 0.936 Phenolic glycosides 0.558 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Benzoic acids and derivatives; Methoxyphenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Benzoic acid esters; Monosaccharides; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Methoxybenzoic acids and derivatives; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; p-Hydroxybenzoic acid esters; p-Hydroxybenzoic acid alkyl esters; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 632.220 280 4.671 731121640766641586 731117617015557674 1791 +1 C15H18O5 [M + H]+ C15H19O5+ Terpenoids 0.988 Sesquiterpenoids 0.951 Pseudoguaiane sesquiterpenoids 0.177 Lipids and lipid-like molecules 0.743 Prenol lipids 0.676 Terpene lactones 0.664 Sesquiterpene lactones 0.638 Sesquiterpene lactones 0.638 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Ketones; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Gamma butyrolactones; Terpene lactones; Sesquiterpene lactones; Sesquiterpenoids; Carbonyl compounds; Tetrahydrofurans; Pseudoguaianes; Cyclic ketones; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 279.123 280 4.673 731121548470981706 731117617145581102 1792 +1 C17H25NO5 [M + H]+ C17H26NO5+ Alkaloids 0.457 Tyrosine alkaloids 0.506 Phenylethylamines 0.064 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbonyl compounds 0.723 Ketones 0.536 Ketones 0.536 Organic compounds; Ketones; Alcohols and polyols; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Secondary alcohols; Carbonyl compounds; Amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 324.181 280 4.674 731121571610956989 731117617183329842 1793 +1 C15H18O5 [M - H2O + H]+ C15H17O4+ Terpenoids 0.950 Sesquiterpenoids 0.868 Eremophilane sesquiterpenoids 0.200 Lipids and lipid-like molecules 0.656 Prenol lipids 0.498 Terpene lactones 0.507 Terpene lactones 0.507 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Ketones; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Gamma butyrolactones; Terpene lactones; Carbonyl compounds; Cyclic ketones; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 261.112 280 4.674 731121642079458761 731117617263021626 1795 +2 C17H22O9 [M - H4O2 + H]+ C17H19O7+ Terpenoids 0.675 Sesquiterpenoids 0.706 Elemane sesquiterpenoids 0.204 Lipids and lipid-like molecules 0.776 Fatty Acyls 0.482 Fatty acid esters 0.580 Fatty acid esters 0.580 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Cyclic alcohols and derivatives; Monosaccharides; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Polyols; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 335.113 280 4.675 731121655010498020 731117617300770366 1796 +1 C30H32O19 [M + H]+ C30H33O19+ Shikimates and Phenylpropanoids 0.999 Flavonoids 0.998 Flavonols 0.696 Phenylpropanoids and polyketides 0.987 Flavonoids 0.989 Flavonoid glycosides 0.991 Flavonoid O-glycosides 0.990 Flavonoid-3-O-glycosides 0.892 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; 1,3-dicarbonyl compounds; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Flavonoids; Dicarboxylic acids and derivatives; Pyranones and derivatives; Carboxylic acid derivatives; Flavonoid glycosides; Carboxylic acids; Carboxylic acid esters; Disaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 1-benzopyrans; Flavonoid-3-O-glycosides; Flavonoid-7-O-glycosides; Vinylogous acids; Saccharolipids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 697.161 281 4.675 731121569257952434 731117617342713410 1797 +2 C17H22O9 [M + H3N + H]+ C17H26NO9+ Terpenoids 0.688 Sesquiterpenoids 0.368 Macrolide lactones 0.049 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.954 Sugar acids and derivatives 0.908 O-glucuronides 0.751 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Pyrans; Alcohols and polyols; Sugar acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Glucuronides; Hydroxy acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Beta hydroxy acids and derivatives; Carbonyl compounds; Oxanes; Glucuronic acid derivatives; Polyols; O-glucuronides; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 388.161 281 4.678 731121665907299872 731117617380462150 1798 +1 C22H38O12 [M + Na]+ C22H38NaO12+ Fatty acids 0.831 Fatty acyl glycosides 0.972 Fatty acyl glycosides of mono- and disaccharides 0.913 Lipids and lipid-like molecules 0.998 Saccharolipids 0.987 Saccharolipids 0.987 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Short-chain hydroxy acids and derivatives; Organooxygen compounds; Fatty acid esters; Branched fatty acids; Hydroxy fatty acids; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Fatty acyl glycosides; Carbonyl compounds; Heterocyclic fatty acids; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Polyols; Methyl-branched fatty acids; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 517.226 281 4.678 731121602514589022 731117617455959630 1800 +1 C23H37N5O8 [M + H]+ C23H38N5O8+ Amino acids and Peptides 0.806 Amino acid glycosides 0.909 Cyanogenic glycosides 0.959 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.823 Glycosyl compounds 0.561 O-glycosyl compounds 0.606 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Nitriles; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 512.271 281 4.678 731121685163349616 731117617418210890 1799 +3 C18H35NO10 [M + H]+ C18H36NO10+ Amino acids and Peptides 0.842 Amino acid glycosides 0.959 Cyanogenic glycosides 0.984 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.945 Glycosyl compounds 0.791 Cyanogenic glycosides 0.605 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 426.234 281 4.679 731121566565209246 731117617497902674 1801 +1 C15H23Cl2N3O6 [M + Na]+ C15H23Cl2N3NaO6+ Carbohydrates 0.625 Oligopeptides 0.162 Pyrimidine nucleosides 0.139 Benzenoids 0.850 Benzene and substituted derivatives 0.831 Halobenzenes 0.858 Chlorobenzenes 0.897 Dichlorobenzenes 0.589 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Dioxolanes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl chlorides; Carboxylic acid derivatives; Chlorobenzenes; Organochlorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Dichlorobenzenes; Aryl halides; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 434.088 281 4.679 731123222820366474 731117617535651414 1802 +2 C30H32O20 [M - H2O + H]+ C30H31O19+ Shikimates and Phenylpropanoids 0.991 Flavonoids 0.967 Flavonols 0.923 Phenylpropanoids and polyketides 0.909 Flavonoids 0.912 Flavonoid glycosides 0.930 Flavonoid O-glycosides 0.917 Flavonoid-3-O-glycosides 0.704 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Pyrans; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Flavonoids; Dicarboxylic acids and derivatives; Pyranones and derivatives; Carboxylic acid derivatives; Flavonoid glycosides; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; O-methylated flavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 1-benzopyrans; Flavonoid-3-O-glycosides; Vinylogous acids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 695.146 281 4.680 731122575660227747 731117617577594458 1803 +1 C30H32O20 [M + H]+ C30H33O20+ Shikimates and Phenylpropanoids 0.991 Flavonoids 0.972 Flavonols 0.730 Phenylpropanoids and polyketides 0.931 Flavonoids 0.914 Flavonoid glycosides 0.938 Flavonoid O-glycosides 0.932 Flavonoid-3-O-glycosides 0.779 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Pyrans; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Flavonoids; Dicarboxylic acids and derivatives; Pyranones and derivatives; Carboxylic acid derivatives; Flavonoid glycosides; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; O-methylated flavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 1-benzopyrans; Flavonoid-3-O-glycosides; Vinylogous acids; Saccharolipids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 713.156 281 4.682 731121922674202725 731117617619537502 1804 +1 C16H31NO10 [M + H]+ C16H32NO10+ Amino acids and Peptides 0.958 Amino acid glycosides 0.985 Cyanogenic glycosides 0.990 Lipids and lipid-like molecules 0.910 Saccharolipids 0.773 Saccharolipids 0.773 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty acid esters; Branched fatty acids; Hydroxy fatty acids; Nitriles; Carboxylic acid derivatives; Carboxylic acids; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 398.203 281 4.682 731121606763418997 731117617699229282 1805 +1 C16H28O10 [M - H2O + H]+ C16H27O9+ Fatty acids 0.941 Fatty acyl glycosides 0.993 Fatty acyl glycosides of mono- and disaccharides 0.892 Lipids and lipid-like molecules 0.997 Saccharolipids 0.992 Saccharolipids 0.992 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Short-chain hydroxy acids and derivatives; Organooxygen compounds; Fatty acid esters; Branched fatty acids; Hydroxy fatty acids; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Heterocyclic fatty acids; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Methyl-branched fatty acids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 363.165 281 4.682 731123224791689365 731117617736978022 1807 +1 C12H18O9 [M + H]+ C12H19O9+ Carbohydrates 0.920 Saccharides 0.956 Disaccharides 0.735 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.987 Monosaccharides 0.748 Hexoses 0.541 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Monocarboxylic acids and derivatives; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 307.103 281 4.683 731121579160704223 731117617774726762 1808 +1 C13H14N2O6 [M + H]+ C13H15N2O6+ Amino acids and Peptides 0.719 Small peptides 0.881 Dipeptides 0.644 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.980 Amino acids and derivatives 0.979 N-acyl-alpha amino acids and derivatives 0.858 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Anilides; Organooxygen compounds; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-arylamides; Organic oxides; Hydrocarbon derivatives; Aspartic acid and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 295.093 281 4.683 731121583711524085 731117617816669806 1809 +1 C12H13NO5 [M - H2O + H]+ C12H12NO4+ Amino acids and Peptides 0.965 Small peptides 0.807 Dipeptides 0.413 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.859 Amino acids and derivatives 0.856 N-acyl-alpha amino acids and derivatives 0.740 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 234.076 281 4.684 731121924695857282 731117617854418546 1810 +1 C12H13NO5 [M + Na]+ C12H13NNaO5+ Amino acids and Peptides 0.783 Small peptides 0.451 Dipeptides 0.125 Organic acids and derivatives 0.989 Carboxylic acids and derivatives 0.973 Amino acids, peptides, and analogues 0.867 Amino acids and derivatives 0.866 N-acyl-alpha amino acids and derivatives 0.569 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Hippuric acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Methyl esters; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 274.069 281 4.684 731121929670301837 731117617900555894 1811 +1 C16H28O10 [M + Na]+ C16H28NaO10+ Fatty acids 0.955 Fatty acyl glycosides 0.994 Fatty acyl glycosides of mono- and disaccharides 0.882 Lipids and lipid-like molecules 0.997 Saccharolipids 0.981 Saccharolipids 0.981 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Short-chain hydroxy acids and derivatives; Organooxygen compounds; Fatty acid esters; Branched fatty acids; Hydroxy fatty acids; Dicarboxylic acids and derivatives; Hydroxy acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Heterocyclic fatty acids; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Methyl-branched fatty acids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 403.158 281 4.684 731121932031695000 731117617938304634 1812 +1 C12H13NO5 [M + H]+ C12H14NO5+ Amino acids and Peptides 0.937 Small peptides 0.744 Dipeptides 0.173 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.921 Amino acids and derivatives 0.918 N-acyl-alpha amino acids and derivatives 0.676 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenylacetamides; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 252.087 281 4.685 731125000693566688 731117617980247678 1813 +1 C26H28O14 [M + H]+ C26H29O14+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.998 Flavones 0.999 Phenylpropanoids and polyketides 0.999 Flavonoids 0.960 Flavonoid glycosides 0.969 Flavonoid C-glycosides 0.976 Flavonoid 8-C-glycosides 0.919 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Monosaccharides; Flavones; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid 8-C-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 565.156 281 4.690 731121712849950543 731117618022190722 1814 +1 C27H37NO12 [M + H]+ C27H38NO12+ Alkaloids 0.994 Tyrosine alkaloids 0.973 Terpenoid tetrahydroisoquinoline alkaloids 0.991 Lipids and lipid-like molecules 0.455 Prenol lipids 0.462 Terpene glycosides 0.809 Terpene glycosides 0.809 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Aromatic monoterpenoids; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Monoterpenoids; Iridoids and derivatives; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Tetrahydroisoquinolines; Vinylogous esters; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 568.239 282 4.692 731121664380573204 731117618059939462 1815 +1 C15H22O4 [M + H]+ C15H23O4+ Terpenoids 0.990 Sesquiterpenoids 0.968 Guaiane sesquiterpenoids 0.282 Lipids and lipid-like molecules 0.825 Prenol lipids 0.794 Sesquiterpenoids 0.747 Sesquiterpenoids 0.747 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Monocarboxylic acids and derivatives; Cyclic alcohols and derivatives; Sesquiterpenoids; Secondary alcohols; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 267.159 282 4.693 731121594557994290 731117618097688202 1816 +1 C32H43NO13 [M + H]+ C32H44NO13+ Amino acids and Peptides 0.976 Amino acid glycosides 0.993 Cyanogenic glycosides 0.994 Phenylpropanoids and polyketides 0.936 Cinnamic acids and derivatives 0.942 Hydroxycinnamic acids and derivatives 0.929 Coumaric acids and derivatives 0.819 Coumaric acids and derivatives 0.819 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty acid esters; Nitriles; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 650.282 282 4.697 731121669900277305 731117618139631246 1817 +1 C21H41N5O7 [M + H]+ C21H42N5O7+ Amino acids and Peptides 0.490 Oligopeptides 0.645 Cyclic peptides 0.243 Organic acids and derivatives 0.832 Carboxylic acids and derivatives 0.642 Carboxylic acid derivatives 0.653 Carboxylic acid amides 0.725 Hydroxamic acids 0.863 Organic compounds; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hydroxamic acids; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; Dialkyl ethers; Primary carboxylic acid amides; Carbonyl compounds; Amines; Primary amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 476.307 282 4.698 731121600287413587 731117618177379986 1818 +1 C33H38O19 [M + H]+ C33H39O19+ Shikimates and Phenylpropanoids 0.997 Flavonoids 0.995 Flavones 0.996 Phenylpropanoids and polyketides 0.983 Flavonoids 0.948 Flavonoid glycosides 0.960 Flavonoid C-glycosides 0.974 Flavonoid 8-C-glycosides 0.816 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Flavones; Acetals; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid 8-C-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 739.209 282 4.699 731122195756947869 731117618257071766 1819 +1 C21H33NO12 [M + H]+ C21H34NO12+ Amino acids and Peptides 0.991 Amino acid glycosides 0.999 Cyanogenic glycosides 0.999 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.998 Glycosyl compounds 0.990 Cyanogenic glycosides 0.969 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Cyanogenic glycosides; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 492.208 282 4.700 731121673075365447 731117618299014810 1821 +1 C27H30O15 [M + Na]+ C27H30NaO15+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.999 Flavones 0.997 Phenylpropanoids and polyketides 0.998 Flavonoids 0.993 Flavonoid glycosides 0.991 Flavonoid O-glycosides 0.557 Flavonoid O-glycosides 0.557 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Disaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 617.148 282 4.702 731121794479495236 731117618412261030 1824 +1 C11H12O14 [M + H]+ C11H13O14+ Carbohydrates 0.986 Saccharides 0.991 Monosaccharides 0.885 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.884 Monosaccharides 0.659 Monosaccharides 0.659 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Monocarboxylic acids and derivatives; Carboxylic acids; Monosaccharides; Secondary alcohols; Carbonyl compounds; Oxanes; Polyols; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 369.030 282 4.703 731122060842965266 731117618529701554 1827 +1 C20H27NO11S [M + K]+ C20H27KNO11S+ Amino acids and Peptides 0.995 Amino acid glycosides 0.997 Cyanogenic glycosides 0.913 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.972 Monosaccharides 0.937 Hexoses 0.855 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Thioacetals; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; Monothioacetals; O-glycosyl compounds; Polyols; Sulfenyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 528.093 282 4.703 731122120796346653 731117618567450294 1828 +3 C17H13NO5S [M + Na]+ C17H13NNaO5S+ Alkaloids 0.766 Anthranilic acid alkaloids 0.095 Simple coumarins 0.059 Organoheterocyclic compounds 0.999 Benzothiazoles 0.893 Benzothiazoles 0.893 Organic compounds; Organoheterocyclic compounds; Thiazoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzothiazoles; Organooxygen compounds; Azoles; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 366.040 282 4.703 731122268377127452 731117618491952814 1826 +1 C12H20O10 [M + H]+ C12H21O10+ Carbohydrates 0.998 Saccharides 0.999 Disaccharides 0.996 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 1.000 Disaccharides 0.810 Disaccharides 0.810 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 325.113 282 4.703 731122507364375632 731117618454204074 1825 +1 C24H39N5O12 [M + Na]+ C24H39N5NaO12+ Amino acids and Peptides 0.441 Amino acid glycosides 0.819 Cyanogenic glycosides 0.892 Lipids and lipid-like molecules 0.702 Saccharolipids 0.537 Saccharolipids 0.537 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 612.251 282 4.704 731121637818045851 731117618609393338 1829 +1 C18H29N9O13 [M + K]+ C18H29KN9O13+ Carbohydrates 0.998 Aminosugars and aminoglycosides 0.761 Aminoglycosides 0.608 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.999 Glycosyl compounds 0.985 Glycosylamines 0.852 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; Glycosylamines; O-glycosyl compounds; Polyols; Amines; Primary amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 618.151 282 4.704 731122765859332571 731117618693279426 1831 +1 C27H30O15 [M + H]+ C27H31O15+ Shikimates and Phenylpropanoids 1.000 Flavonoids 1.000 Flavones 0.999 Phenylpropanoids and polyketides 0.999 Flavonoids 0.998 Flavonoid glycosides 0.996 Flavonoid O-glycosides 0.632 Flavonoid-7-O-glycosides 0.557 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Disaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid-7-O-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 595.167 282 4.704 731121713231632227 731117618735222470 1832 +1 C28H38O13 [M + H3N + H]+ C28H42NO13+ Shikimates and Phenylpropanoids 1.000 Lignans 0.999 Arylnaphthalene and aryltetralin lignans 1.000 Lignans, neolignans and related compounds 0.986 Lignan glycosides 0.987 Lignan glycosides 0.987 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Tetralins; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Primary alcohols; Organooxygen compounds; Lignans, neolignans and related compounds; Hexoses; Lignan glycosides; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Aryltetralin lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 600.266 282 4.705 731121655199241714 731117618793942730 1833 +1 C25H31NO10 [M + H]+ C25H32NO10+ Amino acids and Peptides 0.386 Tyrosine alkaloids 0.570 Cyanogenic glycosides 0.555 Phenylpropanoids and polyketides 0.673 Cinnamic acids and derivatives 0.847 Hydroxycinnamic acids and derivatives 0.791 Coumaric acids and derivatives 0.690 Coumaric acids and derivatives 0.690 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 506.203 282 4.706 731122499386809357 731117618835885774 1834 +1 C20H23NO4 [M]+ C20H24NO4+ Alkaloids 1.000 Tyrosine alkaloids 1.000 Aporphine alkaloids 0.949 Alkaloids and derivatives 0.968 Aporphines 0.993 Aporphines 0.993 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Phenanthrenes and derivatives; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Aporphines; Quinolines and derivatives; Benzoquinolines; Trialkylamines; Phenol ethers; Naphthols and derivatives; Benzenoids; Amines; Tertiary amines; Tetrahydroisoquinolines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 342.171 282 4.706 731121714015967086 731117618890411730 1835 +1 C14H16O4 [M + H]+ C14H17O4+ Shikimates and Phenylpropanoids 0.695 Coumarins 0.491 Isocoumarins 0.425 Benzenoids 0.993 Phenol ethers 0.878 Anisoles 0.899 Anisoles 0.899 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 249.112 282 4.706 731121662950315529 731117618936549078 1836 +1 C16H24N4O3 [M + Na]+ C16H24N4NaO3+ Alkaloids 0.879 Anthranilic acid alkaloids 0.207 Imidazole alkaloids 0.095 Benzenoids 0.687 Benzenoids 0.687 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 343.173 282 4.708 731121686862042751 731117618974297818 1837 +1 C27H30O16 [M + H]+ C27H31O16+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.999 Flavonols 0.824 Phenylpropanoids and polyketides 0.996 Flavonoids 0.995 Flavonoid glycosides 0.994 Flavonoid O-glycosides 0.992 Flavonoid-3-O-glycosides 0.963 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Disaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid-3-O-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 611.162 283 4.710 731121689869358741 731117619012046558 1838 +3 C21H34N4O4S [M + H]+ C21H35N4O4S+ Amino acids and Peptides 0.970 Small peptides 0.884 Tripeptides 0.553 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.994 Amino acids, peptides, and analogues 0.988 Peptides 0.826 Peptides 0.826 Organic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Thioethers; Secondary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; Amines; Sulfenyl compounds; Dialkylthioethers; Fatty Acyls; Organic oxides; Methionine and derivatives; Hydrocarbon derivatives; Leucine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 439.238 283 4.710 731121667568244270 731117619053989602 1839 +1 C20H21NO4 [M + H]+ C20H22NO4+ Alkaloids 0.978 Tyrosine alkaloids 0.995 Isoquinoline alkaloids 0.825 Benzenoids 0.998 Phenanthrenes and derivatives 0.535 Phenanthrenes and derivatives 0.535 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Phenanthrenes and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Quaternary ammonium salts; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Phenol ethers; Benzenoids; Amines; Isoquinolines and derivatives; Tetrahydroisoquinolines; Organic cations; Organic salts; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 340.155 283 4.711 731121692050396832 731117619091738342 1840 +2 C18H20N4O3 [M + H]+ C18H21N4O3+ Alkaloids 0.863 Tyrosine alkaloids 0.170 Benzodiazepine alkaloids 0.134 Benzenoids 0.976 Benzene and substituted derivatives 0.784 Benzene and substituted derivatives 0.784 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 341.161 283 4.711 731121675436758608 731117619129487082 1841 +1 C14H18O8 [M + Na]+ C14H18NaO8+ Shikimates and Phenylpropanoids 0.968 Phenolic acids (C6-C1) 0.853 Simple phenolic acids 0.920 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 1.000 Glycosyl compounds 0.992 Phenolic glycosides 0.980 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; Phenoxy compounds; Chemical entities 337.090 283 4.711 731121681292007002 731117619167235822 1842 +2 C22H21N3O [M + H]+ C22H22N3O+ Alkaloids 0.930 Anthranilic acid alkaloids 0.510 Acridone alkaloids 0.129 Benzenoids 0.996 Benzene and substituted derivatives 0.576 Benzene and substituted derivatives 0.576 Organic compounds; Organoheterocyclic compounds; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 344.176 283 4.712 731121693006698174 731117619209178866 1843 +1 C21H30O12 [M + Na]+ C21H30NaO12+ Shikimates and Phenylpropanoids 0.920 Phenylpropanoids (C6-C3) 0.654 Cinnamic acids and derivatives 0.605 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.998 Glycosyl compounds 0.983 Phenolic glycosides 0.883 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Ethers; Primary alcohols; Organooxygen compounds; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 497.163 283 4.714 731121683024254565 731117619242733302 1844 +1 C20H23NO6 [M + H]+ C20H24NO6+ Alkaloids 0.967 Tyrosine alkaloids 0.848 Isoquinoline alkaloids 0.225 Benzenoids 0.979 Phenols 0.829 1-hydroxy-2-unsubstituted benzenoids 0.884 1-hydroxy-2-unsubstituted benzenoids 0.884 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Phenols; Ethers; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzenoids; Amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 374.161 283 4.716 731121688090973834 731117619284676346 1845 +2 C19H34O11 [M - H2O + H]+ C19H33O10+ Fatty acids 0.978 Fatty acyl glycosides 0.998 Fatty acyl glycosides of mono- and disaccharides 0.946 Lipids and lipid-like molecules 0.998 Saccharolipids 0.998 Saccharolipids 0.998 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Short-chain hydroxy acids and derivatives; Organooxygen compounds; Fatty acid esters; Branched fatty acids; Hydroxy fatty acids; Dicarboxylic acids and derivatives; Hydroxy acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Heterocyclic fatty acids; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Methyl-branched fatty acids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 421.207 283 4.717 731121702661986005 731117619322425086 1846 +1 C27H35NO17 [M + H]+ C27H36NO17+ Carbohydrates 0.451 Amino acid glycosides 0.673 Cyanogenic glycosides 0.762 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.993 Disaccharides 0.697 Disaccharides 0.697 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Benzoic acid esters; Monosaccharides; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Methoxybenzoic acids and derivatives; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 646.199 283 4.717 731121696316004041 731117619360173826 1847 +1 C19H34O11 [M + H]+ C19H35O11+ Fatty acids 0.963 Fatty acyl glycosides 0.996 Fatty acyl glycosides of mono- and disaccharides 0.930 Lipids and lipid-like molecules 0.997 Saccharolipids 0.995 Saccharolipids 0.995 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Short-chain hydroxy acids and derivatives; Organooxygen compounds; Fatty acid esters; Branched fatty acids; Hydroxy fatty acids; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Disaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Heterocyclic fatty acids; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Methyl-branched fatty acids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 439.218 283 4.717 731121692369163947 731117619397922566 1848 +1 C19H31NO10 [M + H]+ C19H32NO10+ Amino acids and Peptides 0.959 Amino acid glycosides 0.993 Cyanogenic glycosides 0.993 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.997 Glycosyl compounds 0.979 Cyanogenic glycosides 0.774 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Cyanogenic glycosides; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 434.203 283 4.718 731121704243238635 731117619439865610 1849 +1 C21H38O9 [M + Na]+ C21H38NaO9+ Terpenoids 0.962 Sesquiterpenoids 0.590 Guaiane sesquiterpenoids 0.174 Lipids and lipid-like molecules 0.888 Prenol lipids 0.847 Terpene glycosides 0.705 Terpene glycosides 0.705 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 457.241 283 4.718 731121705954514700 731117619477614350 1850 +1 C22H26N2O4 [M + H]+ C22H27N2O4+ Alkaloids 0.989 Ornithine alkaloids 0.984 Polyamines 0.998 Phenylpropanoids and polyketides 0.824 Cinnamic acids and derivatives 0.718 Hydroxycinnamic acids and derivatives 0.678 Hydroxycinnamic acids and derivatives 0.678 Organic compounds; Styrenes; Phenols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Dialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Secondary amines; Cinnamic acid amides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 383.197 283 4.719 731121711176423213 731117619515363090 1851 +1 C28H38N2O9 [M + H]+ C28H39N2O9+ Alkaloids 0.979 Tyrosine alkaloids 0.983 Terpenoid tetrahydroisoquinoline alkaloids 0.916 Lipids and lipid-like molecules 0.482 Prenol lipids 0.356 Terpene glycosides 0.679 Terpene glycosides 0.679 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Dialkylamines; Polyols; Benzenoids; Amines; Secondary amines; Tetrahydroisoquinolines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 547.266 283 4.722 731121734937155505 731117619557306134 1852 +1 C20H41NO5 [M + H]+ C20H42NO5+ Fatty acids 0.999 Spingolipids 0.540 Sphingoid bases 0.740 Lipids and lipid-like molecules 0.946 Fatty Acyls 0.944 Fatty acids and conjugates 0.626 Long-chain fatty acids 0.668 Long-chain fatty acids 0.668 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; N-acyl amines; Carboxylic acids; Secondary alcohols; Carbonyl compounds; Long-chain fatty acids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 376.306 283 4.724 731121705832879873 731117619595054874 1853 +2 C18H31NO2 [M + K]+ C18H31KNO2+ Alkaloids 0.208 Pseudoalkaloids (transamidation) 0.092 Tropane alkaloids 0.029 Benzenoids 0.452 Benzene and substituted derivatives 0.527 Benzene and substituted derivatives 0.527 Organic compounds; Ethers; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Amines; Tertiary amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 332.198 284 4.725 731121705384089337 731117619632803614 1854 +1 C24H32O16 [M + H]+ C24H33O16+ Shikimates and Phenylpropanoids 0.708 Fatty acyl glycosides 0.370 Fatty acyl glycosides of mono- and disaccharides 0.104 Lipids and lipid-like molecules 0.881 Saccharolipids 0.951 Saccharolipids 0.951 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 577.177 284 4.728 731121711717488451 731117619670552354 1855 +1 C11H11NO3 [M + H]+ C11H12NO3+ Alkaloids 0.999 Tryptophan alkaloids 0.996 Simple indole alkaloids 0.995 Organoheterocyclic compounds 1.000 Indoles and derivatives 0.996 Indolyl carboxylic acids and derivatives 0.771 Indolyl carboxylic acids and derivatives 0.771 Organic compounds; Organoheterocyclic compounds; Pyrroles; Alcohols and polyols; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Hydroxy acids and derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Indolyl carboxylic acids and derivatives; Alpha hydroxy acids and derivatives; Secondary alcohols; Carbonyl compounds; Substituted pyrroles; Benzenoids; Indoles; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; 3-alkylindoles; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 206.082 284 4.728 731121713097414490 731117619708301094 1856 +2 C18H20N6O4 [M + H]+ C18H21N6O4+ Carbohydrates 0.803 Nucleosides 0.736 Purine nucleosides 0.769 Organic acids and derivatives 0.898 Carboxylic acids and derivatives 0.903 Amino acids, peptides, and analogues 0.673 Amino acids and derivatives 0.670 Amino acids 0.630 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Amino acids, peptides, and analogues; Pyrimidines and pyrimidine derivatives; Imidazoles; Pyrroles; Alcohols and polyols; Indoles and derivatives; Purines and purine derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Nucleosides, nucleotides, and analogues; Organooxygen compounds; Amino acids and derivatives; Azoles; Monoalkylamines; Monocarboxylic acids and derivatives; Carboxylic acids; Aminopyrimidines and derivatives; Diazines; Monosaccharides; Secondary alcohols; Imidazopyrimidines; Carbonyl compounds; Glycosyl compounds; Glycosylamines; Substituted pyrroles; Polyols; Substituted imidazoles; N-substituted imidazoles; Benzenoids; Amines; Primary amines; 1,2-diols; Indoles; 6-aminopurines; Imidolactams; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Amino acids; 3-alkylindoles; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 385.161 284 4.729 731121722228414352 731117619746049834 1857 +1 C21H34O11 [M + Na]+ C21H34NaO11+ Shikimates and Phenylpropanoids 0.880 Phenylethanoids (C6-C2) 0.497 Phenylethanoids 0.493 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.994 Disaccharides 0.954 Disaccharides 0.954 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 485.200 284 4.731 731121706566883095 731117619783798574 1858 +3 C22H29N5O4S [M + Na]+ C22H29N5NaO4S+ Alkaloids 0.637 Coumarins 0.057 Isoquinoline alkaloids 0.119 Benzenoids 0.995 Phenol ethers 0.880 Anisoles 0.554 Anisoles 0.554 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Azoles; Thioethers; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 482.185 284 4.732 731121918618310737 731117619825741618 1859 +1 C16H16N2O3 [M + H]+ C16H17N2O3+ Alkaloids 0.560 Small peptides 0.232 Anthranillic acid derivatives 0.066 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbonyl compounds 0.982 Ketones 0.685 Alkyl-phenylketones 0.780 Organic compounds; Ketones; Acetophenones; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Anilides; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Toluenes; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-arylamides; Aryl ketones; Aryl alkyl ketones; Organic oxides; Hydrocarbon derivatives; Phenylketones; Alkyl-phenylketones; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 285.124 284 4.733 731121736774260668 731117619863490358 1860 +1 C15H16N2O3 [M + H]+ C15H17N2O3+ Alkaloids 0.862 Nicotinic acid alkaloids 0.462 Pyridine alkaloids 0.464 Organoheterocyclic compounds 0.772 Pyridines and derivatives 0.944 Pyridinecarboxylic acids and derivatives 0.576 Pyridinecarboxamides 0.571 Pyridinecarboxamides 0.571 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Aniline and substituted anilines; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Pyridinecarboxylic acids and derivatives; Pyridinecarboxamides; Secondary alcohols; Secondary carboxylic acid amides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxyanilines; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 273.124 284 4.733 731121707619653409 731117619905433402 1861 +1 C15H16N2O3 [M - H2O + H]+ C15H15N2O2+ Alkaloids 0.952 Nicotinic acid alkaloids 0.494 Pyridine alkaloids 0.494 Organoheterocyclic compounds 0.985 Pyridines and derivatives 0.990 Pyridinecarboxylic acids and derivatives 0.948 Pyridinecarboxamides 0.934 Nicotinamides 0.903 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Aniline and substituted anilines; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Pyridinecarboxylic acids and derivatives; Pyridinecarboxamides; Secondary carboxylic acid amides; Nicotinamides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxyanilines; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 255.113 284 4.733 731121924121237623 731117620018679622 1864 +1 C25H26O13 [M + H]+ C25H27O13+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.998 Flavones 0.999 Phenylpropanoids and polyketides 0.998 Flavonoids 0.970 Flavonoid glycosides 0.959 Flavonoid C-glycosides 0.971 Flavonoid 8-C-glycosides 0.942 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Monosaccharides; Flavones; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid 8-C-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 535.145 284 4.735 731121757854832641 731117620060622666 1865 +1 C12H17FN2O4 [M + Na]+ C12H17FN2NaO4+ Amino acids and Peptides 0.981 Small peptides 0.980 Aminoacids 0.378 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.997 Amino acids, peptides, and analogues 0.948 Amino acids and derivatives 0.947 N-acyl-alpha amino acids and derivatives 0.692 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Halobenzenes; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Organofluorides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 295.106 284 4.736 731121711587465016 731117620098371406 1866 +1 C11H10O4 [M + H]+ C11H11O4+ Shikimates and Phenylpropanoids 0.453 Phenylpropanoids (C6-C3) 0.235 Cinnamic acids and derivatives 0.156 Benzenoids 0.826 Phenol ethers 0.664 Anisoles 0.693 Anisoles 0.693 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 207.066 284 4.738 731121716897453945 731117620136120146 1867 +1 C15H10O6 [M + H]+ C15H11O6+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.987 Flavonols 0.922 Phenylpropanoids and polyketides 0.992 Flavonoids 0.963 Flavones 0.936 Flavonols 0.862 Flavonols 0.862 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonols; Flavones; Benzene and substituted derivatives; Polyols; Benzenoids; 3-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 287.056 284 4.739 731121718067664772 731117620173868886 1868 +1 C27H30O16 [M + Na]+ C27H30NaO16+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.999 Flavonols 0.826 Phenylpropanoids and polyketides 0.996 Flavonoids 0.996 Flavonoid glycosides 0.994 Flavonoid O-glycosides 0.992 Flavonoid-3-O-glycosides 0.969 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Disaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid-3-O-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 633.144 284 4.739 731121768390924300 731117620211617626 1869 +1 C25H31NO11 [M + H]+ C25H32NO11+ Amino acids and Peptides 0.361 Tyrosine alkaloids 0.588 Cyanogenic glycosides 0.606 Phenylpropanoids and polyketides 0.843 Cinnamic acids and derivatives 0.963 Hydroxycinnamic acids and derivatives 0.962 Coumaric acids and derivatives 0.918 Coumaric acids and derivatives 0.918 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 522.198 284 4.739 731121725504165787 731117620291309410 1871 +1 C21H30O9 [M + H]+ C21H31O9+ Terpenoids 0.974 Sesquiterpenoids 0.867 Guaiane sesquiterpenoids 0.467 Lipids and lipid-like molecules 0.932 Prenol lipids 0.851 Terpene glycosides 0.635 Terpene glycosides 0.635 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Terpene lactones; Hexoses; Monosaccharides; Sesquiterpene lactones; Sesquiterpenoids; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 427.197 284 4.740 731121730067568550 731117620329058150 1872 +1 C18H27NO8 [M + H]+ C18H28NO8+ Amino acids and Peptides 0.447 Aminosugars and aminoglycosides 0.270 Cyanogenic glycosides 0.158 Organic acids and derivatives 0.602 Carboxylic acids and derivatives 0.708 Amino acids, peptides, and analogues 0.556 Amino acids and derivatives 0.558 Amino acids and derivatives 0.558 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monoalkylamines; Hydroxy acids and derivatives; Carboxylic acid derivatives; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; 1,2-aminoalcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Amines; Primary amines; Secondary amines; Alkanolamines; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 386.182 285 4.742 731122184331663751 731117620371001194 1873 +1 C22H34FNO11S [M + H]+ C22H35FNO11S+ Terpenoids 0.568 Monoterpenoids 0.329 Menthane monoterpenoids 0.171 Benzenoids 0.983 Benzene and substituted derivatives 0.972 Benzenesulfonamides 0.582 Benzenesulfonamides 0.582 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Benzenesulfonamides; Halobenzenes; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organosulfonic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Monocarboxylic acids and derivatives; Sulfonyls; Carboxylic acid esters; Organofluorides; Secondary alcohols; Carbonyl compounds; Oxanes; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Aminosulfonyl compounds; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Benzenesulfonyl compounds; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 540.191 285 4.743 731127000101523675 731117620408749934 1874 +1 C24H28O14 [M + Na]+ C24H28NaO14+ Shikimates and Phenylpropanoids 0.980 Phenolic acids (C6-C1) 0.208 Gallotannins 0.109 Phenylpropanoids and polyketides 0.934 Tannins 0.890 Hydrolyzable tannins 0.834 Hydrolyzable tannins 0.834 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Benzoic acids and derivatives; Methoxyphenols; Tannins; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Hydroxybenzoic acid derivatives; Gallic acid and derivatives; Benzoic acid esters; Monosaccharides; Acetals; Secondary alcohols; Hydrolyzable tannins; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Methoxybenzoic acids and derivatives; M-methoxybenzoic acids and derivatives; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; p-Hydroxybenzoic acid esters; p-Hydroxybenzoic acid alkyl esters; Phenoxy compounds; Chemical entities 563.138 285 4.744 731121741815814087 731117620446498674 1875 +1 C15H18O9 [M + H]+ C15H19O9+ Shikimates and Phenylpropanoids 0.862 Phenolic acids (C6-C1) 0.225 Simple phenolic acids 0.078 Phenylpropanoids and polyketides 0.597 Tannins 0.928 Hydrolyzable tannins 0.940 Hydrolyzable tannins 0.940 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Benzoic acids and derivatives; Methoxyphenols; Tannins; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hydroxybenzoic acid derivatives; Gallic acid and derivatives; Benzoic acid esters; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Hydrolyzable tannins; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Methoxybenzoic acids and derivatives; M-methoxybenzoic acids and derivatives; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; p-Hydroxybenzoic acid esters; Phenoxy compounds; Chemical entities 343.103 285 4.747 731127004815921406 731117620521996150 1876 +1 C33H38O20 [M + H]+ C33H39O20+ Shikimates and Phenylpropanoids 0.996 Flavonoids 0.994 Flavonols 0.954 Phenylpropanoids and polyketides 0.958 Flavonoids 0.981 Flavonoid glycosides 0.986 Flavonoid O-glycosides 0.988 Flavonoid-3-O-glycosides 0.955 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Flavonoids; Dicarboxylic acids and derivatives; Pyranones and derivatives; Carboxylic acid derivatives; Flavonoid glycosides; Carboxylic acids; Carboxylic acid esters; Disaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; O-methylated flavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 1-benzopyrans; Flavonoid-3-O-glycosides; Vinylogous acids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 755.203 285 4.749 731121748660918262 731117620563939194 1878 +1 C19H34O11 [M + Na]+ C19H34NaO11+ Fatty acids 0.889 Fatty acyl glycosides 0.989 Fatty acyl glycosides of mono- and disaccharides 0.880 Lipids and lipid-like molecules 0.998 Saccharolipids 0.992 Saccharolipids 0.992 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Short-chain hydroxy acids and derivatives; Organooxygen compounds; Fatty acid esters; Branched fatty acids; Hydroxy fatty acids; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Heterocyclic fatty acids; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Methyl-branched fatty acids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 461.200 285 4.751 731122198265141672 731117620601687934 1879 +1 C15H18O5 [M + H]+ C15H19O5+ Terpenoids 0.774 Sesquiterpenoids 0.761 Macrolide lactones 0.041 Organoheterocyclic compounds 0.889 Lactones 0.817 Gamma butyrolactones 0.500 Gamma butyrolactones 0.500 Organic compounds; Organoheterocyclic compounds; Lactones; Ketones; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Gamma butyrolactones; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 279.123 285 4.751 731121744072349664 731117620639436674 1880 +2 C31H30N6O4 [M + H]+ C31H31N6O4+ Amino acids and Peptides 0.326 Nicotinic acid alkaloids 0.033 Pyridine alkaloids 0.033 Organoheterocyclic compounds 0.990 Pyridines and derivatives 0.874 Pyridinecarboxylic acids and derivatives 0.573 Pyridinecarboxylic acids and derivatives 0.573 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Pyridinecarboxylic acids and derivatives; Secondary carboxylic acid amides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 551.239 285 4.751 731121778830546968 731117620714934154 1882 +1 C33H38O20 [M + Na]+ C33H38NaO20+ Shikimates and Phenylpropanoids 0.995 Flavonoids 0.985 Flavonols 0.946 Phenylpropanoids and polyketides 0.939 Flavonoids 0.974 Flavonoid glycosides 0.981 Flavonoid O-glycosides 0.983 Flavonoid-3-O-glycosides 0.929 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Flavonoids; Dicarboxylic acids and derivatives; Pyranones and derivatives; Carboxylic acid derivatives; Flavonoid glycosides; Carboxylic acids; Carboxylic acid esters; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; O-methylated flavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 1-benzopyrans; Flavonoid-3-O-glycosides; Vinylogous acids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 777.184 285 4.752 731122011098519793 731117620794625938 1884 +2 C15H18N4O5S [M + K]+ C15H18KN4O5S+ Carbohydrates 0.881 Nucleosides 0.763 Purine nucleosides 0.413 Organic oxygen compounds 1.000 Organooxygen compounds 0.998 Carbohydrates and carbohydrate conjugates 0.780 Glycosyl compounds 0.814 Glycosylamines 0.758 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Carbohydrates and carbohydrate conjugates; Imidazoles; Alcohols and polyols; Purines and purine derivatives; Organic acids and derivatives; Organonitrogen compounds; Nucleosides, nucleotides, and analogues; Organooxygen compounds; Azoles; Thioethers; Monosaccharides; Secondary alcohols; Imidazopyrimidines; Carbonyl compounds; Glycosyl compounds; Glycosylamines; Substituted imidazoles; N-substituted imidazoles; Sulfenyl compounds; Alkylarylthioethers; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Aryl thioethers; Organic nitrogen compounds; Chemical entities 405.064 285 4.753 731121779715545123 731117620912066458 1886 +1 C19H21NO4 [M + H]+ C19H22NO4+ Alkaloids 1.000 Tyrosine alkaloids 1.000 Isoquinoline alkaloids 0.754 Alkaloids and derivatives 0.740 Aporphines 0.563 Aporphines 0.563 Organic compounds; Organoheterocyclic compounds; Phenanthrenes and derivatives; Benzylisoquinolines; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Aporphines; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tertiary amines; Tetrahydroisoquinolines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 328.155 285 4.754 731121785084254253 731117620949815198 1888 +1 C38H37NO13 [M + K]+ C38H37KNO13+ Polyketides 0.755 Polycyclic aromatic polyketides 0.873 Anthraquinones and anthrones 0.650 Benzenoids 0.997 Anthracenes 0.787 Anthracenecarboxylic acids and derivatives 0.559 Anthracenecarboxylic acids 0.567 Anthracenecarboxylic acids 0.567 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Anthracenes; Naphthalenes; Ketones; Alcohols and polyols; Phenols; Anthraquinones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Naphthalenecarboxylic acids and derivatives; Anthracenecarboxylic acids and derivatives; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Anthracenecarboxylic acids; Benzenoids; Aryl ketones; Vinylogous acids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 754.192 285 4.756 731122327139326563 731117621075644330 1891 +1 C33H38O21 [M + H]+ C33H39O21+ Shikimates and Phenylpropanoids 0.988 Flavonoids 0.985 Flavonols 0.964 Phenylpropanoids and polyketides 0.908 Flavonoids 0.966 Flavonoid glycosides 0.980 Flavonoid O-glycosides 0.983 Flavonoid-3-O-glycosides 0.949 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Pyrans; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Flavonoids; Dicarboxylic acids and derivatives; Pyranones and derivatives; Carboxylic acid derivatives; Flavonoid glycosides; Carboxylic acids; Carboxylic acid esters; Disaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; O-methylated flavonoids; 7-O-methylated flavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 1-benzopyrans; Flavonoid-3-O-glycosides; Vinylogous acids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 771.198 285 4.756 731122402963954424 731117621113393070 1892 +1 C33H36O20 [M + H]+ C33H37O20+ Shikimates and Phenylpropanoids 0.961 Flavonoids 0.863 Flavonols 0.871 Phenylpropanoids and polyketides 0.773 Flavonoids 0.824 Flavonoid glycosides 0.894 Flavonoid O-glycosides 0.900 Flavonoid-3-O-glycosides 0.678 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Pyrans; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Flavonoids; Dicarboxylic acids and derivatives; Pyranones and derivatives; Carboxylic acid derivatives; Flavonoid glycosides; Carboxylic acids; Carboxylic acid esters; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; O-methylated flavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 1-benzopyrans; Flavonoid-3-O-glycosides; Vinylogous acids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 753.188 285 4.756 731122564729871511 731117621033701286 1890 +1 C33H36O20 [M + Na]+ C33H36NaO20+ Shikimates and Phenylpropanoids 0.897 Phenolic acids (C6-C1) 0.783 Gallotannins 0.768 Phenylpropanoids and polyketides 0.654 Tannins 0.692 Tannins 0.692 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lactones; Alcohols and polyols; Phenols; Benzoic acids and derivatives; Tannins; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Hydroxybenzoic acid derivatives; Gallic acid and derivatives; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Benzene and substituted derivatives; Polyols; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; p-Hydroxybenzoic acid alkyl esters; Chemical entities 775.169 286 4.759 731122348442196637 731117621151141810 1893 +1 C13H10O5 [M + H]+ C13H11O5+ Shikimates and Phenylpropanoids 0.886 Coumarins 0.686 Simple coumarins 0.610 Phenylpropanoids and polyketides 0.758 Coumarins and derivatives 0.623 Coumarins and derivatives 0.623 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Coumarins and derivatives; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Pyranones and derivatives; Carbonyl compounds; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 247.060 286 4.760 731122335381133948 731117621230833594 1895 +1 C19H25NO7 [M + H]+ C19H26NO7+ Amino acids and Peptides 0.956 Amino acid glycosides 0.976 Cyanogenic glycosides 0.983 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.980 Monosaccharides 0.801 Hexoses 0.669 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Styrenes; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 380.171 286 4.760 731127006879519007 731117621268582334 1896 +1 C14H14N2O7 [M + H]+ C14H15N2O7+ Amino acids and Peptides 0.703 Small peptides 0.455 Dipeptides 0.180 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.993 Amino acids, peptides, and analogues 0.941 Amino acids and derivatives 0.939 Alpha amino acids 0.512 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acids; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 323.088 286 4.764 731122207148677568 731117621348274118 1898 +1 C15H19NO5 [M + H]+ C15H20NO5+ Amino acids and Peptides 0.376 Phenylpropanoids (C6-C3) 0.799 Cinnamic acid amides 0.463 Phenylpropanoids and polyketides 0.790 Cinnamic acids and derivatives 0.911 Hydroxycinnamic acids and derivatives 0.649 Hydroxycinnamic acids and derivatives 0.649 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 294.134 286 4.764 731122210835470795 731117621386022858 1899 +5 C18H29N9O9 [M + K]+ C18H29KN9O9+ Alkaloids 0.208 Aminosugars and aminoglycosides 0.078 Menthane monoterpenoids 0.035 Benzenoids 0.970 Phenol ethers 0.968 Anisoles 0.937 Anisoles 0.937 Organic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Guanidines; Organic nitro compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Primary amines; Organic zwitterions; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Propargyl-type 1,3-dipolar organic compounds; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 554.170 286 4.765 731122662696230628 731117621427965902 1900 +1 C18H17NO7 [M + H]+ C18H18NO7+ Amino acids and Peptides 0.871 Phenylpropanoids (C6-C3) 0.977 Cinnamic acid amides 0.980 Phenylpropanoids and polyketides 0.971 Cinnamic acids and derivatives 0.970 Cinnamic acid amides 0.958 N-cinnamoylanthranilic acids 0.556 N-cinnamoylanthranilic acids 0.556 Organic compounds; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Benzoic acids and derivatives; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Hydroxycinnamic acids; Benzoic acids; Cinnamic acid amides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; N-cinnamoylanthranilic acids; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 360.108 286 4.768 731121934212733090 731117621465714642 1901 +1 C16H18O8 [M + H]+ C16H19O8+ Shikimates and Phenylpropanoids 0.976 Phenylpropanoids (C6-C3) 0.995 Cinnamic acids and derivatives 0.997 Phenylpropanoids and polyketides 0.958 Cinnamic acids and derivatives 0.979 Hydroxycinnamic acids and derivatives 0.965 Hydroxycinnamic acid esters 0.968 Coumaric acid esters 0.965 Organic compounds; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alcohols and polyols; Phenols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Coumaric acid esters; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Cyclic alcohols and derivatives; Hydroxycinnamic acids and derivatives; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Cyclitols and derivatives; Quinic acids and derivatives; Cyclohexanols; Hydroxycinnamic acid esters; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 339.108 286 4.769 731121936234387630 731117621503463382 1902 +1 C21H34O11 [M + H]+ C21H35O11+ Terpenoids 0.977 Monoterpenoids 0.736 Secoiridoid monoterpenoids 0.674 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.996 Disaccharides 0.925 Disaccharides 0.925 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Lactones; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Disaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 463.218 286 4.770 731121939858266297 731117621545406426 1903 +2 C22H39N5O7 [M + Na]+ C22H39N5NaO7+ Carbohydrates 0.667 Oligopeptides 0.455 Linear peptides 0.465 Organic acids and derivatives 0.966 Carboxylic acids and derivatives 0.935 Amino acids, peptides, and analogues 0.676 Amino acids and derivatives 0.657 Amino acids and derivatives 0.657 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Hydroxy fatty acids; Amino acids and derivatives; Hydroxamic acids; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; Carboxylic acids; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Primary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 508.276 286 4.770 731121951392602310 731117621583155166 1904 +2 C21H34O11 [M + H3N + H]+ C21H38NO11+ Terpenoids 0.982 Apocarotenoids 0.808 Megastigmanes 0.851 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.997 Disaccharides 0.909 Disaccharides 0.909 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Disaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Tetrahydrofurans; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 480.245 286 4.772 731121953317787857 731117621625098210 1905 +2 C39H43N5O13 [M + H]+ C39H44N5O13+ Polyketides 0.165 Oligopeptides 0.477 Pyridine alkaloids 0.108 Organic acids and derivatives 0.996 Carboxylic acids and derivatives 0.989 Amino acids, peptides, and analogues 0.768 Amino acids and derivatives 0.759 N-acyl-alpha amino acids and derivatives 0.588 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Benzoic acids and derivatives; Benzamides; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Salicylic acid and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Hydroxybenzoic acid derivatives; Monosaccharides; Acetals; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Oxanes; Glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Methoxybenzoic acids and derivatives; M-methoxybenzoic acids and derivatives; Benzenoids; Salicylamides; Vinylogous acids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 790.293 286 4.775 731121971206494436 731117621662846950 1906 +8 C28H36N2O9 [M + K]+ C28H36KN2O9+ Amino acids and Peptides 0.537 Macrolides 0.494 Simple coumarins 0.068 Organic acids and derivatives 0.990 Carboxylic acids and derivatives 0.962 Amino acids, peptides, and analogues 0.660 Amino acids and derivatives 0.656 Amino acids and derivatives 0.656 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Lactones; Ketones; Alcohols and polyols; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 583.205 287 4.778 731122577551858879 731117621818036214 1910 +1 C19H32O8 [M + H]+ C19H33O8+ Terpenoids 0.994 Apocarotenoids 0.990 Megastigmanes 0.983 Lipids and lipid-like molecules 0.943 Fatty Acyls 0.535 Fatty acyl glycosides 0.630 Alkyl glycosides 0.629 Alkyl glycosides 0.629 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Aldehydes; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Sesquiterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Polyols; Cyclic ketones; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 389.218 287 4.779 731122583205780691 731117621855784954 1911 +1 C20H33N5O6 [M + H]+ C20H34N5O6+ Amino acids and Peptides 0.819 Oligopeptides 0.364 Tripeptides 0.130 Organic acids and derivatives 0.987 Carboxylic acids and derivatives 0.960 Amino acids, peptides, and analogues 0.834 Peptides 0.539 Peptides 0.539 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 440.250 287 4.780 731122153994262846 731117621969031174 1914 +1 C11H20O5 [M + H]+ C11H21O5+ Fatty acids 0.892 Fatty Acids and Conjugates 0.853 Dicarboxylic acids 0.809 Lipids and lipid-like molecules 0.919 Fatty Acyls 0.908 Fatty acids and conjugates 0.746 Medium-chain fatty acids 0.558 Medium-chain fatty acids 0.558 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Branched fatty acids; Hydroxy fatty acids; Dicarboxylic acids and derivatives; Hydroxy acids and derivatives; Carboxylic acids; Secondary alcohols; Beta hydroxy acids and derivatives; Carbonyl compounds; Medium-chain fatty acids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 233.139 287 4.780 731122338262620808 731117621893533694 1912 +1 C17H30O10 [M + Na]+ C17H30NaO10+ Fatty acids 0.940 Fatty acyl glycosides 0.991 Fatty acyl glycosides of mono- and disaccharides 0.902 Lipids and lipid-like molecules 0.928 Fatty Acyls 0.921 Fatty acyl glycosides 0.625 Fatty acyl glycosides of mono- and disaccharides 0.577 Fatty acyl glycosides of mono- and disaccharides 0.577 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Hydroxy fatty acids; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Carbonyl compounds; Heterocyclic fatty acids; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 417.174 287 4.780 731123095275775731 731117621931282434 1913 +1 C22H28O7 [M + H]+ C22H29O7+ Shikimates and Phenylpropanoids 0.997 Lignans 0.985 Furanoid lignans 0.379 Lignans, neolignans and related compounds 0.862 Furanoid lignans 0.653 Tetrahydrofuran lignans 0.518 7,7'-epoxylignans 0.633 7,7'-epoxylignans 0.633 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 7,7'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 405.192 287 4.782 731122171316738402 731117622048722958 1916 +1 C29H39N5O9 [M + H]+ C29H40N5O9+ Alkaloids 0.561 Tyrosine alkaloids 0.317 Isoquinoline alkaloids 0.320 Benzenoids 0.909 Phenol ethers 0.857 Anisoles 0.855 Anisoles 0.855 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Dialkyl ethers; Secondary alcohols; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Primary amines; Aralkylamines; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 602.282 287 4.782 731122684137512896 731117622006779914 1915 +1 C14H17NO6 [M + H]+ C14H18NO6+ Polyketides 0.443 Cyclic polyketides 0.399 Phenylethylamines 0.047 Benzenoids 0.615 Benzene and substituted derivatives 0.524 Benzene and substituted derivatives 0.524 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 296.114 287 4.783 731122195211688338 731117622124220438 1918 +1 C28H40O13 [M + Na]+ C28H40NaO13+ Shikimates and Phenylpropanoids 0.999 Lignans 0.997 Arylnaphthalene and aryltetralin lignans 0.910 Lignans, neolignans and related compounds 0.971 Lignan glycosides 0.985 Lignan glycosides 0.985 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Primary alcohols; Organooxygen compounds; Lignans, neolignans and related compounds; Hexoses; Lignan glycosides; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Furanoid lignans; Fatty acyl glycosides of mono- and disaccharides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; Phenoxy compounds; Chemical entities 607.237 287 4.783 731122590545812713 731117622161969178 1919 +1 C20H43NO5 [M + H]+ C20H44NO5+ Fatty acids 1.000 Spingolipids 0.973 Sphingoid bases 0.987 Lipids and lipid-like molecules 0.799 Fatty Acyls 0.810 Fatty Acyls 0.810 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Secondary alcohols; 1,2-aminoalcohols; Amines; Alkanolamines; Fatty Acyls; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 378.322 287 4.787 731122610812689763 731117622199717918 1920 +1 C19H31NO11 [M + H]+ C19H32NO11+ Amino acids and Peptides 0.910 Amino acid glycosides 0.955 Cyanogenic glycosides 0.958 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.997 Disaccharides 0.982 Disaccharides 0.982 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Oxolanes; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 450.198 287 4.788 731122206125267381 731117622275215398 1922 +1 C16H24N2O3 [M + H]+ C16H25N2O3+ Amino acids and Peptides 0.889 Small peptides 0.901 Dipeptides 0.426 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.996 Amino acids, peptides, and analogues 0.982 Amino acids and derivatives 0.982 Alpha amino acid amides 0.853 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Alpha amino acid amides; Benzenoids; Amines; Tertiary amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 293.187 287 4.788 731122611563470201 731117622237466658 1921 +1 C25H35NO13 [M + H]+ C25H36NO13+ Alkaloids 0.912 Nicotinic acid alkaloids 0.219 Cyanogenic glycosides 0.241 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.998 Disaccharides 0.724 Disaccharides 0.724 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Indoles and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 558.219 287 4.790 731122229181356502 731117622317158442 1923 +1 C26H28O14 [M + Na]+ C26H28NaO14+ Shikimates and Phenylpropanoids 0.999 Flavonoids 0.992 Flavones 0.994 Phenylpropanoids and polyketides 0.992 Flavonoids 0.885 Flavonoid glycosides 0.876 Flavonoid C-glycosides 0.899 Flavonoid C-glycosides 0.899 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Disaccharides; Flavones; Acetals; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 587.138 287 4.791 731122614411402668 731117622354907182 1924 +1 C26H28O14 [M + H]+ C26H29O14+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.998 Flavones 0.998 Phenylpropanoids and polyketides 0.997 Flavonoids 0.962 Flavonoid glycosides 0.960 Flavonoid C-glycosides 0.961 Flavonoid 8-C-glycosides 0.563 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Disaccharides; Flavones; Acetals; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid 8-C-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 565.156 287 4.791 731122292116888112 731117622392655922 1925 +1 C27H37N5O11 [M + Na]+ C27H37N5NaO11+ Amino acids and Peptides 0.418 Nucleosides 0.412 Pyrimidine nucleosides 0.168 Benzenoids 0.960 Benzene and substituted derivatives 0.884 Methoxybenzenes 0.921 Dimethoxybenzenes 0.594 Dimethoxybenzenes 0.594 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Diazines; Secondary alcohols; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Amines; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 630.240 288 4.795 731122236760463843 731117622434598966 1926 +1 C16H26O7 [M + H]+ C16H27O7+ Terpenoids 0.984 Apocarotenoids 0.826 Megastigmanes 0.663 Lipids and lipid-like molecules 0.764 Prenol lipids 0.621 Sesquiterpenoids 0.666 Sesquiterpenoids 0.666 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Aldehydes; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Sesquiterpenoids; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyclic ketones; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 331.176 288 4.796 731122685509050320 731117622472347706 1927 +1 C13H20O2 [M + H]+ C13H21O2+ Terpenoids 0.986 Sesquiterpenoids 0.798 Apocarotenoids(ε-) 0.178 Lipids and lipid-like molecules 0.560 Prenol lipids 0.627 Prenol lipids 0.627 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organooxygen compounds; Carbonyl compounds; Cyclic ketones; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 209.154 288 4.797 731122293169658427 731117622514290750 1928 +1 C20H31NO14 [M + H]+ C20H32NO14+ Terpenoids 0.526 Monoterpenoids 0.853 Terpenoid tetrahydroisoquinoline alkaloids 0.205 Lipids and lipid-like molecules 0.673 Prenol lipids 0.622 Terpene glycosides 0.548 Terpene glycosides 0.548 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Anisoles; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Monoterpenoids; Bicyclic monoterpenoids; Iridoids and derivatives; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Methyl esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Vinylogous esters; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 510.180 288 4.797 731122312731892291 731117622552039490 1929 +1 C26H28O16 [M + H]+ C26H29O16+ Shikimates and Phenylpropanoids 1.000 Flavonoids 1.000 Flavonols 0.983 Phenylpropanoids and polyketides 0.998 Flavonoids 0.997 Flavonoid glycosides 0.995 Flavonoid O-glycosides 0.995 Flavonoid-3-O-glycosides 0.977 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Catechols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Benzenediols; Disaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 3'-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid-3-O-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 597.146 288 4.798 731122240011049453 731117622589788230 1930 +1 C15H10O7 [M + H]+ C15H11O7+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.998 Flavonols 0.976 Phenylpropanoids and polyketides 0.993 Flavonoids 0.990 Flavones 0.975 Flavonols 0.933 Flavonols 0.933 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonols; Flavones; Benzene and substituted derivatives; Polyols; Benzenoids; 3-hydroxyflavonoids; 3'-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 303.051 288 4.802 731122316351576653 731117622627536970 1931 +1 C21H20O12 [M + H]+ C21H21O12+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.999 Flavonols 0.997 Phenylpropanoids and polyketides 0.995 Flavonoids 0.997 Flavonoid glycosides 0.991 Flavonoid O-glycosides 0.990 Flavonoid-3-O-glycosides 0.675 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Catechols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Flavonols; Benzenediols; Hexoses; Monosaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 3-hydroxyflavonoids; 3'-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid-3-O-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 465.104 288 4.804 731122321628011096 731117622665285710 1932 +1 C26H28O16 [M + Na]+ C26H28NaO16+ Shikimates and Phenylpropanoids 1.000 Flavonoids 1.000 Flavonols 0.948 Phenylpropanoids and polyketides 0.998 Flavonoids 0.996 Flavonoid glycosides 0.992 Flavonoid O-glycosides 0.993 Flavonoid-3-O-glycosides 0.977 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Catechols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Benzenediols; Disaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 3'-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid-3-O-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 619.128 288 4.804 731122333804075633 731117622707228754 1933 +1 C15H8O7 [M + H]+ C15H9O7+ Shikimates and Phenylpropanoids 0.811 Isoflavonoids 0.255 Flavonols 0.138 Organoheterocyclic compounds 0.869 Benzopyrans 0.859 1-benzopyrans 0.830 Chromones 0.545 Chromones 0.545 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Pyranones and derivatives; Polyols; Benzenoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 301.035 288 4.805 731122259560700419 731117622744977494 1934 +1 C11H12O4 [M + H]+ C11H13O4+ Polyketides 0.539 Cyclic polyketides 0.250 2-pyrone derivatives 0.310 Organic acids and derivatives 0.869 Carboxylic acids and derivatives 0.644 Carboxylic acids and derivatives 0.644 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 209.081 288 4.806 731123231645182123 731117622786920538 1935 +1 C13H16O5 [M + H]+ C13H17O5+ Shikimates and Phenylpropanoids 0.725 Phenylpropanoids (C6-C3) 0.508 Cinnamic acids and derivatives 0.326 Benzenoids 0.963 Phenol ethers 0.852 Anisoles 0.835 Anisoles 0.835 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 253.107 288 4.807 731122278250519077 731117622824669278 1936 +2 C17H21N5O3 [M + H]+ C17H22N5O3+ Alkaloids 0.387 Small peptides 0.419 Dipeptides 0.073 Organic acids and derivatives 0.878 Carboxylic acids and derivatives 0.745 Amino acids, peptides, and analogues 0.701 Amino acids and derivatives 0.702 Amino acids and derivatives 0.702 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 344.171 289 4.809 731122767583191527 731117622862418018 1937 +1 C14H18O7 [M + Na]+ C14H18NaO7+ Polyketides 0.485 Cyclic polyketides 0.501 Phthalide derivatives 0.616 Benzenoids 0.996 Benzene and substituted derivatives 0.876 Methoxybenzenes 0.841 Dimethoxybenzenes 0.519 Dimethoxybenzenes 0.519 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 321.095 289 4.809 731122617569713591 731117622900166758 1938 +1 C21H38O9 [M + Na]+ C21H38NaO9+ Terpenoids 0.938 Sesquiterpenoids 0.648 Guaiane sesquiterpenoids 0.274 Lipids and lipid-like molecules 0.897 Prenol lipids 0.824 Terpene glycosides 0.675 Terpene glycosides 0.675 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Sesquiterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 457.241 289 4.809 731122770041053681 731117622937915498 1939 +1 C14H18O7 [M + H]+ C14H19O7+ Polyketides 0.735 Cyclic polyketides 0.219 Acyl phloroglucinols 0.106 Benzenoids 0.955 Phenol ethers 0.903 Anisoles 0.835 Anisoles 0.835 Organic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 299.113 289 4.810 731122425797745445 731117622975664238 1940 +1 C19H33NO11 [M + H]+ C19H34NO11+ Amino acids and Peptides 0.945 Amino acid glycosides 0.988 Cyanogenic glycosides 0.991 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.986 Glycosyl compounds 0.852 Cyanogenic glycosides 0.754 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 452.213 289 4.813 731122436732296007 731117623013412978 1941 +3 C26H34F3N5O6 [M + H]+ C26H35F3N5O6+ Alkaloids 0.622 Lignans 0.043 Isoquinoline alkaloids 0.030 Benzenoids 0.985 Benzene and substituted derivatives 0.851 Methoxybenzenes 0.778 Dimethoxybenzenes 0.524 Dimethoxybenzenes 0.524 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Alkyl fluorides; Organofluorides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Alkyl halides; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 570.254 289 4.813 731122429203520306 731117623055356022 1942 +1 C21H37NO12 [M + H]+ C21H38NO12+ Amino acids and Peptides 0.961 Amino acid glycosides 0.985 Cyanogenic glycosides 0.990 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.996 Glycosyl compounds 0.964 Cyanogenic glycosides 0.680 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 496.239 289 4.815 731122431099345723 731117623093104762 1943 +2 C27H33NO13 [M + H]+ C27H34NO13+ Alkaloids 0.576 Tyrosine alkaloids 0.274 Cyanogenic glycosides 0.124 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.993 Glycosyl compounds 0.938 Phenolic glycosides 0.566 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 580.203 289 4.818 731122456084814725 731117623130853502 1944 +1 C13H25F2N3O2 [M + Na]+ C13H25F2N3NaO2+ Alkaloids 0.441 Monoterpenoids 0.070 Menthane monoterpenoids 0.027 Benzenoids 0.951 Phenol ethers 0.958 Phenol ethers 0.958 Organic compounds; Alkyl aryl ethers; Ethers; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Alkyl fluorides; Organofluorides; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Alkyl halides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 316.181 289 4.819 731122471796677542 731117623206350978 1945 +1 C20H25NO4 [M + H]+ C20H26NO4+ Alkaloids 0.996 Tyrosine alkaloids 1.000 Isoquinoline alkaloids 0.710 Organoheterocyclic compounds 0.739 Isoquinolines and derivatives 0.699 Benzylisoquinolines 0.740 Benzylisoquinolines 0.740 Organic compounds; Organoheterocyclic compounds; Benzylisoquinolines; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Quaternary ammonium salts; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Isoquinolines and derivatives; Tetrahydroisoquinolines; Organic cations; Aralkylamines; Methoxybenzenes; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 344.186 289 4.822 731122348047932050 731117623244099718 1946 +1 C19H23NO3 [M + H]+ C19H24NO3+ Alkaloids 0.999 Tyrosine alkaloids 1.000 Isoquinoline alkaloids 0.988 Organoheterocyclic compounds 0.988 Isoquinolines and derivatives 0.976 Benzylisoquinolines 0.993 Benzylisoquinolines 0.993 Organic compounds; Organoheterocyclic compounds; Benzylisoquinolines; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Isoquinolines and derivatives; Tetrahydroisoquinolines; Aralkylamines; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 314.176 289 4.824 731122355341826739 731117623319597194 1947 +1 C25H33NO13 [M + H]+ C25H34NO13+ Alkaloids 0.510 Amino acid glycosides 0.244 Cyanogenic glycosides 0.299 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.992 Disaccharides 0.652 Disaccharides 0.652 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Monosaccharides; Disaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 556.203 289 4.825 731122473713474506 731117623369928846 1948 +1 C15H16O9 [M + H]+ C15H17O9+ Shikimates and Phenylpropanoids 0.989 Phenylpropanoids (C6-C3) 0.994 Cinnamic acids and derivatives 0.995 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Alcohols and polyols 0.983 Cyclic alcohols and derivatives 0.972 Quinic acids and derivatives 0.972 Organic compounds; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alcohols and polyols; Phenols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Hydroxy acids and derivatives; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Cyclic alcohols and derivatives; Alpha hydroxy acids and derivatives; Hydroxycinnamic acids and derivatives; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Cyclitols and derivatives; Quinic acids and derivatives; Cyclohexanols; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 341.087 290 4.827 731122352267401896 731117623407677586 1949 +1 C21H22O5 [M + H]+ C21H23O5+ Shikimates and Phenylpropanoids 0.997 Lignans 0.868 Furofuranoid lignans 0.787 Lignans, neolignans and related compounds 0.736 Furanoid lignans 0.757 Furofuran lignans 0.696 Furofuran lignans 0.696 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Furofurans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 355.154 290 4.828 731122357770328766 731117623445426326 1950 +2 C14H16N3O3 [M + K]+ C14H16KN3O3+ Amino acids and Peptides 0.753 Small peptides 0.911 Aminoacids 0.695 Organic acids and derivatives 0.978 Carboxylic acids and derivatives 0.951 Amino acids, peptides, and analogues 0.887 Amino acids and derivatives 0.886 Alpha amino acids 0.587 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acids; Benzenoids; Amines; Primary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 313.083 290 4.829 731122362920934090 731117623487369370 1951 +1 C25H33NO13 [M + Na]+ C25H33NNaO13+ Amino acids and Peptides 0.734 Amino acid glycosides 0.841 Cyanogenic glycosides 0.840 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.999 Disaccharides 0.958 Disaccharides 0.958 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 578.185 290 4.831 731127113704248280 731117623525118110 1952 +1 C21H24O6 [M + H]+ C21H25O6+ Shikimates and Phenylpropanoids 0.996 Lignans 0.987 Furofuranoid lignans 0.976 Lignans, neolignans and related compounds 0.929 Furanoid lignans 0.979 Furofuran lignans 0.962 Furofuran lignans 0.962 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Furofurans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 373.165 290 4.832 731122386920741588 731117623562866850 1953 +1 C31H30N4O5 [M + H]+ C31H31N4O5+ Amino acids and Peptides 0.252 Oligopeptides 0.130 Carboline alkaloids 0.034 Organic acids and derivatives 0.976 Carboxylic acids and derivatives 0.943 Amino acids, peptides, and analogues 0.608 Amino acids and derivatives 0.595 Amino acids and derivatives 0.595 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 539.229 290 4.833 731122390766918370 731117623646752938 1955 +1 C20H37N3O13 [M + H]+ C20H38N3O13+ Amino acids and Peptides 0.809 Oligopeptides 0.549 Cyclic peptides 0.273 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.993 Amino acids, peptides, and analogues 0.925 Peptides 0.555 Peptides 0.555 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Hydroxy acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Polyols; Alpha amino acid amides; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 528.238 290 4.833 731123000811660675 731117623604809894 1954 +1 C27H36O12 [M + Na]+ C27H36NaO12+ Shikimates and Phenylpropanoids 0.998 Lignans 0.987 Furofuranoid lignans 0.807 Lignans, neolignans and related compounds 0.956 Lignan glycosides 0.971 Lignan glycosides 0.971 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Primary alcohols; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Hexoses; Lignan glycosides; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Furanoid lignans; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 575.210 290 4.833 731122400468343533 731117623684501678 1956 +1 C16H10N2O5 [M + H]+ C16H11N2O5+ Alkaloids 0.381 Anthranilic acid alkaloids 0.569 Phenoxazine alkaloids 0.476 Benzenoids 0.984 Benzenoids 0.984 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acids; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 311.067 290 4.836 731122412736682755 731117623726444722 1957 +1 C32H38O19 [M + H]+ C32H39O19+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.999 Flavonols 0.980 Phenylpropanoids and polyketides 0.999 Flavonoids 0.994 Flavonoid glycosides 0.995 Flavonoid O-glycosides 0.995 Flavonoid-3-O-glycosides 0.966 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Disaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 1-benzopyrans; Flavonoid-3-O-glycosides; Flavonoid-7-O-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 727.208 290 4.836 731122413437131534 731117623768387766 1958 +1 C29H44N2O9 [M + H]+ C29H45N2O9+ Alkaloids 0.892 Pseudoalkaloids (transamidation) 0.745 Steroidal alkaloids 0.302 Lipids and lipid-like molecules 0.661 Prenol lipids 0.470 Terpene glycosides 0.582 Terpene glycosides 0.582 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Dialkylamines; Polyols; Amines; Secondary amines; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 565.313 290 4.837 731122449646558045 731117623806136506 1959 +1 C22H34FNO11S [M + H]+ C22H35FNO11S+ Terpenoids 0.330 Monoterpenoids 0.180 Menthane monoterpenoids 0.199 Benzenoids 0.981 Benzene and substituted derivatives 0.961 Benzenesulfonamides 0.671 Benzenesulfonamides 0.671 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Benzenesulfonamides; Halobenzenes; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organosulfonic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Monocarboxylic acids and derivatives; Sulfonyls; Carboxylic acid esters; Organofluorides; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Aminosulfonyl compounds; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Benzenesulfonyl compounds; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 540.191 290 4.837 731122591430810868 731117623848079550 1960 +1 C27H30O15 [M + H]+ C27H31O15+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.998 Flavonols 0.922 Phenylpropanoids and polyketides 0.997 Flavonoids 0.990 Flavonoid glycosides 0.988 Flavonoid O-glycosides 0.989 Flavonoid-3-O-glycosides 0.865 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Disaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 1-benzopyrans; Flavonoid-3-O-glycosides; Flavonoid-7-O-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 595.166 290 4.839 731122450502196072 731117623885828290 1961 +4 C22H24ClFN4O4 [M + H]+ C22H25ClFN4O4+ Amino acids and Peptides 0.704 Phenylpropanoids (C6-C3) 0.467 Cinnamic acid amides 0.102 Organic acids and derivatives 0.993 Carboxylic acids and derivatives 0.968 Amino acids, peptides, and analogues 0.567 Amino acids and derivatives 0.563 Amino acids and derivatives 0.563 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Halobenzenes; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Cinnamic acids and derivatives; Ureas; Aryl chlorides; Aryl fluorides; Carboxylic acid derivatives; Chlorobenzenes; Fluorobenzenes; Organochlorides; Organofluorides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 463.154 291 4.842 731123242818807993 731117623927771334 1962 +1 C22H32O13 [M + H3N + H]+ C22H36NO13+ Shikimates and Phenylpropanoids 0.637 Monoterpenoids 0.624 Cinnamic acids and derivatives 0.401 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.998 Glycosyl compounds 0.989 Phenolic glycosides 0.823 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; Phenoxy compounds; Chemical entities 522.219 291 4.843 731122455677967217 731117623965520074 1963 +1 C14H16O4 [M + H]+ C14H17O4+ Shikimates and Phenylpropanoids 0.527 Coumarins 0.471 Isocoumarins 0.507 Benzenoids 0.995 Phenol ethers 0.890 Anisoles 0.902 Anisoles 0.902 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 249.112 291 4.843 731122443740978002 731117624007463118 1964 +1 C18H33NO7 [M + H]+ C18H34NO7+ Polyketides 0.421 Linear polyketides 0.569 Open-chain polyketides 0.635 Lipids and lipid-like molecules 0.697 Fatty Acyls 0.713 Fatty Acyls 0.713 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Polyols; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 376.234 291 4.844 731122475139537877 731117624049406162 1965 +1 C28H38O13 [M + H3N + H]+ C28H42NO13+ Shikimates and Phenylpropanoids 1.000 Lignans 0.999 Arylnaphthalene and aryltetralin lignans 1.000 Lignans, neolignans and related compounds 0.988 Lignan glycosides 0.986 Lignan glycosides 0.986 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Tetralins; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Primary alcohols; Organooxygen compounds; Lignans, neolignans and related compounds; Hexoses; Lignan glycosides; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Aryltetralin lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 600.266 291 4.844 731122476804676577 731117624087154902 1966 +1 C16H26O7 [M + Na]+ C16H26NaO7+ Terpenoids 0.733 Apocarotenoids 0.565 Fatty acyl glycosides of mono- and disaccharides 0.500 Lipids and lipid-like molecules 0.866 Fatty Acyls 0.659 Fatty acyl glycosides 0.544 Fatty acyl glycosides of mono- and disaccharides 0.504 Fatty acyl glycosides of mono- and disaccharides 0.504 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Jasmonic acids; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 353.158 291 4.844 731122459436063634 731117624124903642 1967 +1 C22H32O13 [M + Na]+ C22H32NaO13+ Terpenoids 0.593 Monoterpenoids 0.657 Menthane monoterpenoids 0.276 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.999 Glycosyl compounds 0.991 Phenolic glycosides 0.814 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Methoxyphenols; Ethers; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; Phenoxy compounds; Chemical entities 527.174 291 4.844 731126046652329020 731117624162652382 1968 +1 C15H12O6 [M + H]+ C15H13O6+ Shikimates and Phenylpropanoids 0.999 Flavonoids 0.966 Dihydroflavonols 0.995 Phenylpropanoids and polyketides 0.991 Flavonoids 0.865 Flavans 0.902 Flavanones 0.858 Flavanonols 0.952 Organic compounds; Organoheterocyclic compounds; Ketones; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Flavonoids; Flavans; Flavanonols; Flavanones; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 3-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Aryl ketones; Aryl alkyl ketones; Vinylogous acids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 289.071 291 4.845 731122469141683098 731117624288481506 1969 +1 C17H22N2O5S [M + H]+ C17H23N2O5S+ Amino acids and Peptides 0.943 β-lactams 0.143 Penicillins 0.180 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.997 Amino acids, peptides, and analogues 0.949 Amino acids and derivatives 0.946 N-acyl-alpha amino acids 0.631 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Thiazolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Thioethers; Carboxylic acids; Secondary carboxylic acid amides; Thiohemiaminal derivatives; Carbonyl compounds; Benzene and substituted derivatives; N-acyl-alpha amino acids; Benzenoids; Azolidines; Dialkylthioethers; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 367.132 291 4.847 731122472698452914 731117624330424550 1970 +1 C22H27NO10 [M + H]+ C22H28NO10+ Alkaloids 0.693 Amino acid glycosides 0.414 Cyanogenic glycosides 0.530 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.953 Monosaccharides 0.936 Hexoses 0.606 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Aromatic monoterpenoids; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Benzoic acid esters; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Methoxybenzoic acids and derivatives; M-methoxybenzoic acids and derivatives; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 466.171 291 4.851 731126050150378578 731117624380756202 1971 +1 C26H28O14 [M + H]+ C26H29O14+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.998 Flavones 0.998 Phenylpropanoids and polyketides 0.997 Flavonoids 0.962 Flavonoid glycosides 0.963 Flavonoid C-glycosides 0.966 Flavonoid 8-C-glycosides 0.569 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Disaccharides; Flavones; Acetals; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid 8-C-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 565.156 291 4.852 731122485067455468 731117624422699246 1972 +1 C27H30O14 [M + H]+ C27H31O14+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.999 Flavones 0.998 Phenylpropanoids and polyketides 0.998 Flavonoids 0.993 Flavonoid glycosides 0.990 Flavonoid C-glycosides 0.987 Flavonoid 8-C-glycosides 0.728 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Disaccharides; Flavones; Acetals; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid 8-C-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 579.172 291 4.853 731122492118080503 731117624473030898 1973 +1 C19H33NO10 [M + H]+ C19H34NO10+ Amino acids and Peptides 0.997 Amino acid glycosides 1.000 Cyanogenic glycosides 1.000 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.990 Glycosyl compounds 0.960 Cyanogenic glycosides 0.937 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 436.219 291 4.853 731122499802045465 731117624514973942 1974 +1 C29H34O10 [M + K]+ C29H34KO10+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.998 Flavones 0.997 Phenylpropanoids and polyketides 0.997 Flavonoids 0.985 Flavonoid glycosides 0.979 Flavonoid C-glycosides 0.980 Flavonoid 8-C-glycosides 0.742 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Disaccharides; Flavones; Acetals; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid 8-C-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 581.177 291 4.854 731122564511767692 731117624552722682 1975 +1 C17H20O12 [M + H]+ C17H21O12+ Shikimates and Phenylpropanoids 0.590 Monoterpenoids 0.422 Secoiridoid monoterpenoids 0.107 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.997 Sugar acids and derivatives 0.976 O-glucuronides 0.977 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Alcohols and polyols; Sugar acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Glucuronides; Hydroxy acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Beta hydroxy acids and derivatives; Carbonyl compounds; Oxanes; Glucuronic acid derivatives; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; O-glucuronides; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 417.104 291 4.855 731122503165877284 731117624594665726 1976 +1 C11H12O6 [M + H]+ C11H13O6+ Shikimates and Phenylpropanoids 0.971 Phenolic acids (C6-C1) 0.943 Simple phenolic acids 0.953 Benzenoids 0.997 Benzene and substituted derivatives 0.974 Benzoic acids and derivatives 0.875 Benzoic acid esters 0.548 Benzoic acid esters 0.548 Organic compounds; Alcohols and polyols; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Benzoic acid esters; Secondary alcohols; Benzene and substituted derivatives; Benzenoids; Benzoic acids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 241.071 291 4.856 731122504193481775 731117624636608770 1977 +1 C13H14O3 [M + H]+ C13H15O3+ Shikimates and Phenylpropanoids 0.901 Styrylpyrones 0.603 Cinnamic acids and derivatives 0.622 Benzenoids 0.991 Phenol ethers 0.847 Anisoles 0.845 Anisoles 0.845 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 219.102 291 4.856 731122507053997125 731117624678551814 1978 +1 C25H26O13 [M + H]+ C25H27O13+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.999 Flavones 0.999 Phenylpropanoids and polyketides 0.998 Flavonoids 0.971 Flavonoid glycosides 0.964 Flavonoid C-glycosides 0.975 Flavonoid 8-C-glycosides 0.951 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Monosaccharides; Flavones; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid 8-C-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 535.145 291 4.856 731122581301566664 731117624716300554 1979 +8 C39H22O7 [M + K]+ C39H22KO7+ Polyketides 0.950 Polycyclic aromatic polyketides 0.561 Angucyclines 0.698 Benzenoids 0.997 Naphthalenes 0.692 Naphthalenes 0.692 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Alcohols and polyols; Phenols; Ethers; Organooxygen compounds; Secondary alcohols; Carbonyl compounds; Polyols; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 641.099 291 4.857 731122994226603325 731117624758243598 1980 +1 C27H30O14 [M + Na]+ C27H30NaO14+ Shikimates and Phenylpropanoids 1.000 Flavonoids 1.000 Flavones 0.998 Phenylpropanoids and polyketides 0.999 Flavonoids 0.994 Flavonoid glycosides 0.992 Flavonoid C-glycosides 0.990 Flavonoid 8-C-glycosides 0.702 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Disaccharides; Flavones; Acetals; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid 8-C-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 601.154 292 4.860 731122677606981513 731117624921821470 1984 +1 C21H37N5O10 [M + Na]+ C21H37N5NaO10+ Carbohydrates 0.867 Nucleosides 0.688 Cyanogenic glycosides 0.617 Organic oxygen compounds 1.000 Organooxygen compounds 0.997 Carbohydrates and carbohydrate conjugates 0.933 Glycosyl compounds 0.728 Glycosyl compounds 0.728 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Organooxygen compounds; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; Polyols; Allyl-type 1,3-dipolar organic compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Ketals; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 542.245 292 4.860 731122728806850824 731117624967958818 1985 +1 C18H25NO3 [M + H]+ C18H26NO3+ Alkaloids 0.988 Pseudoalkaloids (transamidation) 0.663 Piperidine alkaloids 0.193 Benzenoids 0.548 Benzenoids 0.548 Organic compounds; Organoheterocyclic compounds; Ketones; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 304.191 292 4.861 731122730325188884 731117625009901862 1986 +1 C19H31NO10 [M + H]+ C19H32NO10+ Amino acids and Peptides 0.984 Amino acid glycosides 0.992 Cyanogenic glycosides 0.994 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.992 Glycosyl compounds 0.965 Cyanogenic glycosides 0.673 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Cyanogenic glycosides; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 434.203 292 4.864 731122594526207233 731117625060233514 1987 +1 C19H28O10 [M + Na]+ C19H28NaO10+ Shikimates and Phenylpropanoids 0.949 Phenylethanoids (C6-C2) 0.978 Phenylethanoids 0.979 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.998 Disaccharides 0.980 Disaccharides 0.980 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 439.158 292 4.865 731122598816980252 731117625102176558 1988 +4 C38H53N3O11 [M + K]+ C38H53KN3O11+ Amino acids and Peptides 0.598 Oligopeptides 0.222 Pyrimidine nucleosides 0.125 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.993 Amino acids, peptides, and analogues 0.652 Amino acids and derivatives 0.644 Amino acids and derivatives 0.644 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Styrenes; Alcohols and polyols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty acid esters; Fatty amides; Amino acids and derivatives; Organic carbonic acids and derivatives; Carboxylic acid amides; Cinnamic acids and derivatives; Ureas; Carboxylic acid derivatives; Carboxylic acid esters; Acetals; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Oxanes; Benzene and substituted derivatives; Polyols; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 766.329 292 4.866 731122998009865551 731117625144119602 1989 +1 C26H28O14 [M + Na]+ C26H28NaO14+ Shikimates and Phenylpropanoids 0.998 Flavonoids 0.985 Flavones 0.993 Phenylpropanoids and polyketides 0.990 Flavonoids 0.806 Flavonoid glycosides 0.785 Flavonoid C-glycosides 0.861 Flavonoid C-glycosides 0.861 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Disaccharides; Flavones; Acetals; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 587.138 292 4.867 731122695529242678 731117625181868342 1990 +1 C18H39NO4 [M + H]+ C18H40NO4+ Fatty acids 1.000 Spingolipids 0.990 Sphingoid bases 0.996 Lipids and lipid-like molecules 0.887 Fatty Acyls 0.886 Fatty Acyls 0.886 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Monoalkylamines; Secondary alcohols; 1,2-aminoalcohols; Amines; Primary amines; Alkanolamines; Fatty Acyls; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 334.296 292 4.867 731122701963305070 731117625219617082 1991 +1 C27H30O16 [M + H]+ C27H31O16+ Shikimates and Phenylpropanoids 1.000 Flavonoids 1.000 Flavonols 0.988 Phenylpropanoids and polyketides 0.998 Flavonoids 0.999 Flavonoid glycosides 0.997 Flavonoid O-glycosides 0.997 Flavonoid-3-O-glycosides 0.974 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Catechols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Benzenediols; Disaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 3'-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid-3-O-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 611.162 292 4.867 731122999729530221 731117625257365822 1992 +1 C16H15NO3 [M + H]+ C16H16NO3+ Alkaloids 0.298 Small peptides 0.281 Anthranillic acid derivatives 0.394 Benzenoids 1.000 Benzene and substituted derivatives 0.999 Anilides 0.747 Aromatic anilides 0.820 Benzanilides 0.834 Organic compounds; Benzoic acids and derivatives; Benzamides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Anilides; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Phenylpropanoic acids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Aromatic anilides; Benzanilides; Chemical entities 270.113 292 4.872 731122676625514365 731117625299308866 1993 +1 C14H17NO5 [M + H]+ C14H18NO5+ Shikimates and Phenylpropanoids 0.903 Coumarins 0.844 Simple coumarins 0.392 Benzenoids 0.998 Benzene and substituted derivatives 0.704 Benzoic acids and derivatives 0.606 Benzoic acids and derivatives 0.606 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Benzoic acids and derivatives; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 280.119 292 4.872 731122681281191851 731117625374806342 1994 +1 C13H15NO6 [M + H]+ C13H16NO6+ Amino acids and Peptides 0.827 Small peptides 0.938 Dipeptides 0.331 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.998 Amino acids and derivatives 0.998 N-acyl-alpha amino acids 0.867 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; N-acyl-alpha amino acids; Alpha amino acids; Benzenoids; Amines; Organic oxides; Hydrocarbon derivatives; Amino acids; Aspartic acid and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 282.098 293 4.878 731122732967600415 731117625450303822 1997 +1 C28H32O16 [M + H]+ C28H33O16+ Shikimates and Phenylpropanoids 0.997 Flavonoids 0.993 Flavones 0.693 Phenylpropanoids and polyketides 0.976 Flavonoids 0.964 Flavonoid glycosides 0.966 Flavonoid O-glycosides 0.798 Flavonoid-3-O-glycosides 0.605 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Disaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; O-methylated flavonoids; 7-O-methylated flavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 1-benzopyrans; Flavonoid-3-O-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 625.178 293 4.879 731122611290840430 731117625488052562 1998 +1 C14H17NO7 [M + H]+ C14H18NO7+ Alkaloids 0.588 Tyrosine alkaloids 0.501 Phenylethylamines 0.265 Benzenoids 0.868 Benzene and substituted derivatives 0.692 Benzoic acids and derivatives 0.426 Methoxybenzoic acids and derivatives 0.653 M-methoxybenzoic acids and derivatives 0.526 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acids; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Methoxybenzoic acids and derivatives; M-methoxybenzoic acids and derivatives; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 312.109 293 4.879 731122753028956526 731117625567744346 2000 +1 C15H10O7 [M + H]+ C15H11O7+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.999 Flavonols 0.974 Phenylpropanoids and polyketides 0.994 Flavonoids 0.991 Flavones 0.979 Flavonols 0.928 Flavonols 0.928 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonols; Benzenediols; Flavones; Benzene and substituted derivatives; Polyols; Benzenoids; 3-hydroxyflavonoids; 3'-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 303.051 293 4.882 731122595088243985 731117625605493086 2001 +1 C15H8O7 [M + H]+ C15H9O7+ Shikimates and Phenylpropanoids 0.697 Isoflavonoids 0.266 Anthraquinones and anthrones 0.169 Organoheterocyclic compounds 0.838 Benzopyrans 0.816 1-benzopyrans 0.793 Chromones 0.546 Chromones 0.546 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Pyranones and derivatives; Polyols; Benzenoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 301.035 293 4.885 731122612142284164 731117625643241826 2002 +1 C21H20O12 [M + H]+ C21H21O12+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.999 Flavonols 0.996 Phenylpropanoids and polyketides 0.996 Flavonoids 0.997 Flavonoid glycosides 0.991 Flavonoid O-glycosides 0.991 Flavonoid-3-O-glycosides 0.668 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Catechols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Flavonols; Benzenediols; Hexoses; Monosaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 3'-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid-3-O-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 465.103 293 4.885 731122613924863375 731117625676796262 2003 +1 C28H33N3O11 [M + K]+ C28H33KN3O11+ Shikimates and Phenylpropanoids 0.787 Coumarins 0.583 Simple coumarins 0.697 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.983 Glycosyl compounds 0.947 Phenolic glycosides 0.745 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Pyranones and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 626.172 293 4.885 731122621344587234 731117625718739306 2004 +1 C27H30O16 [M + Na]+ C27H30NaO16+ Shikimates and Phenylpropanoids 1.000 Flavonoids 1.000 Flavonols 0.986 Phenylpropanoids and polyketides 0.998 Flavonoids 0.999 Flavonoid glycosides 0.998 Flavonoid O-glycosides 0.997 Flavonoid-3-O-glycosides 0.977 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Catechols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Benzenediols; Disaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 3'-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid-3-O-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 633.143 293 4.885 731122633302547989 731117625790042478 2005 +1 C13H18N2O [M + H]+ C13H19N2O+ Alkaloids 0.993 Ornithine alkaloids 1.000 Polyamines 1.000 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.973 Amino acids and derivatives 0.973 Amino acids and derivatives 0.973 Organic compounds; Amino acids, peptides, and analogues; Styrenes; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monoalkylamines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Primary amines; Cinnamic acid amides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 219.150 293 4.888 731122621831126510 731117625831985522 2007 +3 C22H43N9O4 [M + Na]+ C22H43N9NaO4+ Amino acids and Peptides 0.805 Oligopeptides 0.560 Tripeptides 0.486 Organic acids and derivatives 0.854 Carboxylic acids and derivatives 0.784 Amino acids, peptides, and analogues 0.799 Amino acids and derivatives 0.782 Alpha amino acid amides 0.527 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Dialkyl ethers; Secondary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; Amines; Primary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 520.334 294 4.895 731122757357478296 731117625869734262 2008 +1 C10H7NO6S [M + K]+ C10H7KNO6S+ Alkaloids 0.312 β-lactams 0.107 Anthranillic acid derivatives 0.058 Organoheterocyclic compounds 0.814 Benzodioxoles 0.663 Benzodioxoles 0.663 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Nitrobenzenes; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Organic nitro compounds; Carboxylic acids; Organic oxoazanium compounds; Acetals; Carbonyl compounds; Benzenoids; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Propargyl-type 1,3-dipolar organic compounds; Organic oxides; C-nitro compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Nitroaromatic compounds; Organic nitrogen compounds; Chemical entities 307.962 294 4.898 731122641867316860 731117625987174782 2011 +1 C20H27NO8 [M + H]+ C20H28NO8+ Amino acids and Peptides 0.856 Amino acid glycosides 0.855 Cyanogenic glycosides 0.868 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.966 Monosaccharides 0.954 Hexoses 0.832 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Styrenes; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 410.182 294 4.900 731122644144823943 731117626024923522 2012 +1 C19H25NO8 [M + H]+ C19H26NO8+ Amino acids and Peptides 0.985 Amino acid glycosides 0.998 Cyanogenic glycosides 0.998 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.995 Glycosyl compounds 0.958 Cyanogenic glycosides 0.652 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Cyanogenic glycosides; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 396.166 294 4.901 731122619545230786 731117626066866566 2013 +1 C12H18O9 [M + H]+ C12H19O9+ Polyketides 0.591 Phloroglucinols 0.374 Acyl phloroglucinols 0.683 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.992 Monosaccharides 0.908 Hexoses 0.796 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Monocarboxylic acids and derivatives; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 307.103 294 4.901 731122627162086900 731117626108809610 2014 +1 C18H21NO3 [M + H]+ C18H22NO3+ Alkaloids 1.000 Tyrosine alkaloids 1.000 Isoquinoline alkaloids 0.993 Organoheterocyclic compounds 0.994 Isoquinolines and derivatives 0.715 Benzylisoquinolines 0.830 Benzylisoquinolines 0.830 Organic compounds; Organoheterocyclic compounds; Benzylisoquinolines; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Dialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Secondary amines; Isoquinolines and derivatives; Tetrahydroisoquinolines; 1-phenyltetrahydroisoquinolines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 300.160 294 4.905 731122629057912319 731117626146558350 2015 +1 C22H39NO13 [M + H]+ C22H40NO13+ Amino acids and Peptides 0.975 Amino acid glycosides 0.992 Cyanogenic glycosides 0.996 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.999 Glycosyl compounds 0.987 Cyanogenic glycosides 0.840 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 526.250 294 4.906 731122635739438659 731117626188501394 2016 +1 C17H25NO11 [M + H]+ C17H26NO11+ Amino acids and Peptides 0.892 Amino acid glycosides 0.992 Cyanogenic glycosides 0.994 Lipids and lipid-like molecules 0.453 Prenol lipids 0.489 Terpene glycosides 0.523 Terpene glycosides 0.523 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Hexoses; Monosaccharides; Monoterpenoids; Iridoids and derivatives; Acetals; Secondary alcohols; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 420.151 294 4.906 731122632748899850 731117626226250134 2017 +1 C14H25NO9 [M + H]+ C14H26NO9+ Amino acids and Peptides 0.998 Amino acid glycosides 1.000 Cyanogenic glycosides 1.000 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.995 Glycosyl compounds 0.950 Cyanogenic glycosides 0.947 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Fatty Acyls; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 352.161 294 4.907 731122669923016477 731117626272387482 2018 +1 C17H26O8 [M + H]+ C17H27O8+ Terpenoids 0.928 Monoterpenoids 0.637 Secoiridoid monoterpenoids 0.363 Lipids and lipid-like molecules 0.740 Prenol lipids 0.602 Terpene glycosides 0.590 Terpene glycosides 0.590 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Monocarboxylic acids and derivatives; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 359.170 294 4.908 731122633772310048 731117626314330526 2019 +1 C13H20O3 [M + H]+ C13H21O3+ Terpenoids 0.989 Apocarotenoids 0.961 Apocarotenoids(ε-) 0.979 Lipids and lipid-like molecules 0.786 Prenol lipids 0.776 Sesquiterpenoids 0.688 Sesquiterpenoids 0.688 Organic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Tertiary alcohols; Carbonyl compounds; Cyclic ketones; Organic oxides; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 225.149 294 4.908 731122635504557622 731117626352079266 2020 +1 C20H31NO14 [M + H]+ C20H32NO14+ Terpenoids 0.707 Monoterpenoids 0.931 Terpenoid tetrahydroisoquinoline alkaloids 0.250 Lipids and lipid-like molecules 0.714 Prenol lipids 0.758 Terpene glycosides 0.667 Terpene glycosides 0.667 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Monoterpenoids; Bicyclic monoterpenoids; Iridoids and derivatives; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Methyl esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Vinylogous esters; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 510.180 295 4.908 731122668199157511 731117626389828006 2021 +1 C16H26O8 [M - H2O + H]+ C16H25O7+ Terpenoids 0.911 Monoterpenoids 0.563 Secoiridoid monoterpenoids 0.518 Lipids and lipid-like molecules 0.969 Prenol lipids 0.870 Terpene glycosides 0.611 Terpene glycosides 0.611 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hexoses; Monosaccharides; Monoterpenoids; Monocyclic monoterpenoids; Acetals; Secondary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Terpene glycosides; Polyols; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 329.160 295 4.909 731122638365072986 731117626503074226 2024 +1 C12H17NO2 [M + H]+ C12H18NO2+ Alkaloids 0.845 Lysine alkaloids 0.720 Piperidine alkaloids 0.287 Organoheterocyclic compounds 0.805 Lactams 0.508 Lactams 0.508 Organic compounds; Organoheterocyclic compounds; Lactams; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 208.134 295 4.909 731122670543773480 731117626427576746 2022 +1 C16H26O8 [M + H3N + H]+ C16H30NO8+ Terpenoids 0.897 Apocarotenoids 0.421 Secoiridoid monoterpenoids 0.434 Lipids and lipid-like molecules 0.970 Prenol lipids 0.817 Terpene glycosides 0.500 Terpene glycosides 0.500 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hexoses; Monosaccharides; Monocyclic monoterpenoids; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Polyols; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 364.197 295 4.909 731122673601421127 731117626540822966 2025 +3 C17H18N4O2 [M + H]+ C17H19N4O2+ Alkaloids 0.602 Tryptophan alkaloids 0.221 Benzodiazepine alkaloids 0.071 Benzenoids 0.940 Benzenoids 0.940 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 311.149 295 4.909 731122674478030674 731117626465325486 2023 +1 C22H24N2O5 [M + H]+ C22H25N2O5+ Amino acids and Peptides 0.620 Phenylpropanoids (C6-C3) 0.182 Cinnamic acid amides 0.158 Phenylpropanoids and polyketides 0.800 Cinnamic acids and derivatives 0.796 Cinnamic acids and derivatives 0.796 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 397.176 295 4.910 731122637765287503 731117626654069186 2028 +2 C15H9N5O4 [M + H]+ C15H10N5O4+ Alkaloids 0.697 Anthranilic acid alkaloids 0.657 Anthranillic acid derivatives 0.112 Benzenoids 0.993 Benzene and substituted derivatives 0.764 Benzoic acids and derivatives 0.561 Benzoic acids 0.502 Benzoic acids 0.502 Organic compounds; Organoheterocyclic compounds; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Azoles; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Benzoic acids; Vinylogous amides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 324.072 295 4.910 731122651455495845 731117626616320446 2027 +1 C21H34O12 [M + Na]+ C21H34NaO12+ Terpenoids 0.763 Monoterpenoids 0.726 Secoiridoid monoterpenoids 0.272 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.983 Disaccharides 0.879 Disaccharides 0.879 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 501.195 295 4.910 731122676503879537 731117626696012230 2029 +1 C16H23NO9 [M + H]+ C16H24NO9+ Amino acids and Peptides 0.996 Amino acid glycosides 1.000 Cyanogenic glycosides 0.999 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.964 Glycosyl compounds 0.754 Cyanogenic glycosides 0.933 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Cyanogenic glycosides; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 374.145 295 4.912 731122687824306139 731117626733760970 2030 +1 C13H18O2 [M + H]+ C13H19O2+ Terpenoids 0.982 Apocarotenoids 0.723 Apocarotenoids(ε-) 0.849 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbonyl compounds 0.955 Ketones 0.948 Cyclohexenones 0.585 Organic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Carbonyl compounds; Cyclic ketones; Organic oxides; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 207.138 295 4.912 731122653368098479 731117626771509710 2031 +1 C16H26O8 [M + Na]+ C16H26NaO8+ Terpenoids 0.557 Monoterpenoids 0.674 Fatty acyl glycosides of mono- and disaccharides 0.429 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.989 Monosaccharides 0.981 Hexoses 0.910 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Polyols; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 369.152 295 4.913 731122654391508670 731117626809258450 2032 +2 C21H34O12 [M + H3N + H]+ C21H38NO12+ Terpenoids 0.976 Monoterpenoids 0.861 Pinane monoterpenoids 0.398 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.996 Disaccharides 0.930 Disaccharides 0.930 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Lactones; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Disaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Tetrahydrofurans; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 496.239 295 4.913 731122666370440951 731117626847007190 2033 +1 C15H15NO3 [M + H]+ C15H16NO3+ Alkaloids 0.727 Anthranilic acid alkaloids 0.382 Anthranillic acid derivatives 0.188 Benzenoids 0.999 Benzene and substituted derivatives 0.989 Anilides 0.758 Aromatic anilides 0.614 Benzanilides 0.582 Organic compounds; Alkyl aryl ethers; Phenols; Benzoic acids and derivatives; Benzamides; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Anilides; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Aromatic anilides; Benzanilides; Phenoxy compounds; Chemical entities 258.113 295 4.914 731122645717687954 731117626888950234 2034 +1 C21H25NO8 [M + Na]+ C21H25NNaO8+ Amino acids and Peptides 0.837 Amino acid glycosides 0.934 Cyanogenic glycosides 0.959 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.998 Monosaccharides 0.962 Hexoses 0.816 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 442.148 295 4.916 731122640810352229 731117626926698974 2035 +1 C15H26N4O7 [M + Na]+ C15H26N4NaO7+ Carbohydrates 0.530 Aminosugars and aminoglycosides 0.170 Cyanogenic glycosides 0.224 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.996 Monosaccharides 0.973 Hexoses 0.817 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Imidazoles; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Azoles; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; Glycosylamines; O-glycosyl compounds; Polyols; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 397.169 295 4.916 731122673156824892 731117626964447714 2036 +1 C25H45N9O10 [M + K]+ C25H45KN9O10+ Amino acids and Peptides 0.516 Amino acid glycosides 0.414 Cyanogenic glycosides 0.604 Lipids and lipid-like molecules 0.855 Saccharolipids 0.761 Saccharolipids 0.761 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Polyols; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 670.292 295 4.920 731122717289291974 731117627006390758 2037 +1 C16H21NO6 [M + H]+ C16H22NO6+ Amino acids and Peptides 0.579 Cyclic polyketides 0.609 Depsides and depsidones 0.117 Organic acids and derivatives 0.979 Carboxylic acids and derivatives 0.921 Amino acids, peptides, and analogues 0.559 Amino acids and derivatives 0.557 Valine and derivatives 0.569 Organic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Valine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 324.145 295 4.921 731122665460276971 731117627044139498 2038 +1 C21H27NO4 [M + H]+ C21H28NO4+ Alkaloids 1.000 Tyrosine alkaloids 1.000 Isoquinoline alkaloids 0.954 Organoheterocyclic compounds 0.994 Isoquinolines and derivatives 0.965 Benzylisoquinolines 0.992 Benzylisoquinolines 0.992 Organic compounds; Organoheterocyclic compounds; Benzylisoquinolines; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Isoquinolines and derivatives; Tetrahydroisoquinolines; Aralkylamines; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 358.202 295 4.922 731122679985151904 731117627081888238 2039 +1 C21H29NO5 [M + H]+ C21H30NO5+ Alkaloids 0.961 Tyrosine alkaloids 0.995 Phenylethylamines 0.820 Organic acids and derivatives 0.436 Carboxylic acids and derivatives 0.575 Amino acids, peptides, and analogues 0.502 Amino acids and derivatives 0.503 Amino acids and derivatives 0.503 Organic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Ethers; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carbonyl compounds; Dialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Secondary amines; Aralkylamines; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 376.212 295 4.922 731122690487689214 731117627123831282 2040 +1 C14H22O9 [M + Na]+ C14H22NaO9+ Terpenoids 0.400 Monoterpenoids 0.417 Fatty acyl glycosides of mono- and disaccharides 0.398 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.974 Glycosyl compounds 0.871 O-glycosyl compounds 0.862 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 357.116 295 4.922 731122669541334805 731117627161580022 2041 +1 C21H30O9 [M + H3N + H]+ C21H34NO9+ Terpenoids 0.975 Sesquiterpenoids 0.862 Guaiane sesquiterpenoids 0.507 Lipids and lipid-like molecules 0.891 Prenol lipids 0.816 Terpene glycosides 0.622 Terpene glycosides 0.622 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Terpene lactones; Hexoses; Monosaccharides; Sesquiterpene lactones; Sesquiterpenoids; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 444.223 295 4.923 731122688369565670 731117627199328762 2042 +1 C24H22O14 [M + H]+ C24H23O14+ Shikimates and Phenylpropanoids 0.981 Flavonoids 0.896 Flavones 0.744 Phenylpropanoids and polyketides 0.902 Flavonoids 0.670 Flavonoid glycosides 0.727 Flavonoid C-glycosides 0.586 Flavonoid C-glycosides 0.586 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Carboxylic acids; Monosaccharides; Flavones; Secondary alcohols; Flavonoid C-glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; C-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 535.109 295 4.924 731122679741882260 731117627279020546 2044 +1 C15H20O4 [M + H]+ C15H21O4+ Terpenoids 0.990 Sesquiterpenoids 0.957 Guaiane sesquiterpenoids 0.244 Lipids and lipid-like molecules 0.798 Prenol lipids 0.783 Terpene lactones 0.659 Sesquiterpene lactones 0.687 Sesquiterpene lactones 0.687 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Alcohols and polyols; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Gamma butyrolactones; Terpene lactones; Cyclic alcohols and derivatives; Sesquiterpene lactones; Sesquiterpenoids; Secondary alcohols; Carbonyl compounds; Tetrahydrofurans; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 265.144 295 4.924 731122682052943798 731117627316769286 2045 +1 C21H30O9 [M + H]+ C21H31O9+ Terpenoids 0.973 Sesquiterpenoids 0.860 Guaiane sesquiterpenoids 0.459 Lipids and lipid-like molecules 0.926 Prenol lipids 0.844 Terpene glycosides 0.627 Terpene glycosides 0.627 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Terpene lactones; Cyclic alcohols and derivatives; Hexoses; Monosaccharides; Sesquiterpene lactones; Sesquiterpenoids; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 427.197 295 4.925 731122691603374089 731117627358712330 2046 +2 C15H22O5 [M + C2H3N + H]+ C17H26NO5+ Polyketides 0.322 Sesquiterpenoids 0.287 Bisabolane sesquiterpenoids 0.386 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Alcohols and polyols 0.849 Secondary alcohols 0.681 Secondary alcohols 0.681 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Carboxylic acids and derivatives; Organooxygen compounds; Secondary alcohols; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 324.181 296 4.925 731122695374053413 731117627400655374 2047 +1 C23H37NO9 [M + H]+ C23H38NO9+ Polyketides 0.231 Linear polyketides 0.771 Open-chain polyketides 0.686 Lipids and lipid-like molecules 0.863 Fatty Acyls 0.828 Fatty amides 0.585 Fatty amides 0.585 Organic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 472.255 296 4.927 731122698465255511 731117627438404114 2048 +1 C20H21NO4 [M + H]+ C20H22NO4+ Alkaloids 1.000 Tyrosine alkaloids 1.000 Phenethylisoquinoline alkaloids 0.507 Alkaloids and derivatives 0.790 Aporphines 0.556 Aporphines 0.556 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Phenanthrenes and derivatives; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Aporphines; Carbonyl compounds; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tertiary amines; Cyclic ketones; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 340.155 296 4.927 731122703297093763 731117627476152854 2049 +1 C21H31NO11 [M + H]+ C21H32NO11+ Amino acids and Peptides 0.456 Amino acid glycosides 0.522 Cyanogenic glycosides 0.749 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.900 Glycosyl compounds 0.859 O-glycosyl compounds 0.878 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 474.198 296 4.928 731122704437944462 731117627513901594 2050 +3 C19H32O8 [M + Na]+ C19H32NaO8+ Terpenoids 0.958 Apocarotenoids 0.969 Megastigmanes 0.979 Lipids and lipid-like molecules 0.859 Fatty Acyls 0.531 Fatty acyl glycosides 0.530 Fatty acyl glycosides of mono- and disaccharides 0.556 Fatty acyl glycosides of mono- and disaccharides 0.556 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Aldehydes; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Sesquiterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyclic ketones; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 411.200 296 4.932 731122765230186963 731117627551650334 2051 +1 C20H27NO7 [M + H]+ C20H28NO7+ Amino acids and Peptides 0.954 Amino acid glycosides 0.949 Cyanogenic glycosides 0.963 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.974 Monosaccharides 0.725 Hexoses 0.615 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Styrenes; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 394.187 296 4.934 731122672192134960 731117627593593378 2052 +2 C17H12Cl2O6 [M + H]+ C17H13Cl2O6+ Polyketides 0.989 Aromatic polyketides 0.981 Depsides and depsidones 0.879 Organoheterocyclic compounds 0.947 Benzofurans 0.515 Benzofurans 0.515 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Benzofurans; Organooxygen compounds; Aryl chlorides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Organochlorides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Dioxepines; 1,4-dioxepines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 383.007 296 4.935 731122696800116813 731117627631342118 2053 +3 C17H20N6O5 [M + Na]+ C17H20N6NaO5+ Carbohydrates 0.687 Anthranilic acid alkaloids 0.947 Quinazoline alkaloids 0.637 Organoheterocyclic compounds 0.999 Pteridines and derivatives 0.689 Alloxazines and isoalloxazines 0.914 Flavins 0.626 Flavins 0.626 Organic compounds; Organoheterocyclic compounds; Pyrazines; Pyrimidines and pyrimidine derivatives; Pteridines and derivatives; Alcohols and polyols; Lactams; Organic acids and derivatives; Organonitrogen compounds; Primary alcohols; Pyrimidones; Organooxygen compounds; Alloxazines and isoalloxazines; Azoles; Quinoxalines; Flavins; Diazines; Secondary alcohols; Polyols; Benzenoids; Vinylogous amides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Diazanaphthalenes; Benzodiazines; Chemical entities 411.141 296 4.936 731122720464380127 731117627669090858 2054 +1 C14H16O9 [M + H3N + H]+ C14H20NO9+ Shikimates and Phenylpropanoids 0.840 Phenylpropanoids (C6-C3) 0.397 Cinnamic acids and derivatives 0.420 Phenylpropanoids and polyketides 0.599 Cinnamic acids and derivatives 0.486 Hydroxycinnamic acids and derivatives 0.663 Coumaric acids and derivatives 0.635 Coumaric acids and derivatives 0.635 Organic compounds; Coumaric acids and derivatives; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Benzoic acids and derivatives; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Hydroxybenzoic acid derivatives; Gallic acid and derivatives; Hydroxycinnamic acids and derivatives; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Methoxybenzoic acids and derivatives; M-methoxybenzoic acids and derivatives; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 346.114 296 4.937 731122694266757141 731117627706839598 2055 +2 C15H17Cl2N5O3 [M + K]+ C15H17Cl2KN5O3+ Amino acids and Peptides 0.405 Oligopeptides 0.566 Cyclamides 0.029 Benzenoids 0.938 Benzene and substituted derivatives 0.759 Halobenzenes 0.713 Chlorobenzenes 0.700 Chlorobenzenes 0.700 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Aryl chlorides; Carboxylic acid derivatives; Chlorobenzenes; Organochlorides; Benzene and substituted derivatives; Benzenoids; Amines; Aryl halides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 424.033 296 4.937 731122688700915698 731117627744588338 2056 +3 C20H15ClO5 [M + K]+ C20H15ClKO5+ Shikimates and Phenylpropanoids 0.926 Coumarins 0.369 Simple coumarins 0.088 Organoheterocyclic compounds 0.871 Benzopyrans 0.587 1-benzopyrans 0.568 1-benzopyrans 0.568 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Pyrans; Benzopyrans; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organooxygen compounds; Pyranones and derivatives; Aryl chlorides; Chlorobenzenes; Monocarboxylic acids and derivatives; Carboxylic acids; Organochlorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl halides; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 409.026 296 4.937 731122718480474324 731117627782337078 2057 +1 C27H37N5O11 [M + Na]+ C27H37N5NaO11+ Amino acids and Peptides 0.342 Nucleosides 0.159 Pyrimidine nucleosides 0.092 Organic acids and derivatives 0.974 Carboxylic acids and derivatives 0.943 Amino acids, peptides, and analogues 0.632 Amino acids and derivatives 0.629 Amino acids and derivatives 0.629 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Fatty Acyls; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 630.240 296 4.938 731122699652243555 731117627862028862 2059 +1 C14H16O9 [M + Na]+ C14H16NaO9+ Shikimates and Phenylpropanoids 0.971 Phenolic acids (C6-C1) 0.814 Gallotannins 0.272 Benzenoids 0.999 Benzene and substituted derivatives 0.999 Benzoic acids and derivatives 0.991 Hydroxybenzoic acid derivatives 0.982 Galloyl esters 0.567 Organic compounds; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Benzoic acids and derivatives; Methoxyphenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Hydroxybenzoic acid derivatives; Gallic acid and derivatives; Benzoic acid esters; Benzene and substituted derivatives; Phenol ethers; Methoxybenzoic acids and derivatives; M-methoxybenzoic acids and derivatives; Benzenoids; Galloyl esters; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; m-Hydroxybenzoic acid esters; p-Hydroxybenzoic acid esters; p-Hydroxybenzoic acid alkyl esters; Phenoxy compounds; Chemical entities 351.069 296 4.938 731122722670584061 731117627820085818 2058 +1 C30H32O18 [M + Na]+ C30H32NaO18+ Shikimates and Phenylpropanoids 0.999 Flavonoids 0.964 Flavones 0.993 Phenylpropanoids and polyketides 0.995 Flavonoids 0.812 Flavonoid glycosides 0.827 Flavonoid C-glycosides 0.831 Flavonoid C-glycosides 0.831 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Dicarboxylic acids and derivatives; Pyranones and derivatives; Carboxylic acid derivatives; Flavonoid glycosides; Dialkyl ethers; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Flavones; Acetals; Secondary alcohols; Flavonoid C-glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 703.149 296 4.939 731122802353971824 731117627937526342 2061 +1 C26H37NO8 [M + H]+ C26H38NO8+ Alkaloids 0.650 Tyrosine alkaloids 0.750 Isoquinoline alkaloids 0.168 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.655 Glycosyl compounds 0.560 O-glycosyl compounds 0.555 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monosaccharides; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 492.260 296 4.940 731122740336992565 731117627979469386 2062 +1 C20H33NO11 [M + H]+ C20H34NO11+ Shikimates and Phenylpropanoids 0.698 Amino acid glycosides 0.746 Cyanogenic glycosides 0.779 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.999 Disaccharides 0.989 Disaccharides 0.989 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 464.213 296 4.941 731122960852526241 731117628021412430 2063 +1 C14H22N6O6 [M + H]+ C14H23N6O6+ Carbohydrates 0.987 Nucleosides 0.977 Purine nucleosides 0.780 Nucleosides, nucleotides, and analogues 0.781 Purine nucleosides 0.525 Purine nucleosides 0.525 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrimidines and pyrimidine derivatives; Imidazoles; Alcohols and polyols; Purines and purine derivatives; Organonitrogen compounds; Primary alcohols; Nucleosides, nucleotides, and analogues; Pyrimidones; Organooxygen compounds; Azoles; Purine nucleosides; Aminopyrimidines and derivatives; Diazines; Pentoses; Monosaccharides; Secondary alcohols; Imidazopyrimidines; Glycosyl compounds; Glycosylamines; Polyols; Substituted imidazoles; N-substituted imidazoles; Amines; Primary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 371.168 297 4.942 731122696351326273 731117628059161170 2064 +1 C19H28O8 [M + H]+ C19H29O8+ Terpenoids 0.968 Apocarotenoids 0.783 Megastigmanes 0.634 Lipids and lipid-like molecules 0.827 Prenol lipids 0.615 Sesquiterpenoids 0.721 Sesquiterpenoids 0.721 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Sesquiterpenoids; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyclic ketones; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 385.186 297 4.943 731122979051611391 731117628105298518 2065 +1 C16H29NO7 [M + H]+ C16H30NO7+ Fatty acids 0.709 Fatty acyl glycosides 0.725 Cyanogenic glycosides 0.351 Lipids and lipid-like molecules 0.906 Fatty Acyls 0.937 Fatty acyl glycosides 0.809 Alkyl glycosides 0.579 Alkyl glycosides 0.579 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Monoalkylamines; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Polyols; Amines; Primary amines; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 348.202 297 4.943 731122759299441058 731117628143047258 2066 +1 C30H32O18 [M + H]+ C30H33O18+ Shikimates and Phenylpropanoids 0.999 Flavonoids 0.997 Flavones 0.998 Phenylpropanoids and polyketides 0.989 Flavonoids 0.978 Flavonoid glycosides 0.977 Flavonoid O-glycosides 0.573 Flavonoid-7-O-glycosides 0.590 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Carboxylic acid derivatives; Flavonoid glycosides; Dialkyl ethers; Carboxylic acid esters; Disaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Flavonoid C-glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid-7-O-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 681.167 297 4.944 731122755520373130 731117628218544734 2067 +1 C22H22N2O7 [M + H]+ C22H23N2O7+ Amino acids and Peptides 0.567 Coumarins 0.057 Simple coumarins 0.076 Benzenoids 0.989 Phenol ethers 0.830 Anisoles 0.813 Anisoles 0.813 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Lactams; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 427.151 297 4.947 731122711907999920 731117628260487778 2069 +1 C28H38O14 [M + Na]+ C28H38NaO14+ Terpenoids 0.958 Monoterpenoids 0.986 Secoiridoid monoterpenoids 0.491 Lipids and lipid-like molecules 0.918 Prenol lipids 0.708 Terpene glycosides 0.726 Iridoid O-glycosides 0.743 Iridoid O-glycosides 0.743 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Styrenes; Aromatic monoterpenoids; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Prenol lipids; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Hexoses; Monosaccharides; Monoterpenoids; Bicyclic monoterpenoids; Iridoids and derivatives; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Vinylogous esters; Fatty Acyls; Organic oxides; Iridoid O-glycosides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 621.216 297 4.947 731122737812021546 731117628298236518 2070 +1 C23H41NO11 [M + H]+ C23H42NO11+ Fatty acids 0.855 Fatty acyl glycosides 0.536 Cyanogenic glycosides 0.479 Lipids and lipid-like molecules 0.901 Fatty Acyls 0.898 Fatty acyl glycosides 0.522 Fatty acyl glycosides 0.522 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty acid esters; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Disaccharides; Acetals; Secondary alcohols; Secondary carboxylic acid amides; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 508.276 297 4.949 731122984848139540 731117628335985258 2071 +1 C29H36N2O11 [M + H]+ C29H37N2O11+ Alkaloids 0.838 Amino acid glycosides 0.429 Cyanogenic glycosides 0.511 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.991 Monosaccharides 0.942 Hexoses 0.743 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Styrenes; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 589.240 297 4.950 731122774856114707 731117628419871346 2073 +1 C13H14O3 [M + H]+ C13H15O3+ Shikimates and Phenylpropanoids 0.526 Phenylpropanoids (C6-C3) 0.532 Cinnamic acids and derivatives 0.470 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.689 Alkyl aryl ethers 0.585 Alkyl aryl ethers 0.585 Organic compounds; Alkyl aryl ethers; Ethers; Organooxygen compounds; Carbonyl compounds; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 219.102 297 4.951 731122702445650040 731117628507951738 2075 +1 C26H34O11 [M + H]+ C26H35O11+ Shikimates and Phenylpropanoids 0.999 Lignans 0.992 Arylnaphthalene and aryltetralin lignans 1.000 Lignans, neolignans and related compounds 0.963 Lignan glycosides 0.974 Lignan glycosides 0.974 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Tetralins; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Primary alcohols; Organooxygen compounds; Lignans, neolignans and related compounds; Hexoses; Lignan glycosides; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Aryltetralin lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 523.218 297 4.952 731122743600161089 731117628545700478 2076 +1 C26H34O11 [M + H3N + H]+ C26H38NO11+ Shikimates and Phenylpropanoids 1.000 Lignans 0.992 Arylnaphthalene and aryltetralin lignans 1.000 Lignans, neolignans and related compounds 0.962 Lignan glycosides 0.975 Lignan glycosides 0.975 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Tetralins; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Primary alcohols; Organooxygen compounds; Lignans, neolignans and related compounds; Hexoses; Lignan glycosides; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Aryltetralin lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 540.245 297 4.952 731122745063973196 731117628621197958 2078 +2 C21H34O11 [M + H3N + H]+ C21H38NO11+ Terpenoids 0.941 Monoterpenoids 0.661 Secoiridoid monoterpenoids 0.539 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.997 Disaccharides 0.923 Disaccharides 0.923 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Lactones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Disaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 480.245 297 4.953 731122720523100393 731117628658946698 2079 +2 C22H41N5O7 [M + Na]+ C22H41N5NaO7+ Carbohydrates 0.695 Aminosugars and aminoglycosides 0.351 Tripeptides 0.512 Organic acids and derivatives 0.945 Carboxylic acids and derivatives 0.941 Amino acids, peptides, and analogues 0.768 Amino acids and derivatives 0.760 N-acyl-alpha amino acids and derivatives 0.554 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Monosaccharides; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 510.292 297 4.954 731122780174492202 731117628738638482 2081 +1 C21H36O11 [M + Na]+ C21H36NaO11+ Terpenoids 0.957 Monoterpenoids 0.733 Megastigmanes 0.278 Lipids and lipid-like molecules 0.813 Prenol lipids 0.621 Terpene glycosides 0.542 Terpene glycosides 0.542 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Tetrahydrofurans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 487.216 297 4.955 731122747442143574 731117628776387222 2082 +1 C20H24N2O7S [M + H]+ C20H25N2O7S+ Alkaloids 0.923 Tyrosine alkaloids 0.906 Isoquinoline alkaloids 0.201 Organic acids and derivatives 0.961 Carboxylic acids and derivatives 0.909 Amino acids, peptides, and analogues 0.514 Amino acids and derivatives 0.515 Amino acids and derivatives 0.515 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Thioethers; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 437.139 297 4.958 731122810281206413 731117628814135962 2083 +1 C19H23NO5 [M + H]+ C19H24NO5+ Alkaloids 1.000 Tyrosine alkaloids 1.000 Isoquinoline alkaloids 0.944 Organoheterocyclic compounds 0.830 Isoquinolines and derivatives 0.822 Benzylisoquinolines 0.945 Benzylisoquinolines 0.945 Organic compounds; Organoheterocyclic compounds; Benzylisoquinolines; Alkyl aryl ethers; Phenols; Catechols; Anisoles; Methoxyphenols; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzenediols; Dialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Secondary amines; Isoquinolines and derivatives; Tetrahydroisoquinolines; Aralkylamines; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 346.165 298 4.960 731122784700146253 731117628856079006 2084 +1 C12H15NO4 [M + H]+ C12H16NO4+ Amino acids and Peptides 0.804 Small peptides 0.317 Aminoacids 0.048 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.995 Amino acids, peptides, and analogues 0.981 Amino acids and derivatives 0.979 Alpha amino acid esters 0.820 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Alpha amino acid esters; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Methyl esters; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Valine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 238.108 298 4.961 731122706363130009 731117628893827746 2085 +1 C12H17NO5 [M + H]+ C12H18NO5+ Polyketides 0.626 Cyclic polyketides 0.805 2-pyrone derivatives 0.597 Organic acids and derivatives 0.982 Carboxylic acids and derivatives 0.921 Amino acids, peptides, and analogues 0.556 Amino acids and derivatives 0.553 Amino acids and derivatives 0.553 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Methyl esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 256.118 298 4.961 731122755457458553 731117628931576486 2086 +1 C27H39NO8 [M + H]+ C27H40NO8+ Alkaloids 0.575 Tyrosine alkaloids 0.792 Isoquinoline alkaloids 0.248 Benzenoids 0.890 Phenol ethers 0.572 Phenol ethers 0.572 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 506.275 298 4.963 731122816807543470 731117628969325226 2087 +6 C24H34N2O4S3 [M + H]+ C24H35N2O4S3+ Amino acids and Peptides 0.816 Small peptides 0.314 Dipeptides 0.053 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.992 Amino acids, peptides, and analogues 0.945 Amino acids and derivatives 0.939 N-acyl-alpha amino acids and derivatives 0.664 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Sulfenyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 511.177 298 4.965 731122821819736810 731117629049017010 2089 +1 C18H24N2O6S [M + H]+ C18H25N2O6S+ Amino acids and Peptides 0.647 Phenylpropanoids (C6-C3) 0.419 Cinnamic acids and derivatives 0.140 Phenylpropanoids and polyketides 0.541 Cinnamic acids and derivatives 0.516 Cinnamic acids and derivatives 0.516 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Styrenes; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 397.144 298 4.965 731123898958952084 731117629124514490 2091 +1 C25H26F3N5O3S [M + H]+ C25H27F3N5O3S+ Amino acids and Peptides 0.322 Oligopeptides 0.011 Cyclamides 0.022 Benzenoids 0.944 Benzene and substituted derivatives 0.906 Trifluoromethylbenzenes 0.646 Trifluoromethylbenzenes 0.646 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Alkyl fluorides; Carboxylic acid derivatives; Organofluorides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Alkyl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Trifluoromethylbenzenes; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 534.180 298 4.968 731122837737120527 731117629317452490 2095 +1 C17H26N2O3 [M + H]+ C17H27N2O3+ Amino acids and Peptides 0.518 Small peptides 0.154 Dipeptides 0.055 Organic acids and derivatives 0.990 Carboxylic acids and derivatives 0.987 Amino acids, peptides, and analogues 0.723 Amino acids and derivatives 0.717 Amino acids and derivatives 0.717 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 307.202 298 4.969 731122823317103344 731117629359395534 2097 +1 C40H55NO13 [M + Na]+ C40H55NNaO13+ Polyketides 0.780 Macrolides 0.792 Spirotetronate macrolides 0.182 Benzenoids 0.773 Benzene and substituted derivatives 0.511 Benzene and substituted derivatives 0.511 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 780.356 298 4.970 731123101781141270 731117629434893014 2099 +1 C21H39NO11 [M + H]+ C21H40NO11+ Amino acids and Peptides 0.928 Amino acid glycosides 0.989 Cyanogenic glycosides 0.993 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.991 Glycosyl compounds 0.958 Cyanogenic glycosides 0.653 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 482.260 298 4.972 731122850248729381 731117629552333534 2102 +1 C33H40O20 [M + H]+ C33H41O20+ Shikimates and Phenylpropanoids 1.000 Flavonoids 1.000 Flavonols 1.000 Phenylpropanoids and polyketides 0.999 Flavonoids 0.998 Flavonoid glycosides 0.998 Flavonoid O-glycosides 0.998 Flavonoid-3-O-glycosides 0.992 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Chromones; Oligosaccharides; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; O-methylated flavonoids; 7-O-methylated flavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 1-benzopyrans; Flavonoid-3-O-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 757.219 298 4.972 731122761987989945 731117629590082274 2103 +1 C18H17NO5 [M + H]+ C18H18NO5+ Amino acids and Peptides 0.936 Phenylpropanoids (C6-C3) 0.994 Cinnamic acid amides 0.997 Phenylpropanoids and polyketides 0.986 Cinnamic acids and derivatives 0.988 Hydroxycinnamic acids and derivatives 0.922 Hydroxycinnamic acids and derivatives 0.922 Organic compounds; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 328.119 299 4.975 731123006729823657 731117629665579754 2105 +1 C23H31N5O7 [M + H]+ C23H32N5O7+ Carbohydrates 0.904 Nucleosides 0.926 Purine nucleosides 0.853 Nucleosides, nucleotides, and analogues 0.900 Purine nucleosides 0.745 Purine nucleosides 0.745 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrimidines and pyrimidine derivatives; Imidazoles; Alcohols and polyols; Purines and purine derivatives; Organic acids and derivatives; Organonitrogen compounds; Primary alcohols; Nucleosides, nucleotides, and analogues; Pyrimidones; Organooxygen compounds; Azoles; Purine nucleosides; Aminopyrimidines and derivatives; Diazines; Pentoses; 6-oxopurines; Monosaccharides; Secondary alcohols; Imidazopyrimidines; Glycosyl compounds; Glycosylamines; Benzene and substituted derivatives; Polyols; Substituted imidazoles; N-substituted imidazoles; Benzenoids; Amines; 6-aminopurines; 6-alkylaminopurines; Imidolactams; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 490.229 299 4.979 731122772213703165 731117629707522798 2106 +2 C16H28O10 [M + H3N + H]+ C16H32NO10+ Fatty acids 0.951 Fatty acyl glycosides 0.994 Fatty acyl glycosides of mono- and disaccharides 0.900 Lipids and lipid-like molecules 0.996 Saccharolipids 0.983 Saccharolipids 0.983 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Short-chain hydroxy acids and derivatives; Organooxygen compounds; Fatty acid esters; Branched fatty acids; Hydroxy fatty acids; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Heterocyclic fatty acids; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Methyl-branched fatty acids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 398.203 299 4.981 731122832884310780 731117629745271538 2107 +2 C27H27N7O3 [M + H]+ C27H28N7O3+ Alkaloids 0.705 Peptide alkaloids 0.683 Other indole diketopiperazine alkaloids 0.649 Organic acids and derivatives 0.949 Carboxylic acids and derivatives 0.928 Amino acids, peptides, and analogues 0.833 Amino acids and derivatives 0.831 Alpha amino acids and derivatives 0.620 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Imidazoles; Lactams; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 498.227 299 4.982 731122862441571177 731117629787214582 2108 +1 C30H41N3O10 [M + K]+ C30H41KN3O10+ Amino acids and Peptides 0.515 Macrolides 0.287 Cyanogenic glycosides 0.086 Benzenoids 0.915 Phenol ethers 0.682 Anisoles 0.685 Anisoles 0.685 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 642.240 299 4.983 731122857156748125 731117629833351930 2109 +1 C31H35N3O9 [M + Na]+ C31H35N3NaO9+ Carbohydrates 0.443 Nucleosides 0.451 Pyrimidine nucleosides 0.533 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.645 Glycosyl compounds 0.716 Glycosylamines 0.652 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Lactams; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Glycosyl compounds; Glycosylamines; Benzene and substituted derivatives; Benzenoids; Vinylogous amides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 616.225 299 4.984 731122863225906046 731117629871100670 2110 +1 C30H26O12 [M + H]+ C30H27O12+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.996 Proanthocyanins 0.999 Phenylpropanoids and polyketides 0.999 Flavonoids 1.000 Biflavonoids and polyflavonoids 0.950 Biflavonoids and polyflavonoids 0.950 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Catechols; Tannins; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Flavonoids; Flavans; Proanthocyanidins; Benzenediols; Catechins; Biflavonoids and polyflavonoids; Secondary alcohols; Benzene and substituted derivatives; Polyols; Benzenoids; 3-hydroxyflavonoids; 3'-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; Flavan-3-ols; 1-benzopyrans; Oxacyclic compounds; Hydrocarbon derivatives; Ketals; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; B-type proanthocyanidins; A-type proanthocyanidins; Chemical entities 579.151 299 4.984 731122947703383089 731117629913043714 2111 +1 C9H10ClN5O3 [M + H]+ C9H11ClN5O3+ Alkaloids 0.998 Histidine alkaloids 0.193 Imidazole alkaloids 0.187 Organoheterocyclic compounds 1.000 Pyridines and derivatives 0.931 Halopyridines 0.995 2-halopyridines 0.997 2-halopyridines 0.997 Organic compounds; Organoheterocyclic compounds; Imidazolines; Pyridines and derivatives; Imidazolidines; Organohalogen compounds; Organonitrogen compounds; Guanidines; Aryl chlorides; Organic nitro compounds; Organochlorides; Nitramines; Azolines; Azolidines; Aryl halides; Carboximidamides; Organic cations; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Propargyl-type 1,3-dipolar organic compounds; Organic salts; Organic oxides; Halopyridines; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; 2-halopyridines; Organopnictogen compounds; Organic oxygen compounds; Nitroguanidines; Organic nitrogen compounds; Chemical entities 272.055 299 4.984 731122991395448107 731117629954986758 2112 +1 C20H43NO5 [M + H]+ C20H44NO5+ Fatty acids 1.000 Spingolipids 0.963 Sphingoid bases 0.980 Lipids and lipid-like molecules 0.902 Fatty Acyls 0.910 Fatty Acyls 0.910 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Monoalkylamines; Secondary alcohols; Polyols; Amines; Primary amines; Alkanolamines; Fatty Acyls; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 378.322 299 4.984 731123009963632052 731117629992735498 2113 +1 C15H12O6 [M + H]+ C15H13O6+ Shikimates and Phenylpropanoids 0.987 Flavonoids 0.612 Pterocarpan 0.461 Phenylpropanoids and polyketides 0.840 Isoflavonoids 0.537 Isoflavans 0.577 Isoflavanols 0.665 Isoflavanols 0.665 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Catechols; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzenediols; Isoflavans; Isoflavanols; Benzene and substituted derivatives; Polyols; Benzenoids; Isoflavonoids; 1-benzopyrans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 289.071 299 4.984 731122784096166466 731117630030484238 2114 +1 C19H14N4O4 [M + H]+ C19H15N4O4+ Alkaloids 0.825 Anthranilic acid alkaloids 0.342 Pyrroloquinoline alkaloids 0.128 Benzenoids 0.960 Benzene and substituted derivatives 0.513 Benzene and substituted derivatives 0.513 Organic compounds; Organoheterocyclic compounds; Furans; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 363.109 299 4.985 731122882377098145 731117630068232978 2115 +1 C32H49NO12 [M + H]+ C32H50NO12+ Polyketides 0.369 Linear polyketides 0.717 Open-chain polyketides 0.618 Organic oxygen compounds 0.998 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.970 Glycosyl compounds 0.800 O-glycosyl compounds 0.775 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 640.334 299 4.985 731122810310566552 731117630110176022 2116 +1 C11H13O4 [M + H]+ C11H14O4+ Shikimates and Phenylpropanoids 0.863 Phenylpropanoids (C6-C3) 0.467 Cinnamic acids and derivatives 0.240 Benzenoids 0.996 Phenols 0.798 Methoxyphenols 0.801 Methoxyphenols 0.801 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 210.089 299 4.986 731122773069341192 731117630147924762 2117 +1 C28H37NO16 [M + H]+ C28H38NO16+ Amino acids and Peptides 0.298 Macrolides 0.257 Terpenoid tetrahydroisoquinoline alkaloids 0.247 Phenylpropanoids and polyketides 0.666 Cinnamic acids and derivatives 0.751 Hydroxycinnamic acids and derivatives 0.558 Coumaric acids and derivatives 0.553 Coumaric acids and derivatives 0.553 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty acid esters; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 644.217 299 4.986 731123045829125633 731117630185673502 2118 +1 C16H28O7 [M + Na]+ C16H28NaO7+ Terpenoids 0.994 Monoterpenoids 0.957 Menthane monoterpenoids 0.612 Lipids and lipid-like molecules 0.904 Prenol lipids 0.934 Terpene glycosides 0.803 Terpene glycosides 0.803 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Menthane monoterpenoids; Hexoses; Monosaccharides; Monoterpenoids; Monocyclic monoterpenoids; Acetals; Secondary alcohols; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 355.173 299 4.987 731123336880269786 731117630223422242 2119 +1 C16H26O9 [M + H]+ C16H27O9+ Shikimates and Phenylpropanoids 0.647 Fatty acyl glycosides 0.849 Fatty acyl glycosides of mono- and disaccharides 0.524 Lipids and lipid-like molecules 0.978 Saccharolipids 0.967 Saccharolipids 0.967 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 363.166 299 4.987 731122817017258681 731117630303114026 2121 +1 C30H24O12 [M + H]+ C30H25O12+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.993 Proanthocyanins 0.999 Phenylpropanoids and polyketides 0.998 Flavonoids 0.999 Biflavonoids and polyflavonoids 0.958 Biflavonoids and polyflavonoids 0.958 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Catechols; Tannins; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Flavonoids; Flavans; Proanthocyanidins; Benzenediols; Catechins; Biflavonoids and polyflavonoids; Secondary alcohols; Benzene and substituted derivatives; Polyols; Benzenoids; 3-hydroxyflavonoids; 3'-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; Flavan-3-ols; 1-benzopyrans; Oxacyclic compounds; Hydrocarbon derivatives; Ketals; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; B-type proanthocyanidins; A-type proanthocyanidins; Chemical entities 577.135 299 4.987 731123331075353014 731117630265365286 2120 +1 C20H27NO4 [M + H]+ C20H28NO4+ Alkaloids 0.999 Tyrosine alkaloids 0.999 Phenylethylamines 0.818 Benzenoids 1.000 Phenols 0.971 Methoxyphenols 0.687 Methoxyphenols 0.687 Organic compounds; Alkyl aryl ethers; Phenols; Catechols; Anisoles; Phenethylamines; Methoxyphenols; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzenediols; Dialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Secondary amines; Aralkylamines; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 346.202 299 4.988 731123051239777817 731117630345057070 2122 +1 C28H32O16 [M + H]+ C28H33O16+ Shikimates and Phenylpropanoids 0.999 Flavonoids 0.996 Flavones 0.943 Phenylpropanoids and polyketides 0.990 Flavonoids 0.980 Flavonoid glycosides 0.971 Flavonoid O-glycosides 0.658 Flavonoid O-glycosides 0.658 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Disaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; O-methylated flavonoids; 7-O-methylated flavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 625.177 300 4.994 731123863043126746 731117630391194418 2123 +1 C28H32O15 [M + H]+ C28H33O15+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.997 Flavones 0.999 Phenylpropanoids and polyketides 0.996 Flavonoids 0.917 Flavonoid glycosides 0.944 Flavonoid C-glycosides 0.952 Flavonoid 8-C-glycosides 0.957 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Monosaccharides; Flavones; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid 8-C-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 609.182 300 4.996 731123058659501646 731117630428943158 2124 +1 C21H20O10 [M + H]+ C21H21O10+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.994 Flavones 0.996 Phenylpropanoids and polyketides 0.997 Flavonoids 0.977 Flavonoid glycosides 0.979 Flavonoid C-glycosides 0.969 Flavonoid C-glycosides 0.969 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Hexoses; Monosaccharides; Flavones; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 433.114 300 4.997 731123062094636656 731117630475080506 2125 +1 C18H16O2 [M + H]+ C18H17O2+ Shikimates and Phenylpropanoids 0.273 Naphthalenes 0.244 Naphthoquinones 0.054 Benzenoids 0.999 Phenanthrenes and derivatives 0.728 Phenanthrenes and derivatives 0.728 Organic compounds; Naphthalenes; Phenanthrenes and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 265.123 300 4.998 731122819428983507 731117630517023550 2126 +1 C15H19NO6 [M + H]+ C15H20NO6+ Amino acids and Peptides 0.432 Cyclic polyketides 0.446 Isocoumarins 0.354 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.988 Amino acids, peptides, and analogues 0.883 Amino acids and derivatives 0.879 Alpha amino acid esters 0.565 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Alpha amino acid esters; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Methyl esters; Vinylogous acids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 310.129 300 5.000 731123066410575483 731117630558966594 2127 +1 C18H18O3 [M + H3N + H]+ C18H22NO3+ Shikimates and Phenylpropanoids 0.912 Flavonoids 0.276 Chalcones 0.172 Benzenoids 0.997 Phenol ethers 0.877 Anisoles 0.885 Anisoles 0.885 Organic compounds; Styrenes; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 300.160 300 5.001 731123070088980129 731117630600909638 2128 +1 C22H36O12 [M + Na]+ C22H36NaO12+ Terpenoids 0.388 Sesquiterpenoids 0.206 Open-chain polyketides 0.128 Lipids and lipid-like molecules 0.706 Fatty Acyls 0.517 Fatty Acyls 0.517 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 515.210 300 5.001 731122782774960695 731117630642852682 2129 +3 C18H24N6O8 [M + H]+ C18H25N6O8+ Carbohydrates 0.989 Nucleosides 0.985 Purine nucleosides 0.904 Nucleosides, nucleotides, and analogues 0.798 Purine nucleosides 0.649 Purine nucleosides 0.649 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrimidines and pyrimidine derivatives; Imidazoles; Alcohols and polyols; Purines and purine derivatives; Hypoxanthines; Organic acids and derivatives; Organonitrogen compounds; Nucleosides, nucleotides, and analogues; Pyrimidones; Organooxygen compounds; Azoles; Purine nucleosides; Purinones; Aminopyrimidines and derivatives; Diazines; 6-oxopurines; Monosaccharides; Secondary alcohols; Imidazopyrimidines; Glycosyl compounds; Glycosylamines; Substituted imidazoles; N-substituted imidazoles; Amines; Primary amines; Vinylogous amides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 453.174 300 5.002 731122802324611687 731117630722544466 2131 +1 C20H33NO10 [M + H]+ C20H34NO10+ Amino acids and Peptides 0.966 Amino acid glycosides 0.981 Cyanogenic glycosides 0.986 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.999 Glycosyl compounds 0.991 Cyanogenic glycosides 0.955 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Cyanogenic glycosides; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 448.219 300 5.002 731122804908302973 731117630764487510 2132 +1 C18H17NO4 [M + H]+ C18H18NO4+ Alkaloids 0.996 Tyrosine alkaloids 0.941 Isoquinoline alkaloids 0.884 Organoheterocyclic compounds 0.996 Isoquinolines and derivatives 0.606 Isoquinolines and derivatives 0.606 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Ethers; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Benzenoids; Amines; Isoquinolines and derivatives; Tetrahydroisoquinolines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 312.124 300 5.004 731122816119677603 731117630802236250 2133 +1 C15H20O4 [M - H2O + H]+ C15H19O3+ Terpenoids 0.992 Sesquiterpenoids 0.973 Guaiane sesquiterpenoids 0.394 Lipids and lipid-like molecules 0.812 Prenol lipids 0.852 Terpene lactones 0.801 Sesquiterpene lactones 0.764 Sesquiterpene lactones 0.764 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Alcohols and polyols; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Gamma butyrolactones; Terpene lactones; Cyclic alcohols and derivatives; Sesquiterpene lactones; Sesquiterpenoids; Secondary alcohols; Carbonyl compounds; Tetrahydrofurans; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 247.133 300 5.005 731122819143770824 731117630839984990 2134 +1 C33H38O19 [M + Na]+ C33H38NaO19+ Shikimates and Phenylpropanoids 0.956 Flavonoids 0.861 Flavones 0.657 Phenylpropanoids and polyketides 0.843 Flavonoids 0.789 Flavonoid glycosides 0.815 Flavonoid O-glycosides 0.745 Flavonoid O-glycosides 0.745 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Pyrans; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Flavonoids; Dicarboxylic acids and derivatives; Pyranones and derivatives; Carboxylic acid derivatives; Flavonoid glycosides; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; O-methylated flavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 761.190 300 5.005 731124103804565908 731117630881928034 2135 +4 C22H14ClNO4 [M + H]+ C22H15ClNO4+ Shikimates and Phenylpropanoids 0.592 Flavonoids 0.260 Chalcones 0.046 Benzenoids 0.999 Benzene and substituted derivatives 0.983 Halobenzenes 0.737 Chlorobenzenes 0.720 Chlorobenzenes 0.720 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl chlorides; Carboxylic acid derivatives; Chlorobenzenes; Monocarboxylic acids and derivatives; Carboxylic acid esters; Organochlorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 392.066 300 5.006 731122850496193331 731117630919676774 2136 +5 C23H18FN5O3 [M + Na]+ C23H18FN5NaO3+ Alkaloids 0.691 Tryptophan alkaloids 0.326 Carboline alkaloids 0.150 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.993 Amino acids, peptides, and analogues 0.824 Amino acids and derivatives 0.824 Alpha amino acids and derivatives 0.679 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Halobenzenes; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Azoles; Carboxylic acid amides; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Monocarboxylic acids and derivatives; Carboxylic acids; Organofluorides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 454.129 300 5.006 731123025465779659 731117630957425514 2137 +1 C13H17F3N4O4 [M + K]+ C13H17F3KN4O4+ Carbohydrates 0.603 Nucleosides 0.648 Pyrimidine nucleosides 0.637 Organoheterocyclic compounds 0.953 Diazines 0.624 Pyrimidines and pyrimidine derivatives 0.621 Pyrimidines and pyrimidine derivatives 0.621 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Nucleosides, nucleotides, and analogues; Organooxygen compounds; Alkyl fluorides; Carboxylic acid derivatives; Diazines; Organofluorides; Carbonyl compounds; Alkyl halides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 389.082 300 5.008 731122896461571009 731117630995174254 2138 +1 C33H38O19 [M + H]+ C33H39O19+ Shikimates and Phenylpropanoids 0.957 Flavonoids 0.967 Flavones 0.948 Phenylpropanoids and polyketides 0.893 Flavonoids 0.868 Flavonoid glycosides 0.886 Flavonoid O-glycosides 0.618 Flavonoid-7-O-glycosides 0.503 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Carboxylic acid derivatives; Flavonoid glycosides; Carboxylic acid esters; Disaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Flavonoid C-glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 1-benzopyrans; Flavonoid-7-O-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 739.208 301 5.010 731122862777115507 731117631074866034 2139 +1 C14H18N2O8S [M + Na]+ C14H18N2NaO8S+ Amino acids and Peptides 0.983 Amino acid glycosides 0.998 Cyanogenic glycosides 0.679 Organic oxygen compounds 1.000 Organooxygen compounds 0.998 Carbohydrates and carbohydrate conjugates 0.971 Monosaccharides 0.904 Hexoses 0.648 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Thioacetals; Hexoses; Monosaccharides; Secondary alcohols; Oxanes; Glycosyl compounds; Monothioacetals; Thioglycosides; Polyols; Sulfenyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 397.067 301 5.012 731122880019899274 731117631112614774 2141 +1 C23H29NO10 [M + Na]+ C23H29NNaO10+ Alkaloids 0.788 Amino acid glycosides 0.897 Cyanogenic glycosides 0.939 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.995 Monosaccharides 0.954 Hexoses 0.745 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 502.169 301 5.013 731122911955330013 731117631192306558 2143 +1 C13H15NO3 [M + H]+ C13H16NO3+ Amino acids and Peptides 0.857 Small peptides 0.818 Dipeptides 0.529 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.992 Amino acids, peptides, and analogues 0.832 Amino acids and derivatives 0.827 Phenylalanine and derivatives 0.578 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenethylamines; Amphetamines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 234.113 301 5.014 731122854011020091 731117631313941378 2144 +1 C25H35NO12 [M + H]+ C25H36NO12+ Amino acids and Peptides 0.960 Amino acid glycosides 0.990 Cyanogenic glycosides 0.995 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.995 Glycosyl compounds 0.977 Cyanogenic glycosides 0.633 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 542.224 301 5.014 731124131344366021 731117631393633162 2146 +1 C17H19NO5 [M + H]+ C17H20NO5+ Alkaloids 0.698 Tyrosine alkaloids 0.662 Cinnamic acid amides 0.157 Benzenoids 1.000 Benzene and substituted derivatives 0.998 Methoxybenzenes 0.996 Dimethoxybenzenes 0.969 Dimethoxybenzenes 0.969 Organic compounds; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Benzamides; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 318.134 301 5.014 731124159236487833 731117631355884422 2145 +1 C19H21NO3 [M + H]+ C19H22NO3+ Alkaloids 0.999 Tyrosine alkaloids 1.000 Isoquinoline alkaloids 0.619 Alkaloids and derivatives 0.864 Morphinans 0.543 Morphinans 0.543 Organic compounds; Organoheterocyclic compounds; Phenanthrenes and derivatives; Morphinans; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Monocarboxylic acids and derivatives; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Coumarans; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 312.160 301 5.015 731124161367194276 731117631473324942 2147 +1 C18H19NO2 [M + H]+ C18H20NO2+ Alkaloids 0.999 Tyrosine alkaloids 1.000 Isoquinoline alkaloids 0.880 Alkaloids and derivatives 0.753 Aporphines 0.506 Aporphines 0.506 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Phenanthrenes and derivatives; Phenols; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Aporphines; Benzoquinolines; Trialkylamines; Naphthols and derivatives; Benzenoids; Amines; Tertiary amines; Tetrahydroisoquinolines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 282.150 301 5.018 731122855407723345 731117631553016726 2150 +1 C19H25NO8 [M + Na]+ C19H25NNaO8+ Amino acids and Peptides 0.896 Amino acid glycosides 0.969 Cyanogenic glycosides 0.979 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.993 Monosaccharides 0.976 Hexoses 0.895 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 418.148 301 5.018 731124167956445894 731117631511073682 2149 +1 C19H26N2O7S [M + H]+ C19H27N2O7S+ Amino acids and Peptides 0.453 Linear polyketides 0.120 Pyrrolidine alkaloids 0.024 Benzenoids 0.986 Benzene and substituted derivatives 0.948 Methoxybenzenes 0.942 Dimethoxybenzenes 0.600 Dimethoxybenzenes 0.600 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 427.154 301 5.020 731124134787889649 731117631590765466 2151 +1 C15H19NO5 [M + H]+ C15H20NO5+ Alkaloids 0.710 Phenylpropanoids (C6-C3) 0.642 Pyrrolidine alkaloids 0.257 Phenylpropanoids and polyketides 0.639 Cinnamic acids and derivatives 0.742 Hydroxycinnamic acids and derivatives 0.522 Hydroxycinnamic acids and derivatives 0.522 Organic compounds; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Hydroxycinnamic acids and derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 294.134 301 5.024 731124137744873981 731117631628514206 2152 +1 C16H21NO5 [M + H]+ C16H22NO5+ Amino acids and Peptides 0.758 Phenylpropanoids (C6-C3) 0.702 Cinnamic acid amides 0.456 Phenylpropanoids and polyketides 0.664 Cinnamic acids and derivatives 0.827 Cinnamic acids and derivatives 0.827 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 308.150 302 5.025 731124147119143499 731117631670457250 2153 +1 C29H39N5O9 [M + H]+ C29H40N5O9+ Alkaloids 0.387 Tyrosine alkaloids 0.359 Isoquinoline alkaloids 0.108 Organic acids and derivatives 0.889 Carboxylic acids and derivatives 0.729 Amino acids, peptides, and analogues 0.524 Amino acids and derivatives 0.522 Amino acids and derivatives 0.522 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; 1,2-aminoalcohols; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Primary amines; Alkanolamines; Aralkylamines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 602.282 302 5.026 731122921048581107 731117631750149034 2155 +1 C22H28O7 [M + H]+ C22H29O7+ Shikimates and Phenylpropanoids 0.994 Lignans 0.984 Neolignans 0.488 Lignans, neolignans and related compounds 0.860 Furanoid lignans 0.472 Tetrahydrofuran lignans 0.451 7,7'-epoxylignans 0.548 7,7'-epoxylignans 0.548 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 7,7'-epoxylignans; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 405.192 302 5.027 731122882255463317 731117631787897774 2156 +1 C34H45N3O7 [M + Na]+ C34H45N3NaO7+ Alkaloids 0.143 Tyrosine alkaloids 0.221 Isoquinoline alkaloids 0.085 Benzenoids 0.991 Benzene and substituted derivatives 0.937 Methoxybenzenes 0.890 Dimethoxybenzenes 0.675 Dimethoxybenzenes 0.675 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 630.313 302 5.027 731122925570040835 731117631825646514 2157 +1 C16H19NO8 [M + H]+ C16H20NO8+ Alkaloids 0.529 Anthranilic acid alkaloids 0.364 Cyanogenic glycosides 0.166 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.999 Monosaccharides 0.974 Hexoses 0.916 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 354.119 302 5.029 731122885950645163 731117631863395254 2158 +1 C18H27NO8 [M + H]+ C18H28NO8+ Amino acids and Peptides 0.470 Aminosugars and aminoglycosides 0.161 Phenylethylamines 0.146 Organic acids and derivatives 0.903 Carboxylic acids and derivatives 0.930 Amino acids, peptides, and analogues 0.549 Amino acids and derivatives 0.552 Amino acids and derivatives 0.552 Organic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Amino acids and derivatives; Hydroxy acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Acetals; Secondary alcohols; Secondary carboxylic acid amides; Beta hydroxy acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 386.182 302 5.031 731123031539131861 731117631901143994 2159 +1 C20H21NO5 [M + H]+ C20H22NO5+ Shikimates and Phenylpropanoids 0.729 Coumarins 0.271 Flavones 0.176 Organoheterocyclic compounds 0.985 Benzopyrans 0.851 1-benzopyrans 0.842 Chromones 0.701 Chromones 0.701 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organonitrogen compounds; Organooxygen compounds; Pyranones and derivatives; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; 1-benzopyrans; Aralkylamines; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 356.150 302 5.031 731122889339642806 731117631943087038 2160 +5 C27H36O13 [M + H3N + H]+ C27H40NO13+ Shikimates and Phenylpropanoids 0.899 Lignans 0.856 Arylnaphthalene and aryltetralin lignans 0.417 Lignans, neolignans and related compounds 0.679 Lignan glycosides 0.781 Lignan glycosides 0.781 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Primary alcohols; Organooxygen compounds; Lignans, neolignans and related compounds; Lignan glycosides; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 586.251 302 5.032 731122907257709519 731117631980835778 2161 +1 C27H36O13 [M + Na]+ C27H36NaO13+ Shikimates and Phenylpropanoids 0.591 Monoterpenoids 0.784 Arylnaphthalene and aryltetralin lignans 0.211 Lignans, neolignans and related compounds 0.408 Lignan glycosides 0.521 Lignan glycosides 0.521 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Styrenes; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Primary alcohols; Organooxygen compounds; Hexoses; Lignan glycosides; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 591.206 302 5.033 731122942443725851 731117632022778822 2162 +1 C24H22O14 [M + H]+ C24H23O14+ Shikimates and Phenylpropanoids 0.991 Flavonoids 0.952 Flavones 0.769 Phenylpropanoids and polyketides 0.954 Flavonoids 0.865 Flavonoid glycosides 0.856 Flavonoid O-glycosides 0.697 Flavonoid-7-O-glucuronides 0.501 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Sugar acids and derivatives; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Flavonoids; Glucuronides; Hydroxy acids and derivatives; Pyranones and derivatives; Carboxylic acid derivatives; Flavonoid glycosides; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Beta hydroxy acids and derivatives; Carbonyl compounds; Oxanes; Glucuronic acid derivatives; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; O-glucuronides; 3'-hydroxyflavonoids; Flavonoid O-glucuronides; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid-7-O-glucuronides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 535.109 302 5.035 731123474520550317 731117632060527562 2163 +1 C22H34FNO11S [M + H]+ C22H35FNO11S+ Terpenoids 0.299 Sesquiterpenoids 0.102 Menthane monoterpenoids 0.054 Benzenoids 0.989 Benzene and substituted derivatives 0.969 Benzenesulfonamides 0.575 Benzenesulfonamides 0.575 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Benzenesulfonamides; Halobenzenes; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organosulfonic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Sulfonyls; Organofluorides; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Benzenesulfonyl compounds; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 540.191 302 5.035 731122946096964646 731117632098276302 2164 +1 C19H27NO8 [M + H]+ C19H28NO8+ Amino acids and Peptides 0.969 Amino acid glycosides 0.980 Cyanogenic glycosides 0.986 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.990 Glycosyl compounds 0.958 Cyanogenic glycosides 0.567 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Cyanogenic glycosides; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 398.182 302 5.035 731122950886859836 731117632136025042 2165 +1 C16H31NO7 [M + H]+ C16H32NO7+ Amino acids and Peptides 0.986 Amino acid glycosides 0.999 Cyanogenic glycosides 0.999 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.999 Glycosyl compounds 0.989 Cyanogenic glycosides 0.745 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Fatty acyl glycosides of mono- and disaccharides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 350.218 302 5.037 731122927327454223 731117632173773782 2166 +1 C18H35NO7 [M + H]+ C18H36NO7+ Amino acids and Peptides 0.566 Amino acid glycosides 0.847 Cyanogenic glycosides 0.906 Lipids and lipid-like molecules 0.700 Fatty Acyls 0.593 Fatty acyl glycosides 0.618 Fatty acyl glycosides of mono- and disaccharides 0.571 Fatty acyl glycosides of mono- and disaccharides 0.571 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Amines; Primary amines; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 378.249 302 5.037 731122953139201108 731117632215716826 2167 +1 C21H30N4O6 [M + H]+ C21H31N4O6+ Amino acids and Peptides 0.954 Oligopeptides 0.645 Tripeptides 0.562 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.997 Amino acids, peptides, and analogues 0.982 Peptides 0.914 Oligopeptides 0.776 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenols; Phenethylamines; Amphetamines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; N-acyl-alpha amino acids; Benzenoids; Amines; Primary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Tyrosine and derivatives; Phenylalanine and derivatives; Leucine and derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Oligopeptides; Chemical entities 435.224 302 5.038 731122957195093108 731117632253465566 2168 +1 C12H19NO5 [M + H]+ C12H20NO5+ Alkaloids 0.956 Ornithine alkaloids 0.361 Phenylethylamines 0.075 Organic acids and derivatives 0.943 Carboxylic acids and derivatives 0.968 Amino acids, peptides, and analogues 0.692 Amino acids and derivatives 0.692 Amino acids and derivatives 0.692 Organic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hydroxybenzoic acid derivatives; Gallic acid and derivatives; Benzoic acid esters; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Methoxybenzoic acids and derivatives; P-methoxybenzoic acids and derivatives; M-methoxybenzoic acids and derivatives; Benzenoids; Amines; Tertiary amines; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 258.134 302 5.041 731124171156699878 731117632333157350 2170 +1 C24H20O14 [M + H]+ C24H21O14+ Shikimates and Phenylpropanoids 0.834 Flavonoids 0.444 Flavonols 0.306 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.888 Glycosyl compounds 0.889 Phenolic glycosides 0.685 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Glucuronides; Pyranones and derivatives; Carboxylic acids; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glucuronic acid derivatives; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; O-glucuronides; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 533.093 302 5.041 731127332810496955 731117632375100394 2171 +1 C11H10N2O3 [M + H]+ C11H11N2O3+ Alkaloids 0.647 Coumarins 0.377 Simple coumarins 0.150 Benzenoids 0.972 Benzenoids 0.972 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 219.077 303 5.043 731122951448896583 731117632417043438 2172 +1 C19H25NO8 [M + H]+ C19H26NO8+ Amino acids and Peptides 0.958 Amino acid glycosides 0.991 Cyanogenic glycosides 0.993 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.992 Glycosyl compounds 0.924 Cyanogenic glycosides 0.557 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Styrenes; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Carboxylic acid derivatives; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Cyanogenic glycosides; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 396.166 303 5.043 731122955055998057 731117632492540918 2174 +1 C18H28N2O3 [M + H]+ C18H29N2O3+ Alkaloids 0.928 Anthranilic acid alkaloids 0.285 Pyridine alkaloids 0.167 Benzenoids 0.871 Benzene and substituted derivatives 0.538 Benzoyl derivatives 0.551 Benzoyl derivatives 0.551 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary alcohols; 1,2-aminoalcohols; Benzene and substituted derivatives; Benzenoids; Amines; Secondary amines; Alkanolamines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 321.218 303 5.045 731122958306583690 731117632534483962 2175 +1 C10H12O5 [M + H]+ C10H13O5+ Polyketides 0.359 Phenolic acids (C6-C1) 0.407 Simple phenolic acids 0.262 Benzenoids 0.224 Benzene and substituted derivatives 0.478 Benzoic acids and derivatives 0.594 Benzoic acids and derivatives 0.594 Organic compounds; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 213.076 303 5.045 731122959543903381 731117632572232702 2176 +1 C20H25NO9 [M + Na]+ C20H25NNaO9+ Amino acids and Peptides 0.948 Amino acid glycosides 0.957 Cyanogenic glycosides 0.974 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.992 Monosaccharides 0.919 Hexoses 0.728 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 446.143 303 5.046 731122964241523884 731117632609981442 2177 +1 C14H15NO4 [M + H]+ C14H16NO4+ Alkaloids 0.689 Lysine alkaloids 0.069 Piperidine alkaloids 0.065 Organoheterocyclic compounds 1.000 Benzodioxoles 0.943 Benzodioxoles 0.943 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 262.108 303 5.047 731122966472893623 731117632651924486 2178 +1 C20H25NO9 [M + H]+ C20H26NO9+ Amino acids and Peptides 0.899 Amino acid glycosides 0.921 Cyanogenic glycosides 0.910 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.987 Monosaccharides 0.972 Hexoses 0.904 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 424.161 303 5.047 731122953906758750 731117632689673226 2179 +1 C16H23NO10 [M + H]+ C16H24NO10+ Amino acids and Peptides 0.989 Amino acid glycosides 1.000 Cyanogenic glycosides 1.000 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.987 Glycosyl compounds 0.867 Cyanogenic glycosides 0.936 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Organooxygen compounds; Nitriles; Monosaccharides; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 390.140 303 5.048 731122970570728651 731117632731616270 2180 +1 C26H28O15 [M + H]+ C26H29O15+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.999 Flavonols 0.768 Phenylpropanoids and polyketides 0.998 Flavonoids 0.989 Flavonoid glycosides 0.989 Flavonoid O-glycosides 0.983 Flavonoid-3-O-glycosides 0.944 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Disaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid-3-O-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 581.151 303 5.049 731122967114622146 731117632769365010 2181 +1 C17H25NO5 [M + H]+ C17H26NO5+ Alkaloids 0.849 Tyrosine alkaloids 0.657 Piperidine alkaloids 0.153 Benzenoids 0.634 Benzenoids 0.634 Organic compounds; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Secondary alcohols; Carbonyl compounds; Benzenoids; Amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 324.181 303 5.050 731123480191249363 731117632807113750 2182 +1 C22H39NO11 [M + H]+ C22H40NO11+ Amino acids and Peptides 0.709 Fatty acyl glycosides 0.934 Cyanogenic glycosides 0.548 Lipids and lipid-like molecules 0.989 Saccharolipids 0.988 Saccharolipids 0.988 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Hydroxy fatty acids; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Heterocyclic fatty acids; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 494.261 303 5.050 731123492673498100 731117632849056794 2183 +1 C18H28N2O4 [M + H]+ C18H29N2O4+ Alkaloids 0.449 Small peptides 0.310 Dipeptides 0.132 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.995 Amino acids, peptides, and analogues 0.868 Amino acids and derivatives 0.868 Amino acids and derivatives 0.868 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Aminobenzoic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Benzoic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 337.213 303 5.051 731122973540295902 731117632890999838 2184 +1 C11H11NO3 [M + H]+ C11H12NO3+ Alkaloids 0.876 Tryptophan alkaloids 0.840 Simple indole alkaloids 0.577 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.997 Amino acids, peptides, and analogues 0.733 Amino acids and derivatives 0.729 Alpha amino acids and derivatives 0.613 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrroles; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Substituted pyrroles; Benzene and substituted derivatives; Benzenoids; Indoles; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; 3-alkylindoles; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 206.082 303 5.051 731122971027907798 731117632932942882 2185 +1 C12H13NO5 [M + H]+ C12H14NO5+ Amino acids and Peptides 0.775 Small peptides 0.816 Dipeptides 0.662 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.998 Amino acids and derivatives 0.998 Phenylalanine and derivatives 0.968 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenethylamines; Amphetamines and derivatives; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; N-acyl-alpha amino acids; Benzenoids; Phenylpropanoic acids; Organic oxides; Hydrocarbon derivatives; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 252.087 303 5.052 731122974806975721 731117632974885926 2186 +1 C12H13NO5 [M + Na]+ C12H13NNaO5+ Amino acids and Peptides 0.748 Phenylpropanoids (C6-C3) 0.198 Aminoacids 0.081 Organic acids and derivatives 0.992 Carboxylic acids and derivatives 0.974 Amino acids, peptides, and analogues 0.742 Amino acids and derivatives 0.741 Amino acids and derivatives 0.741 Organic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 274.069 303 5.052 731122976123987188 731117633016828970 2187 +1 C15H16O4 [M + H]+ C15H17O4+ Terpenoids 0.996 Sesquiterpenoids 0.942 Germacrane sesquiterpenoids 0.400 Lipids and lipid-like molecules 0.567 Prenol lipids 0.556 Terpene lactones 0.521 Terpene lactones 0.521 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Ketones; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Gamma butyrolactones; Terpene lactones; Carbonyl compounds; Tetrahydrofurans; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 261.112 303 5.053 731122998731285858 731117633054577710 2188 +1 C12H13NO5 [M - H2O + H]+ C12H12NO4+ Amino acids and Peptides 0.767 Small peptides 0.851 Dipeptides 0.662 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.999 Amino acids and derivatives 0.999 Phenylalanine and derivatives 0.978 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenethylamines; Amphetamines and derivatives; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; N-acyl-alpha amino acids; Benzenoids; Phenylpropanoic acids; Organic oxides; Hydrocarbon derivatives; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 234.076 303 5.053 731123000396424568 731117633130075190 2190 +1 C11H14O4 [M + H]+ C11H15O4+ Polyketides 0.476 Phenylpropanoids (C6-C3) 0.357 Cinnamic acids and derivatives 0.135 Benzenoids 0.959 Phenols 0.799 Methoxyphenols 0.877 Methoxyphenols 0.877 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 211.097 303 5.053 731123056310691395 731117633092326450 2189 +1 C7H5F3N2O4 [M + Na]+ C7H5F3N2NaO4+ Alkaloids 0.906 Nicotinic acid alkaloids 0.868 Pyridine alkaloids 0.871 Organoheterocyclic compounds 0.997 Pyridines and derivatives 0.715 Hydropyridines 0.699 Pyridinones 0.651 Pyridinones 0.651 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Lactams; Organic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Dihydropyridines; Alkyl fluorides; Pyridinones; Organofluorides; Hydropyridines; Alkyl halides; Vinylogous acids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 261.008 303 5.054 731122984806196490 731117633172018234 2191 +1 C10H11F3N2O4S [M + K]+ C10H11F3KN2O4S+ Amino acids and Peptides 0.196 Small peptides 0.288 Pyrimidine nucleosides 0.454 Organoheterocyclic compounds 0.931 Diazines 0.740 Pyrimidines and pyrimidine derivatives 0.817 Pyrimidones 0.807 Pyrimidones 0.807 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Pyrimidines and pyrimidine derivatives; Lactams; Organic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Pyrimidones; Organooxygen compounds; Organic carbonic acids and derivatives; Ureas; Alkyl fluorides; Sulfonyls; Diazines; Organofluorides; Hydropyrimidines; Alkyl halides; Vinylogous amides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 351.004 303 5.054 731123523619073167 731117633209766974 2192 +1 C14H15NO5 [M + H]+ C14H16NO5+ Shikimates and Phenylpropanoids 0.155 Phenylpropanoids (C6-C3) 0.079 Simple coumarins 0.025 Benzenoids 0.993 Phenol ethers 0.811 Anisoles 0.801 Anisoles 0.801 Organic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; N-arylamides; Fatty Acyls; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 278.103 303 5.056 731123005958071710 731117633247515714 2193 +1 C19H27N3O3 [M + H]+ C19H28N3O3+ Amino acids and Peptides 0.992 Small peptides 0.916 Dipeptides 0.852 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.994 Amino acids and derivatives 0.994 N-acyl-alpha amino acids and derivatives 0.896 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrroles; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Substituted pyrroles; Alpha amino acid amides; Benzenoids; Indoles; Fatty Acyls; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; 3-alkylindoles; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 346.213 303 5.057 731123011251283391 731117633285264454 2194 +1 C13H12O7 [M + Na]+ C13H12NaO7+ Shikimates and Phenylpropanoids 0.981 Phenylpropanoids (C6-C3) 0.994 Cinnamic acids and derivatives 0.995 Phenylpropanoids and polyketides 0.994 Cinnamic acids and derivatives 0.997 Hydroxycinnamic acids and derivatives 0.990 Hydroxycinnamic acid esters 0.991 Coumaric acid esters 0.990 Organic compounds; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Phenols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Coumaric acid esters; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Hydroxycinnamic acid esters; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 303.048 303 5.057 731122989285713184 731117633323013194 2195 +1 C12H18O9 [M + H]+ C12H19O9+ Carbohydrates 0.810 Saccharides 0.861 Disaccharides 0.585 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.991 Monosaccharides 0.802 Hexoses 0.632 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Monocarboxylic acids and derivatives; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 307.103 303 5.058 731122994385986881 731117633360761934 2196 +1 C18H20N2O4 [M + H]+ C18H21N2O4+ Alkaloids 0.992 Tyrosine alkaloids 0.996 Isoquinoline alkaloids 0.936 Organoheterocyclic compounds 0.978 Tetrahydroisoquinolines 0.948 Tetrahydroisoquinolines 0.948 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Catechols; Ethers; Organonitrogen compounds; Organooxygen compounds; Dialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Secondary amines; Tetrahydroisoquinolines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 329.150 304 5.059 731122998093751639 731117633402704978 2197 +1 C17H22O10 [M - H2O + H]+ C17H21O9+ Shikimates and Phenylpropanoids 0.821 Saccharides 0.251 Simple phenolic acids 0.197 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.997 Sugar acids and derivatives 0.985 O-glucuronides 0.967 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Alcohols and polyols; Sugar acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Glucuronides; Hydroxy acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Beta hydroxy acids and derivatives; Carbonyl compounds; Oxanes; Glucuronic acid derivatives; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; O-glucuronides; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 369.119 304 5.059 731123068113462919 731117633440453718 2198 +1 C19H30O11 [M + Na]+ C19H30NaO11+ Shikimates and Phenylpropanoids 0.372 Fatty acyl glycosides 0.497 Fatty acyl glycosides of mono- and disaccharides 0.512 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.984 Glycosyl compounds 0.835 O-glycosyl compounds 0.829 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; 1,3-dicarbonyl compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 457.169 304 5.059 731123060668573273 731117633478202458 2199 +1 C17H22O10 [M + H3N + H]+ C17H26NO10+ Shikimates and Phenylpropanoids 0.844 Phenolic acids (C6-C1) 0.267 Simple phenolic acids 0.135 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.993 Glycosyl compounds 0.728 Phenolic glycosides 0.593 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Alkyl aryl ethers; Alcohols and polyols; Sugar acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Glucuronides; Hydroxy acids and derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Beta hydroxy acids and derivatives; Carbonyl compounds; Oxanes; Glucuronic acid derivatives; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; O-glucuronides; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; Phenoxy compounds; Chemical entities 404.156 304 5.061 731123003017864591 731117633520145502 2200 +2 C29H43NO16 [M + Na]+ C29H43NNaO16+ Carbohydrates 0.352 Tyrosine alkaloids 0.178 Cyanogenic glycosides 0.135 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.994 Glycosyl compounds 0.980 Phenolic glycosides 0.580 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 684.251 304 5.061 731123034072491489 731117633557894242 2201 +1 C27H37N5O11 [M + Na]+ C27H37N5NaO11+ Alkaloids 0.491 Tyrosine alkaloids 0.117 Isoquinoline alkaloids 0.082 Benzenoids 0.977 Benzene and substituted derivatives 0.658 Methoxybenzenes 0.862 Dimethoxybenzenes 0.609 Dimethoxybenzenes 0.609 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Secondary alcohols; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 630.240 304 5.062 731123154964916125 731117633595642982 2202 +1 C12H15NO5 [M + H]+ C12H16NO5+ Alkaloids 0.639 Tyrosine alkaloids 0.573 Phenylethylamines 0.570 Organic acids and derivatives 0.972 Carboxylic acids and derivatives 0.943 Amino acids, peptides, and analogues 0.714 Amino acids and derivatives 0.714 Alpha amino acids and derivatives 0.690 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 254.103 304 5.063 731123044159792630 731117633637586026 2203 +1 C24H36N4O7 [M + H]+ C24H37N4O7+ Amino acids and Peptides 0.992 Oligopeptides 0.946 Tripeptides 0.421 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.993 Peptides 0.974 Oligopeptides 0.915 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Phenols; Phenethylamines; Amphetamines and derivatives; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; N-acyl-alpha amino acids; Benzenoids; Primary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Tyrosine and derivatives; Phenylalanine and derivatives; Leucine and derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Oligopeptides; Chemical entities 493.266 304 5.064 731123086576789202 731117633675334766 2204 +1 C18H20N2O5 [M + H]+ C18H21N2O5+ Alkaloids 0.633 Tyrosine alkaloids 0.289 Benzodiazepine alkaloids 0.061 Benzenoids 0.882 Benzene and substituted derivatives 0.636 Benzene and substituted derivatives 0.636 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 345.145 304 5.064 731123041907451371 731117633717277810 2205 +5 C21H23Cl2NO5 [M + Na]+ C21H23Cl2NNaO5+ Amino acids and Peptides 0.573 Ornithine alkaloids 0.112 Cinnamic acid amides 0.135 Benzenoids 0.976 Benzene and substituted derivatives 0.951 Halobenzenes 0.953 Chlorobenzenes 0.955 Dichlorobenzenes 0.749 Organic compounds; Halobenzenes; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Aryl chlorides; Carboxylic acid derivatives; Chlorobenzenes; Monocarboxylic acids and derivatives; Carboxylic acids; Organochlorides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dichlorobenzenes; Aryl halides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 462.084 304 5.065 731123051877312040 731117633755026550 2206 +1 C24H35NO9 [M + H]+ C24H36NO9+ Amino acids and Peptides 0.563 Amino acid glycosides 0.464 Cyanogenic glycosides 0.492 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.957 Monosaccharides 0.931 Hexoses 0.706 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 482.239 304 5.066 731123046848341517 731117633792775290 2207 +1 C19H33NO11 [M + H]+ C19H34NO11+ Amino acids and Peptides 0.986 Amino acid glycosides 0.997 Cyanogenic glycosides 0.998 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.982 Glycosyl compounds 0.899 Cyanogenic glycosides 0.813 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Monocarboxylic acids and derivatives; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Fatty Acyls; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 452.213 304 5.066 731123054523917871 731117633834718334 2208 +1 C24H24F5N3O5 [M + Na]+ C24H24F5N3NaO5+ Alkaloids 0.695 Tyrosine alkaloids 0.383 Isoquinoline alkaloids 0.181 Benzenoids 0.991 Phenol ethers 0.649 Phenol ethers 0.649 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Alkyl fluorides; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Alkyl halides; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 552.154 304 5.067 731123251702343873 731117633872467074 2209 +1 C22H38O12 [M + Na]+ C22H38NaO12+ Fatty acids 0.928 Fatty acyl glycosides 0.986 Fatty acyl glycosides of mono- and disaccharides 0.892 Lipids and lipid-like molecules 0.997 Saccharolipids 0.991 Saccharolipids 0.991 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Short-chain hydroxy acids and derivatives; Organooxygen compounds; Fatty acid esters; Branched fatty acids; Hydroxy fatty acids; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Heterocyclic fatty acids; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Methyl-branched fatty acids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 517.226 304 5.069 731123097314207499 731117633914410118 2210 +1 C13H19NO8 [M + H]+ C13H20NO8+ Carbohydrates 0.999 Aminosugars and aminoglycosides 0.998 Aminosugars 0.999 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.955 Aminosaccharides 0.883 Acylaminosugars 0.659 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Acylaminosugars; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acid amides; Hemiacetals; Carboxylic acid derivatives; Amino sugars; Hexoses; Monosaccharides; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Oxanes; N-acyl-alpha-hexosamines; Aminosaccharides; Acetamides; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 318.119 304 5.069 731123061633263205 731117633956353162 2211 +1 C13H14O3 [M + H]+ C13H15O3+ Shikimates and Phenylpropanoids 0.650 Phenylpropanoids (C6-C3) 0.515 Cinnamic acids and derivatives 0.480 Benzenoids 0.972 Phenol ethers 0.569 Anisoles 0.593 Anisoles 0.593 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 219.102 304 5.070 731123256794228941 731117633998296206 2212 +6 C21H18N3O6P [M + H]+ C21H19N3O6P+ Shikimates and Phenylpropanoids 0.795 Coumarins 0.970 Simple coumarins 0.962 Phenylpropanoids and polyketides 0.803 Coumarins and derivatives 0.838 Coumarins and derivatives 0.838 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Benzopyrans; Coumarins and derivatives; Phenylpropanoids and polyketides; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Organic phosphoric acids and derivatives; Phosphate esters; Pyranones and derivatives; Benzenoids; 1-benzopyrans; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 440.102 304 5.071 731123102578059047 731117634040239250 2213 +1 C20H39N5O11 [M + K]+ C20H39KN5O11+ Carbohydrates 0.866 Nucleosides 0.650 Cyanogenic glycosides 0.362 Organic oxygen compounds 1.000 Organooxygen compounds 0.998 Carbohydrates and carbohydrate conjugates 0.947 Glycosyl compounds 0.803 Glycosylamines 0.671 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Organic nitro compounds; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; Glycosylamines; Polyols; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 564.230 304 5.071 731123114003343149 731117634077987990 2214 +1 C26H34O11 [M + H3N + H]+ C26H38NO11+ Shikimates and Phenylpropanoids 1.000 Lignans 0.992 Arylnaphthalene and aryltetralin lignans 1.000 Lignans, neolignans and related compounds 0.962 Lignan glycosides 0.974 Lignan glycosides 0.974 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Tetralins; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Primary alcohols; Organooxygen compounds; Lignans, neolignans and related compounds; Hexoses; Lignan glycosides; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Aryltetralin lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 540.245 304 5.071 731123259382114520 731117634119931034 2215 +1 C22H36O11 [M + H]+ C22H37O11+ Terpenoids 0.632 Fatty acyl glycosides 0.693 Fatty acyl glycosides of mono- and disaccharides 0.538 Lipids and lipid-like molecules 0.974 Saccharolipids 0.866 Saccharolipids 0.866 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Monoterpenoids; Monocyclic monoterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 477.234 304 5.073 731123125541873498 731117634161874078 2216 +1 C13H13NO3 [M + H]+ C13H14NO3+ Shikimates and Phenylpropanoids 0.662 Phenylpropanoids (C6-C3) 0.974 Cinnamic acid amides 0.942 Phenylpropanoids and polyketides 0.931 Cinnamic acids and derivatives 0.816 Hydroxycinnamic acids and derivatives 0.528 Hydroxycinnamic acids and derivatives 0.528 Organic compounds; Organoheterocyclic compounds; Styrenes; Phenols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 232.097 304 5.074 731123117555918649 731117634199622818 2217 +1 C21H20O12 [M + H]+ C21H21O12+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.999 Flavonols 0.996 Phenylpropanoids and polyketides 0.996 Flavonoids 0.997 Flavonoid glycosides 0.991 Flavonoid O-glycosides 0.990 Flavonoid-3-O-glycosides 0.713 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Catechols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Flavonols; Benzenediols; Hexoses; Monosaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 3'-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid-3-O-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 465.103 304 5.074 731123127399950203 731117634245760166 2218 +1 C15H17NO5 [M + H]+ C15H18NO5+ Shikimates and Phenylpropanoids 0.216 Phenylpropanoids (C6-C3) 0.443 Cinnamic acid amides 0.085 Phenylpropanoids and polyketides 0.733 Cinnamic acids and derivatives 0.736 Cinnamic acids and derivatives 0.736 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 292.119 304 5.074 731123131371956113 731117634283508906 2219 +1 C15H10O7 [M + H]+ C15H11O7+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.998 Flavonols 0.972 Phenylpropanoids and polyketides 0.993 Flavonoids 0.990 Flavones 0.977 Flavonols 0.928 Flavonols 0.928 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonols; Benzenediols; Flavones; Benzene and substituted derivatives; Polyols; Benzenoids; 3-hydroxyflavonoids; 3'-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 303.051 304 5.075 731123069761824405 731117634321257646 2220 +1 C25H26O13 [M + H]+ C25H27O13+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.999 Flavones 0.999 Phenylpropanoids and polyketides 0.998 Flavonoids 0.973 Flavonoid glycosides 0.963 Flavonoid C-glycosides 0.974 Flavonoid 8-C-glycosides 0.948 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Monosaccharides; Flavones; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid 8-C-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 535.146 305 5.075 731123082810304188 731117634363200690 2221 +1 C16H26O8 [M + H3N + H]+ C16H30NO8+ Terpenoids 0.806 Monoterpenoids 0.755 Secoiridoid monoterpenoids 0.462 Lipids and lipid-like molecules 0.797 Prenol lipids 0.507 Terpene glycosides 0.513 Terpene glycosides 0.513 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Monocarboxylic acids and derivatives; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 364.197 305 5.076 731123260959172835 731117634400949430 2222 +1 C15H20N6O3 [M + H]+ C15H21N6O3+ Amino acids and Peptides 0.838 Small peptides 0.781 Dipeptides 0.156 Organic acids and derivatives 0.972 Carboxylic acids and derivatives 0.930 Amino acids, peptides, and analogues 0.899 Amino acids and derivatives 0.894 Alpha amino acids and derivatives 0.794 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Aminobenzoic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Guanidines; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Carboximidamides; Organic 1,3-dipolar compounds; Propargyl-type 1,3-dipolar organic compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 333.168 305 5.078 731123161570944946 731117634438698170 2223 +1 C27H34O15 [M + Na]+ C27H34NaO15+ Shikimates and Phenylpropanoids 0.884 Flavonoids 0.985 Chalcones 0.987 Phenylpropanoids and polyketides 0.934 Linear 1,3-diarylpropanoids 0.995 Chalcones and dihydrochalcones 0.996 2'-Hydroxy-dihydrochalcones 0.998 2'-Hydroxy-dihydrochalcones 0.998 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Ketones; Alcohols and polyols; Phenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Benzoyl derivatives; Organooxygen compounds; Butyrophenones; Phloroglucinols and derivatives; Dialkyl ethers; Benzenediols; Benzenetriols and derivatives; Hexoses; Monosaccharides; Chalcones and dihydrochalcones; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; C-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 1,2-diols; Acylphloroglucinols and derivatives; Linear 1,3-diarylpropanoids; 2'-Hydroxy-dihydrochalcones; Cinnamylphenols; Aryl ketones; Aryl alkyl ketones; Vinylogous acids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Phenylketones; Alkyl-phenylketones; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 621.180 305 5.082 731123177509300196 731117634476446910 2224 +1 C29H32O16 [M + H]+ C29H33O16+ Shikimates and Phenylpropanoids 0.999 Flavonoids 0.998 Flavones 0.998 Phenylpropanoids and polyketides 0.993 Flavonoids 0.983 Flavonoid glycosides 0.981 Flavonoid C-glycosides 0.982 Flavonoid 8-C-glycosides 0.586 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Disaccharides; Flavones; Acetals; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid 8-C-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 637.177 305 5.083 731123338973227491 731117634514195650 2225 +1 C27H34O15 [M - H2O + H]+ C27H33O14+ Shikimates and Phenylpropanoids 0.949 Flavonoids 0.989 Chalcones 0.989 Phenylpropanoids and polyketides 0.959 Linear 1,3-diarylpropanoids 0.997 Chalcones and dihydrochalcones 0.998 2'-Hydroxy-dihydrochalcones 0.999 2'-Hydroxy-dihydrochalcones 0.999 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Ketones; Alcohols and polyols; Phenols; Resorcinols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Benzoyl derivatives; Organooxygen compounds; Butyrophenones; Phloroglucinols and derivatives; Dialkyl ethers; Benzenediols; Benzenetriols and derivatives; Hexoses; Monosaccharides; Chalcones and dihydrochalcones; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; C-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 1,2-diols; Acylphloroglucinols and derivatives; Linear 1,3-diarylpropanoids; 2'-Hydroxy-dihydrochalcones; Cinnamylphenols; Aryl ketones; Aryl alkyl ketones; Vinylogous acids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Phenylketones; Alkyl-phenylketones; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 581.187 305 5.084 731124230120225760 731117634551944390 2226 +1 C21H20O12 [M + Na]+ C21H20NaO12+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.999 Flavonols 0.997 Phenylpropanoids and polyketides 0.995 Flavonoids 0.997 Flavonoid glycosides 0.992 Flavonoid O-glycosides 0.992 Flavonoid-3-O-glycosides 0.760 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Catechols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Flavonols; Benzenediols; Hexoses; Monosaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 3'-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid-3-O-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 487.085 305 5.085 731123183481989147 731117634593887434 2227 +1 C25H38O12 [M + H]+ C25H39O12+ Terpenoids 0.998 Apocarotenoids 0.999 Megastigmanes 0.991 Lipids and lipid-like molecules 0.985 Fatty Acyls 0.872 Fatty acyl glycosides 0.541 Fatty acyl glycosides 0.541 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Sesquiterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyclic ketones; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 531.244 305 5.085 731123191161759833 731117634635830478 2228 +1 C27H34O15 [M + H]+ C27H35O15+ Shikimates and Phenylpropanoids 0.951 Flavonoids 0.990 Chalcones 0.990 Phenylpropanoids and polyketides 0.960 Linear 1,3-diarylpropanoids 0.997 Chalcones and dihydrochalcones 0.998 2'-Hydroxy-dihydrochalcones 0.999 2'-Hydroxy-dihydrochalcones 0.999 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Ketones; Alcohols and polyols; Phenols; Resorcinols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Benzoyl derivatives; Organooxygen compounds; Butyrophenones; Phloroglucinols and derivatives; Dialkyl ethers; Benzenediols; Benzenetriols and derivatives; Hexoses; Monosaccharides; Chalcones and dihydrochalcones; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; C-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 1,2-diols; Acylphloroglucinols and derivatives; Linear 1,3-diarylpropanoids; 2'-Hydroxy-dihydrochalcones; Cinnamylphenols; Aryl ketones; Aryl alkyl ketones; Vinylogous acids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Phenylketones; Alkyl-phenylketones; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 599.198 305 5.086 731123471097998235 731117634719716566 2230 +1 C27H28O15 [M + H]+ C27H29O15+ Shikimates and Phenylpropanoids 0.998 Flavonoids 0.990 Flavonols 0.862 Phenylpropanoids and polyketides 0.954 Flavonoids 0.978 Flavonoid glycosides 0.982 Flavonoid O-glycosides 0.976 Flavonoid-3-O-glycosides 0.922 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Flavonoids; Dicarboxylic acids and derivatives; Pyranones and derivatives; Carboxylic acid derivatives; Flavonoid glycosides; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid-3-O-glycosides; Vinylogous acids; Saccharolipids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 593.151 305 5.087 731123858987234767 731117634761659610 2231 +1 C28H32O15 [M + H]+ C28H33O15+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.997 Flavones 0.998 Phenylpropanoids and polyketides 0.998 Flavonoids 0.955 Flavonoid glycosides 0.965 Flavonoid C-glycosides 0.968 Flavonoid 8-C-glycosides 0.949 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Monosaccharides; Flavones; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid 8-C-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 609.182 306 5.092 731123326478395795 731117634803602654 2232 +1 C15H8O7 [M + H]+ C15H9O7+ Shikimates and Phenylpropanoids 0.926 Flavonoids 0.605 Flavonols 0.476 Phenylpropanoids and polyketides 0.769 Flavonoids 0.430 Hydroxyflavonoids 0.447 5-hydroxyflavonoids 0.506 5-hydroxyflavonoids 0.506 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Pyranones and derivatives; Benzene and substituted derivatives; Polyols; Benzenoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 301.035 306 5.093 731123872278984198 731117634853934306 2233 +1 C21H30O9 [M + H3N + H]+ C21H34NO9+ Terpenoids 0.981 Sesquiterpenoids 0.936 Guaiane sesquiterpenoids 0.535 Lipids and lipid-like molecules 0.892 Prenol lipids 0.828 Terpene glycosides 0.585 Terpene glycosides 0.585 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Lactones; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Gamma butyrolactones; Terpene lactones; Hexoses; Monosaccharides; Sesquiterpene lactones; Sesquiterpenoids; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 444.224 306 5.093 731123879019230770 731117634891683046 2234 +1 C18H21NO3 [M + H]+ C18H22NO3+ Alkaloids 0.999 Tyrosine alkaloids 1.000 Isoquinoline alkaloids 0.982 Organoheterocyclic compounds 0.990 Isoquinolines and derivatives 0.970 Benzylisoquinolines 0.992 Benzylisoquinolines 0.992 Organic compounds; Organoheterocyclic compounds; Benzylisoquinolines; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Isoquinolines and derivatives; Tetrahydroisoquinolines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 300.160 306 5.093 731123472792497062 731117634937820394 2235 +1 C28H32O15 [M + Na]+ C28H32NaO15+ Shikimates and Phenylpropanoids 0.999 Flavonoids 0.993 Flavones 0.996 Phenylpropanoids and polyketides 0.989 Flavonoids 0.874 Flavonoid glycosides 0.920 Flavonoid C-glycosides 0.930 Flavonoid 8-C-glycosides 0.941 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Monosaccharides; Flavones; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid 8-C-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 631.164 306 5.093 731123500764310557 731117634975569134 2236 +1 C27H28O16 [M + H]+ C27H29O16+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.998 Flavonols 0.987 Phenylpropanoids and polyketides 0.993 Flavonoids 0.996 Flavonoid glycosides 0.995 Flavonoid O-glycosides 0.994 Flavonoid-3-O-glycosides 0.966 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Catechols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Flavonoids; Dicarboxylic acids and derivatives; Pyranones and derivatives; Carboxylic acid derivatives; Flavonoid glycosides; Carboxylic acids; Carboxylic acid esters; Benzenediols; Monosaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 3'-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid-3-O-glycosides; Vinylogous acids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 609.146 306 5.098 731123120290604879 731117635017512178 2237 +1 C24H31NO12 [M + H]+ C24H32NO12+ Alkaloids 0.655 Tyrosine alkaloids 0.935 Terpenoid tetrahydroisoquinoline alkaloids 0.769 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.983 Monosaccharides 0.941 Hexoses 0.689 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 526.192 306 5.099 731123188359964735 731117635097203962 2239 +1 C21H27NO10 [M + H]+ C21H28NO10+ Amino acids and Peptides 0.410 Amino acid glycosides 0.787 Cyanogenic glycosides 0.818 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.983 Monosaccharides 0.950 Hexoses 0.852 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 454.172 306 5.100 731123127081183088 731117635134952702 2240 +1 C23H34N2O10 [M + H]+ C23H35N2O10+ Carbohydrates 0.892 Nucleosides 0.610 Pyrimidine nucleosides 0.828 Benzenoids 0.969 Benzene and substituted derivatives 0.954 Benzoic acids and derivatives 0.798 Methoxybenzoic acids and derivatives 0.674 Methoxybenzoic acids and derivatives 0.674 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Organic carbonic acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Benzoic acid esters; Monosaccharides; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Methoxybenzoic acids and derivatives; Benzenoids; Vinylogous amides; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 499.229 306 5.100 731123129442576262 731117635176895746 2241 +1 C18H18O7 [M + H]+ C18H19O7+ Shikimates and Phenylpropanoids 0.871 Flavonoids 0.379 Neolignans 0.174 Benzenoids 0.997 Phenols 0.902 Methoxyphenols 0.695 Methoxyphenols 0.695 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Organic acids and derivatives; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 347.113 306 5.101 731123521538698361 731117635214644486 2242 +1 C26H32O11 [M - H2O + H]+ C26H31O10+ Shikimates and Phenylpropanoids 0.998 Lignans 0.983 Furofuranoid lignans 0.629 Lignans, neolignans and related compounds 0.958 Lignan glycosides 0.936 Lignan glycosides 0.936 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Styrenes; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Benzofurans; Organooxygen compounds; Monocarboxylic acids and derivatives; Lignans, neolignans and related compounds; Lignan glycosides; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; 2-arylbenzofuran flavonoids; Furanoid lignans; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Coumarans; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 503.192 306 5.102 731123212749842544 731117635260781834 2243 +1 C26H35NO11 [M + H]+ C26H36NO11+ Shikimates and Phenylpropanoids 0.943 Lignans 0.746 Furofuranoid lignans 0.175 Lignans, neolignans and related compounds 0.804 Lignan glycosides 0.913 Lignan glycosides 0.913 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Lignans, neolignans and related compounds; Hexoses; Lignan glycosides; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Fatty acyl glycosides of mono- and disaccharides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 538.229 306 5.103 731123176120985556 731117635302724878 2244 +1 C17H19NO3 [M + H]+ C17H20NO3+ Alkaloids 0.999 Tyrosine alkaloids 1.000 Isoquinoline alkaloids 0.991 Organoheterocyclic compounds 0.983 Isoquinolines and derivatives 0.942 Benzylisoquinolines 0.975 Benzylisoquinolines 0.975 Organic compounds; Organoheterocyclic compounds; Benzylisoquinolines; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Dialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Secondary amines; Isoquinolines and derivatives; Tetrahydroisoquinolines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 286.144 306 5.103 731123177857427439 731117635348862226 2245 +1 C21H27NO10 [M + Na]+ C21H27NNaO10+ Alkaloids 0.915 Tyrosine alkaloids 0.727 Terpenoid tetrahydroisoquinoline alkaloids 0.515 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.993 Monosaccharides 0.981 Hexoses 0.878 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 476.153 306 5.104 731123178989889530 731117635390805270 2246 +1 C32H29NO9 [M + K]+ C32H29KNO9+ Alkaloids 0.672 Tyrosine alkaloids 0.487 Anthraquinones and anthrones 0.255 Organic oxygen compounds 0.999 Organooxygen compounds 0.998 Carbohydrates and carbohydrate conjugates 0.892 Glycosyl compounds 0.775 O-glycosyl compounds 0.832 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 610.150 306 5.104 731123287882410256 731117635432748314 2247 +1 C19H25NO7 [M + H]+ C19H26NO7+ Amino acids and Peptides 0.967 Amino acid glycosides 0.996 Cyanogenic glycosides 0.996 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.988 Monosaccharides 0.935 Hexoses 0.871 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 380.171 306 5.107 731123180671805456 731117635470497054 2248 +1 C30H32O18 [M + H]+ C30H33O18+ Shikimates and Phenylpropanoids 0.994 Flavonoids 0.991 Flavones 0.995 Phenylpropanoids and polyketides 0.966 Flavonoids 0.952 Flavonoid glycosides 0.952 Flavonoid O-glycosides 0.611 Flavonoid-7-O-glycosides 0.575 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Carboxylic acid derivatives; Flavonoid glycosides; Carboxylic acid esters; Disaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Flavonoid C-glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 1-benzopyrans; Flavonoid-7-O-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 681.167 306 5.108 731123387069311575 731117635512440098 2249 +7 C19H29NO7S [M + K]+ C19H29KNO7S+ Amino acids and Peptides 0.272 Sesquiterpenoids 0.194 Leukotrienes 0.248 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.990 Amino acids, peptides, and analogues 0.970 Amino acids and derivatives 0.969 N-acyl-alpha amino acids 0.818 Organic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Thioethers; Carboxylic acids; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; N-acyl-alpha amino acids; Alpha amino acids; Sulfenyl compounds; Dialkylthioethers; Organic oxides; Hydrocarbon derivatives; Cysteine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 454.129 306 5.108 731123161260566444 731117635550188838 2250 +1 C18H35NO7 [M + H]+ C18H36NO7+ Fatty acids 0.959 Fatty acyl glycosides 0.559 Sphingoid bases 0.159 Organic acids and derivatives 0.934 Carboxylic acids and derivatives 0.933 Amino acids, peptides, and analogues 0.470 Amino acids and derivatives 0.469 Amino acids 0.571 Organic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Branched fatty acids; Hydroxy fatty acids; Monoalkylamines; Amino fatty acids; Carboxylic acid derivatives; Carboxylic acids; Monosaccharides; Secondary alcohols; Carbonyl compounds; Polyols; Amines; Primary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 378.249 307 5.110 731123163642931133 731117635592131882 2251 +1 C16H31NO7 [M + H]+ C16H32NO7+ Amino acids and Peptides 0.898 Amino acid glycosides 0.949 Cyanogenic glycosides 0.933 Lipids and lipid-like molecules 0.853 Fatty Acyls 0.665 Fatty acyl glycosides 0.693 Alkyl glycosides 0.594 Alkyl glycosides 0.594 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Monoalkylamines; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Polyols; Amines; Primary amines; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 350.218 307 5.112 731123170005690312 731117635629880622 2252 +1 C16H22O4 [M + H]+ C16H23O4+ Terpenoids 0.990 Sesquiterpenoids 0.959 Eudesmane sesquiterpenoids 0.163 Lipids and lipid-like molecules 0.769 Prenol lipids 0.787 Terpene lactones 0.555 Sesquiterpene lactones 0.628 Sesquiterpene lactones 0.628 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Ketones; Alcohols and polyols; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Gamma butyrolactones; Terpene lactones; Sesquiterpene lactones; Sesquiterpenoids; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 279.160 307 5.112 731123180260763653 731117635667629362 2253 +1 C27H34N4O6 [M + H]+ C27H35N4O6+ Amino acids and Peptides 0.998 Oligopeptides 0.933 Cyclic peptides 0.399 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.995 Peptides 0.957 Oligopeptides 0.873 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenols; Phenethylamines; Amphetamines and derivatives; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Ureas; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; N-carbamoyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; N-acyl-alpha amino acids; Benzenoids; Phenylpropanoic acids; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Oligopeptides; Chemical entities 511.255 307 5.112 731123393331407481 731117635709572406 2254 +1 C22H29N5O4S [M + K]+ C22H29KN5O4S+ Alkaloids 0.205 Oligopeptides 0.088 Cyclamides 0.115 Benzenoids 0.963 Benzene and substituted derivatives 0.593 Benzene and substituted derivatives 0.593 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Tetrazoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Dialkyl ethers; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 498.155 307 5.117 731123435190561544 731117635751515450 2255 +1 C13H18O2 [M + H]+ C13H19O2+ Terpenoids 0.985 Sesquiterpenoids 0.631 Apocarotenoids(ε-) 0.675 Organic oxygen compounds 0.999 Organooxygen compounds 0.999 Carbonyl compounds 0.962 Ketones 0.943 Cyclohexenones 0.549 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organooxygen compounds; Carbonyl compounds; Cyclic ketones; Organic oxides; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 207.138 307 5.118 731123395378227844 731117635793458494 2256 +1 C22H34O12 [M - H2O + H]+ C22H33O11+ Terpenoids 0.989 Apocarotenoids 0.996 Megastigmanes 0.990 Lipids and lipid-like molecules 0.947 Prenol lipids 0.895 Sesquiterpenoids 0.846 Sesquiterpenoids 0.846 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Sesquiterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyclic ketones; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 473.202 307 5.119 731123189509204043 731117635831207234 2257 +1 C22H32O11 [M - H2O + H]+ C22H31O10+ Terpenoids 0.757 Apocarotenoids 0.937 Megastigmanes 0.797 Lipids and lipid-like molecules 0.900 Saccharolipids 0.779 Saccharolipids 0.779 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Sesquiterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyclic ketones; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 455.192 307 5.119 731123476508650425 731117635873150278 2258 +1 C23H31N3O5 [M + H]+ C23H32N3O5+ Amino acids and Peptides 0.990 Small peptides 0.917 Tripeptides 0.866 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.998 Peptides 0.971 Oligopeptides 0.670 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenethylamines; Amphetamines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; N-acyl-alpha amino acids; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Phenylalanine and derivatives; Leucine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Oligopeptides; Chemical entities 430.233 307 5.120 731123196949899364 731117635910899018 2259 +1 C26H45NO19 [M + Na]+ C26H45NNaO19+ Carbohydrates 0.986 Saccharides 0.955 Cyanogenic glycosides 0.649 Lipids and lipid-like molecules 0.468 Saccharolipids 0.776 Saccharolipids 0.776 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 698.251 307 5.122 731123214511450238 731117635948647758 2260 +1 C27H30O15 [M + H]+ C27H31O15+ Shikimates and Phenylpropanoids 0.935 Flavonoids 0.935 Flavones 0.966 Phenylpropanoids and polyketides 0.910 Flavonoids 0.629 Flavonoid glycosides 0.524 Flavonoid glycosides 0.524 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Disaccharides; Flavones; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 595.167 308 5.127 731123419751328464 731117635986396498 2261 +1 C14H15NO2 [M + H]+ C14H16NO2+ Amino acids and Peptides 0.808 Phenylpropanoids (C6-C3) 0.972 Cinnamic acid amides 0.907 Phenylpropanoids and polyketides 0.977 Cinnamic acids and derivatives 0.957 Cinnamic acids and derivatives 0.957 Organic compounds; Organoheterocyclic compounds; Styrenes; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 230.118 308 5.127 731123184664782887 731117636028339542 2262 +1 C17H22N2O4S [M + H]+ C17H23N2O4S+ Amino acids and Peptides 0.968 Phenylpropanoids (C6-C3) 0.794 Cinnamic acid amides 0.499 Organic acids and derivatives 0.996 Carboxylic acids and derivatives 0.981 Amino acids, peptides, and analogues 0.530 Amino acids and derivatives 0.526 Amino acids and derivatives 0.526 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Amino acids, peptides, and analogues; Styrenes; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Sulfonyls; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 351.138 308 5.127 731123186745157683 731117636066088282 2263 +1 C36H55N9O8 [M + Na]+ C36H55N9NaO8+ Amino acids and Peptides 1.000 Oligopeptides 1.000 Linear peptides 0.293 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 1.000 Peptides 0.992 Oligopeptides 0.936 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenols; Phenethylamines; Amphetamines and derivatives; Pyrrolidines; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Guanidines; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Pyrrolidinecarboxamides; Benzene and substituted derivatives; Alpha amino acid amides; N-acyl-alpha amino acids; Benzenoids; Amines; Primary amines; Phenylpropanoic acids; N-acylpyrrolidines; Carboximidamides; Organic 1,3-dipolar compounds; Propargyl-type 1,3-dipolar organic compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Amino acids; Valine and derivatives; Aspartic acid and derivatives; Tyrosine and derivatives; Phenylalanine and derivatives; Proline and derivatives; Isoleucine and derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Oligopeptides; Chemical entities 764.409 308 5.129 731123281423182073 731117636108031326 2264 +1 C14H17NO6 [M + H]+ C14H18NO6+ Alkaloids 0.665 Tyrosine alkaloids 0.174 Phenylethylamines 0.015 Organoheterocyclic compounds 0.874 Benzodioxoles 0.895 Benzodioxoles 0.895 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Methyl esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 296.113 308 5.130 731123227794811040 731117636149974370 2265 +1 C16H28O7 [M + Na]+ C16H28NaO7+ Terpenoids 0.989 Monoterpenoids 0.946 Menthane monoterpenoids 0.572 Lipids and lipid-like molecules 0.926 Prenol lipids 0.920 Terpene glycosides 0.770 Terpene glycosides 0.770 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Menthane monoterpenoids; Hexoses; Monosaccharides; Monoterpenoids; Monocyclic monoterpenoids; Acetals; Secondary alcohols; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 355.173 308 5.130 731123276020918510 731117636187723110 2266 +1 C29H39N5O9 [M + H]+ C29H40N5O9+ Alkaloids 0.638 Tyrosine alkaloids 0.316 Isoquinoline alkaloids 0.225 Benzenoids 0.928 Phenol ethers 0.841 Anisoles 0.811 Anisoles 0.811 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Dialkyl ethers; Secondary alcohols; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 602.282 308 5.131 731123300339493206 731117636271609198 2268 +1 C22H22O10 [M + Na]+ C22H22NaO10+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.967 Flavones 0.985 Phenylpropanoids and polyketides 0.998 Flavonoids 0.779 Flavonoid glycosides 0.844 Flavonoid C-glycosides 0.864 Flavonoid C-glycosides 0.864 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Hexoses; Monosaccharides; Flavones; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; O-methylated flavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 469.111 308 5.135 731123284946397445 731117636309357938 2269 +1 C22H22O10 [M + H]+ C22H23O10+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.950 Flavones 0.983 Phenylpropanoids and polyketides 0.999 Flavonoids 0.703 Flavonoid glycosides 0.760 Flavonoid C-glycosides 0.819 Flavonoid C-glycosides 0.819 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Isoflavones; Flavonoid glycosides; Dialkyl ethers; Hexoses; Monosaccharides; Flavones; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Isoflavonoids; O-methylated flavonoids; Isoflavonoid C-glycosides; Isoflav-2-enes; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 447.129 308 5.135 731123479012649928 731117636347106678 2270 +1 C21H31NO12 [M + H]+ C21H32NO12+ Amino acids and Peptides 0.949 Amino acid glycosides 0.995 Cyanogenic glycosides 0.997 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.994 Glycosyl compounds 0.917 Cyanogenic glycosides 0.852 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Styrenes; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty acid esters; Nitriles; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Cyanogenic glycosides; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 490.193 308 5.138 731123436411104019 731117636384855418 2271 +1 C37H38O18 [M + H]+ C37H39O18+ Shikimates and Phenylpropanoids 0.998 Flavonoids 0.992 Flavones 0.989 Phenylpropanoids and polyketides 1.000 Flavonoids 0.932 Flavonoid glycosides 0.939 Flavonoid C-glycosides 0.919 Flavonoid C-glycosides 0.919 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Pyrans; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Chromones; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Flavonoids; Cinnamic acids and derivatives; Pyranones and derivatives; Carboxylic acid derivatives; Flavonoid glycosides; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Disaccharides; Flavones; Acetals; Secondary alcohols; Flavonoid C-glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Vinylogous acids; Fatty Acyls; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 771.214 309 5.147 731123546436087143 731117636422604158 2272 +1 C13H14O3 [M + H]+ C13H15O3+ Shikimates and Phenylpropanoids 0.854 Phenylpropanoids (C6-C3) 0.555 Cinnamic acids and derivatives 0.549 Benzenoids 0.998 Phenol ethers 0.918 Anisoles 0.887 Anisoles 0.887 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 219.102 309 5.150 731123552232615307 731117636540044682 2275 +1 C26H34O11 [M + H3N + H]+ C26H38NO11+ Shikimates and Phenylpropanoids 1.000 Lignans 0.993 Arylnaphthalene and aryltetralin lignans 1.000 Lignans, neolignans and related compounds 0.962 Lignan glycosides 0.973 Lignan glycosides 0.973 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Tetralins; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Primary alcohols; Organooxygen compounds; Lignans, neolignans and related compounds; Hexoses; Lignan glycosides; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Aryltetralin lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 540.245 309 5.152 731123291732781353 731117636577793422 2276 +1 C11H13NO6S [M + K]+ C11H13KNO6S+ Amino acids and Peptides 0.292 Phenolic acids (C6-C1) 0.119 Simple phenolic acids 0.072 Organic oxygen compounds 1.000 Organooxygen compounds 0.992 Ethers 0.506 Alkyl aryl ethers 0.588 Alkyl aryl ethers 0.588 Organic compounds; Organosulfur compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Sulfonyls; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 326.009 309 5.156 731123566317088239 731117636615542162 2277 +1 C38H49N3O11 [M + Na]+ C38H49N3NaO11+ Alkaloids 0.669 Tyrosine alkaloids 0.552 Isoquinoline alkaloids 0.395 Lignans, neolignans and related compounds 0.558 Lignans, neolignans and related compounds 0.558 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Monosaccharides; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Amines; Aralkylamines; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 746.324 309 5.158 731123326029605257 731117636653290902 2278 +1 C26H39NO15 [M + H]+ C26H40NO15+ Amino acids and Peptides 0.909 Amino acid glycosides 0.976 Cyanogenic glycosides 0.992 Lipids and lipid-like molecules 0.441 Saccharolipids 0.805 Saccharolipids 0.805 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Carboxylic acid derivatives; Carboxylic acid esters; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 606.241 309 5.158 731123348418800121 731117636695233946 2279 +1 C28H37N5O13 [M + H]+ C28H38N5O13+ Carbohydrates 0.993 Nucleosides 0.992 Purine nucleosides 0.882 Nucleosides, nucleotides, and analogues 0.915 Purine nucleosides 0.581 Purine nucleosides 0.581 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrimidines and pyrimidine derivatives; Imidazoles; Alkyl aryl ethers; Alcohols and polyols; Purines and purine derivatives; Hypoxanthines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Nucleosides, nucleotides, and analogues; Pyrimidones; Organooxygen compounds; Azoles; Purine nucleosides; Purinones; Carboxylic acid derivatives; Diazines; Pentoses; 6-oxopurines; Monosaccharides; Secondary alcohols; Imidazopyrimidines; Carbonyl compounds; Oxolanes; Glycosyl compounds; Glycosylamines; Benzene and substituted derivatives; Substituted imidazoles; N-substituted imidazoles; Phenol ethers; Benzenoids; Tetrahydrofurans; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; 5'-deoxyribonucleosides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 652.246 310 5.159 731123363170167300 731117636732982686 2280 +1 C28H32O15 [M + H]+ C28H33O15+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.997 Flavones 0.998 Phenylpropanoids and polyketides 0.996 Flavonoids 0.923 Flavonoid glycosides 0.947 Flavonoid C-glycosides 0.956 Flavonoid 8-C-glycosides 0.953 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Monosaccharides; Flavones; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid 8-C-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 609.182 310 5.159 731123607559679940 731117636774925730 2281 +1 C19H25NO3 [M + H]+ C19H26NO3+ Alkaloids 0.997 Tyrosine alkaloids 1.000 Phenylethylamines 0.642 Organoheterocyclic compounds 0.103 Isoquinolines and derivatives 0.474 Benzylisoquinolines 0.662 Benzylisoquinolines 0.662 Organic compounds; Benzylisoquinolines; Alkyl aryl ethers; Phenols; Anisoles; Phenethylamines; Ethers; Organonitrogen compounds; Organooxygen compounds; Dialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Secondary amines; Aralkylamines; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 316.191 310 5.160 731123572281388564 731117636858811814 2282 +1 C16H23NO9 [M + H]+ C16H24NO9+ Amino acids and Peptides 0.986 Amino acid glycosides 0.998 Cyanogenic glycosides 0.998 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.974 Glycosyl compounds 0.790 Cyanogenic glycosides 0.834 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Organooxygen compounds; Nitriles; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Cyanogenic glycosides; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 374.145 310 5.165 731123373219719711 731117636942697902 2285 +1 C17H16N4O5 [M + Na]+ C17H16N4NaO5+ Alkaloids 0.718 Anthranilic acid alkaloids 0.372 Quinazoline alkaloids 0.171 Benzenoids 0.990 Benzene and substituted derivatives 0.900 Benzene and substituted derivatives 0.900 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 379.101 310 5.166 731123289442691355 731117636980446642 2286 +1 C16H21NO6 [M + H]+ C16H22NO6+ Alkaloids 0.769 Ornithine alkaloids 0.572 Pyrrolidine alkaloids 0.533 Benzenoids 0.946 Phenol ethers 0.668 Anisoles 0.536 Anisoles 0.536 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Lactams; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 324.145 310 5.166 731123292072519987 731117637018195382 2287 +1 C17H23NO11 [M + H]+ C17H24NO11+ Amino acids and Peptides 0.552 Amino acid glycosides 0.750 Cyanogenic glycosides 0.869 Organoheterocyclic compounds 0.974 Benzodioxoles 0.886 Benzodioxoles 0.886 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid derivatives; Acetals; Secondary alcohols; Carbonyl compounds; Polyols; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 418.135 310 5.169 731123295918696778 731117637097887166 2289 +1 C21H28N2O10 [M + H]+ C21H29N2O10+ Alkaloids 0.771 Anthranilic acid alkaloids 0.415 Cyanogenic glycosides 0.168 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.936 Glycosyl compounds 0.865 Glycosylamines 0.670 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Monosaccharides; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; Glycosylamines; Polyols; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 469.182 310 5.170 731123586898538141 731117637135635906 2290 +1 C19H27N3O3 [M + H]+ C19H28N3O3+ Amino acids and Peptides 0.921 Small peptides 0.782 Dipeptides 0.459 Organic acids and derivatives 0.987 Carboxylic acids and derivatives 0.975 Amino acids, peptides, and analogues 0.875 Amino acids and derivatives 0.868 N-acyl-alpha amino acids and derivatives 0.710 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrroles; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Substituted pyrroles; Alpha amino acid amides; Benzenoids; Amines; Indoles; Fatty Acyls; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 346.213 310 5.171 731123588077137587 731117637173384646 2291 +1 C19H26O10 [M + Na]+ C19H26NaO10+ Shikimates and Phenylpropanoids 0.600 Monoterpenoids 0.292 Secoiridoid monoterpenoids 0.180 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.985 Monosaccharides 0.903 Hexoses 0.540 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 437.142 310 5.171 731123322980346227 731117637215327690 2292 +1 C15H19NO6 [M + H]+ C15H20NO6+ Alkaloids 0.568 Lysine alkaloids 0.384 Piperidine alkaloids 0.505 Organic acids and derivatives 0.992 Carboxylic acids and derivatives 0.976 Amino acids, peptides, and analogues 0.358 Amino acids and derivatives 0.357 N-acyl-alpha amino acids and derivatives 0.568 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 310.129 310 5.173 731123317661968737 731117637253076430 2293 +1 C12H18O9 [M + H]+ C12H19O9+ Carbohydrates 0.771 Saccharides 0.840 Disaccharides 0.554 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.989 Monosaccharides 0.814 Hexoses 0.636 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Monocarboxylic acids and derivatives; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 307.103 310 5.174 731123324188305789 731117637295019474 2294 +1 C18H33NO7 [M + H]+ C18H34NO7+ Fatty acids 0.768 Linear polyketides 0.282 Open-chain polyketides 0.245 Organic oxygen compounds 0.999 Organooxygen compounds 0.997 Carbohydrates and carbohydrate conjugates 0.740 Monosaccharides 0.698 Monosaccharides 0.698 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acids; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Polyols; Amines; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 376.234 310 5.175 731123328240003486 731117637332768214 2295 +1 C34H48O17 [M + Na]+ C34H48NaO17+ Shikimates and Phenylpropanoids 0.712 Coumarins 0.372 Simple coumarins 0.241 Lipids and lipid-like molecules 0.992 Saccharolipids 0.996 Saccharolipids 0.996 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Pyrans; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Phenol ethers; Benzenoids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 751.279 310 5.175 731123412721674926 731117637374711258 2296 +1 C24H29NO9 [M + H]+ C24H30NO9+ Amino acids and Peptides 0.996 Amino acid glycosides 0.959 Cyanogenic glycosides 0.875 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.983 Monosaccharides 0.935 Hexoses 0.813 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Styrenes; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 476.192 311 5.175 731123330936940970 731117637412459998 2297 +1 C20H27NO8 [M + H]+ C20H28NO8+ Amino acids and Peptides 0.754 Amino acid glycosides 0.778 Cyanogenic glycosides 0.889 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.974 Monosaccharides 0.949 Hexoses 0.797 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 410.182 311 5.177 731123334753757633 731117637454403042 2298 +1 C12H16O4 [M + H]+ C12H17O4+ Shikimates and Phenylpropanoids 0.666 Phenylpropanoids (C6-C3) 0.922 Cinnamic acids and derivatives 0.561 Benzenoids 0.999 Benzene and substituted derivatives 0.983 Methoxybenzenes 0.979 Dimethoxybenzenes 0.744 Dimethoxybenzenes 0.744 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 225.113 311 5.177 731123484381359070 731117637496346086 2299 +1 C17H31NO10 [M + H]+ C17H32NO10+ Amino acids and Peptides 0.988 Amino acid glycosides 0.997 Cyanogenic glycosides 0.998 Lipids and lipid-like molecules 0.905 Saccharolipids 0.560 Saccharolipids 0.560 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Branched fatty acids; Hydroxy fatty acids; Nitriles; Carboxylic acids; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Heterocyclic fatty acids; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 410.203 311 5.178 731123596834844488 731117637538289130 2300 +1 C15H20N2O3 [M + H]+ C15H21N2O3+ Alkaloids 0.689 Ornithine alkaloids 0.426 Polyamines 0.854 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.989 Amino acids, peptides, and analogues 0.771 Amino acids and derivatives 0.765 Amino acids and derivatives 0.765 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Styrenes; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 277.155 311 5.181 731123335642950092 731117637580232174 2301 +1 C20H25NO10 [M + H]+ C20H26NO10+ Amino acids and Peptides 0.993 Amino acid glycosides 0.999 Cyanogenic glycosides 1.000 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.993 Glycosyl compounds 0.966 Cyanogenic glycosides 0.958 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Monocarboxylic acids and derivatives; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Cyanogenic glycosides; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 440.156 311 5.181 731123348121004526 731117637617980914 2302 +1 C21H37NO11 [M + H]+ C21H38NO11+ Amino acids and Peptides 0.451 Linear polyketides 0.752 Open-chain polyketides 0.437 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.945 Glycosyl compounds 0.696 O-glycosyl compounds 0.654 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 480.245 311 5.182 731124152378800770 731117637655729654 2303 +1 C22H36O11 [M + H]+ C22H37O11+ Terpenoids 0.649 Apocarotenoids 0.392 Megastigmanes 0.505 Lipids and lipid-like molecules 0.891 Prenol lipids 0.625 Terpene glycosides 0.556 Terpene glycosides 0.556 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 477.234 311 5.182 731123365632223765 731117637693478394 2304 +1 C14H16O4 [M + H]+ C14H17O4+ Shikimates and Phenylpropanoids 0.498 Coumarins 0.436 Isocoumarins 0.340 Benzenoids 0.984 Phenol ethers 0.839 Anisoles 0.856 Anisoles 0.856 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 249.113 311 5.183 731123375333648943 731117637731227134 2305 +1 C28H38O13 [M + H3N + H]+ C28H42NO13+ Shikimates and Phenylpropanoids 1.000 Lignans 0.999 Arylnaphthalene and aryltetralin lignans 1.000 Lignans, neolignans and related compounds 0.988 Lignan glycosides 0.988 Lignan glycosides 0.988 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Tetralins; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Primary alcohols; Organooxygen compounds; Lignans, neolignans and related compounds; Hexoses; Lignan glycosides; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Aryltetralin lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 600.266 311 5.183 731124153733560973 731117637773170178 2306 +1 C24H35NO9 [M + H]+ C24H36NO9+ Amino acids and Peptides 0.508 Macrolides 0.422 Cyanogenic glycosides 0.382 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.773 Monosaccharides 0.768 Monosaccharides 0.768 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Polyols; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 482.239 311 5.184 731123386050095692 731117637810918918 2307 +1 C20H27NO3 [M + H]+ C20H28NO3+ Alkaloids 0.985 Tyrosine alkaloids 0.999 Phenylethylamines 0.977 Benzenoids 1.000 Benzene and substituted derivatives 0.998 Methoxybenzenes 0.956 Dimethoxybenzenes 0.736 Dimethoxybenzenes 0.736 Organic compounds; Alkyl aryl ethers; Anisoles; Phenylmethylamines; Phenethylamines; Ethers; Organonitrogen compounds; Organooxygen compounds; Dialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Secondary amines; Benzylamines; Aralkylamines; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 330.207 311 5.185 731123378391296570 731117637848667658 2308 +1 C15H18O4 [M + H]+ C15H19O4+ Terpenoids 0.999 Sesquiterpenoids 0.994 Eudesmane sesquiterpenoids 0.763 Lipids and lipid-like molecules 0.725 Prenol lipids 0.779 Terpene lactones 0.709 Sesquiterpene lactones 0.776 Eudesmanolides, secoeudesmanolides, and derivatives 0.598 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Ketones; Alcohols and polyols; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Gamma butyrolactones; Terpene lactones; Sesquiterpene lactones; Sesquiterpenoids; Naphthofurans; Eudesmanolides, secoeudesmanolides, and derivatives; Carbonyl compounds; Tetrahydrofurans; Cyclic ketones; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 263.128 311 5.186 731123601431801718 731117637886416398 2309 +1 C19H29NO10 [M + H]+ C19H30NO10+ Amino acids and Peptides 0.994 Amino acid glycosides 0.999 Cyanogenic glycosides 0.999 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.996 Glycosyl compounds 0.978 Cyanogenic glycosides 0.959 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Cyanogenic glycosides; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 432.187 311 5.190 731123397978696333 731117637928359442 2310 +1 C26H28O15 [M + H]+ C26H29O15+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.999 Flavonols 0.754 Phenylpropanoids and polyketides 0.999 Flavonoids 0.988 Flavonoid glycosides 0.989 Flavonoid O-glycosides 0.986 Flavonoid-3-O-glycosides 0.921 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Disaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid-3-O-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 581.151 311 5.190 731123399136324248 731117637966108182 2311 +1 C16H28O7 [M + Na]+ C16H28NaO7+ Terpenoids 0.976 Monoterpenoids 0.599 Megastigmanes 0.264 Lipids and lipid-like molecules 0.742 Prenol lipids 0.759 Terpene glycosides 0.658 Terpene glycosides 0.658 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 355.173 311 5.191 731123380010297921 731117638003856922 2312 +1 C19H21NO3 [M + H]+ C19H22NO3+ Alkaloids 0.999 Tyrosine alkaloids 1.000 Isoquinoline alkaloids 0.730 Alkaloids and derivatives 0.903 Morphinans 0.731 Morphinans 0.731 Organic compounds; Organoheterocyclic compounds; Phenanthrenes and derivatives; Morphinans; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Coumarans; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 312.160 311 5.191 731123400692411043 731117638045799966 2313 +1 C19H33NO11 [M + H]+ C19H34NO11+ Amino acids and Peptides 0.954 Amino acid glycosides 0.985 Cyanogenic glycosides 0.989 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.978 Glycosyl compounds 0.876 Cyanogenic glycosides 0.661 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Monosaccharides; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 452.213 312 5.194 731123390407977570 731117638083548706 2314 +1 C20H23NO4 [M + H]+ C20H24NO4+ Alkaloids 1.000 Tyrosine alkaloids 1.000 Aporphine alkaloids 0.960 Alkaloids and derivatives 0.984 Aporphines 0.994 Aporphines 0.994 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Phenanthrenes and derivatives; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Aporphines; Quinolines and derivatives; Benzoquinolines; Trialkylamines; Phenol ethers; Naphthols and derivatives; Benzenoids; Amines; Tertiary amines; Tetrahydroisoquinolines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 342.171 312 5.195 731123392190556782 731117638121297446 2315 +1 C19H33NO13 [M + H]+ C19H34NO13+ Amino acids and Peptides 0.692 Amino acid glycosides 0.983 Cyanogenic glycosides 0.991 Lipids and lipid-like molecules 0.565 Saccharolipids 0.636 Saccharolipids 0.636 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Nitriles; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 484.203 312 5.200 731123415867402938 731117638163240490 2316 +1 C20H33N3O7S [M + H]+ C20H34N3O7S+ Fatty acids 0.954 Eicosanoids 0.973 Leukotrienes 0.603 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.996 Amino acids, peptides, and analogues 0.992 Peptides 0.956 Gamma-glutamyl peptides 0.809 Organic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Hydroxyeicosatetraenoic acids; Alpha amino acids and derivatives; Alcohols and polyols; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Hydroxy fatty acids; Dicarboxylic acids and derivatives; Amino acids and derivatives; Peptides; Monoalkylamines; Carboxylic acid amides; Eicosanoids; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Thioethers; Carboxylic acids; Thia fatty acids; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; N-acyl-alpha amino acids; Alpha amino acids; Amines; Primary amines; Gamma-glutamyl peptides; Sulfenyl compounds; Dialkylthioethers; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Cysteine and derivatives; Glutamine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Oligopeptides; Chemical entities 460.212 312 5.203 731123415993232069 731117638297458222 2317 +1 C18H28N2O3 [M + H]+ C18H29N2O3+ Amino acids and Peptides 0.936 Small peptides 0.914 Dipeptides 0.755 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.997 Amino acids and derivatives 0.996 Phenylalanine and derivatives 0.982 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenethylamines; Amphetamines and derivatives; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; N-acyl-alpha amino acids; Benzenoids; Phenylpropanoic acids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 321.218 312 5.203 731123437807807264 731117638339401266 2318 +1 C30H24O12 [M + H]+ C30H25O12+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.990 Proanthocyanins 0.999 Phenylpropanoids and polyketides 0.998 Flavonoids 0.999 Biflavonoids and polyflavonoids 0.960 Biflavonoids and polyflavonoids 0.960 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Catechols; Tannins; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Flavonoids; Flavans; Proanthocyanidins; Benzenediols; Catechins; Biflavonoids and polyflavonoids; Secondary alcohols; Benzene and substituted derivatives; Polyols; Benzenoids; 3-hydroxyflavonoids; 3'-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; Flavan-3-ols; 1-benzopyrans; Oxacyclic compounds; Hydrocarbon derivatives; Ketals; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; B-type proanthocyanidins; A-type proanthocyanidins; Chemical entities 577.135 312 5.204 731123420908956379 731117638465230394 2320 +1 C15H19NO5 [M + H]+ C15H20NO5+ Alkaloids 0.608 Phenylpropanoids (C6-C3) 0.779 Cinnamic acid amides 0.415 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.990 Amino acids, peptides, and analogues 0.625 Amino acids and derivatives 0.622 Alpha amino acids and derivatives 0.587 Organic compounds; Amino acids, peptides, and analogues; Styrenes; Alpha amino acids and derivatives; Phenols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 294.134 312 5.205 731123439275813686 731117638507173438 2322 +1 C24H33N5O8 [M + H]+ C24H34N5O8+ Amino acids and Peptides 0.997 Oligopeptides 0.960 Tripeptides 0.904 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.998 Peptides 0.995 Oligopeptides 0.964 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Phenols; Phenethylamines; Amphetamines and derivatives; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Pyrrolidinecarboxamides; Benzene and substituted derivatives; Alpha amino acid amides; N-acyl-alpha amino acids; Benzenoids; Amines; Primary amines; N-acylpyrrolidines; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Amino acids; Serine and derivatives; Tyrosine and derivatives; Phenylalanine and derivatives; Proline and derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Oligopeptides; Chemical entities 520.241 312 5.206 731123438822828843 731117638549116482 2323 +1 C17H22N2O5S [M + H]+ C17H23N2O5S+ Amino acids and Peptides 0.883 Phenylpropanoids (C6-C3) 0.524 Dipeptides 0.130 Organic acids and derivatives 0.994 Carboxylic acids and derivatives 0.971 Amino acids, peptides, and analogues 0.721 Amino acids and derivatives 0.718 Alpha amino acids and derivatives 0.743 Organic compounds; Organosulfur compounds; Amino acids, peptides, and analogues; Styrenes; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Sulfonyls; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 367.133 313 5.209 731123441972751191 731117638633002570 2325 +1 C17H30O8 [M + Na]+ C17H30NaO8+ Terpenoids 0.823 Monoterpenoids 0.665 Fatty acyl glycosides of mono- and disaccharides 0.586 Lipids and lipid-like molecules 0.912 Fatty Acyls 0.691 Fatty acyl glycosides 0.601 Alkyl glycosides 0.520 Alkyl glycosides 0.520 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Polyols; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 385.184 313 5.210 731123425405250278 731117638674945614 2326 +1 C16H29NO8 [M + H]+ C16H30NO8+ Amino acids and Peptides 0.979 Amino acid glycosides 0.994 Cyanogenic glycosides 0.995 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.998 Glycosyl compounds 0.964 Cyanogenic glycosides 0.540 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Fatty acids and conjugates; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hydroxy fatty acids; Nitriles; Carboxylic acids; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 364.197 313 5.211 731123443977628515 731117638725277266 2327 +2 C20H17FN6O4 [M + H]+ C20H18FN6O4+ Alkaloids 0.372 Nucleosides 0.059 Pyrroloquinoline alkaloids 0.081 Benzenoids 0.941 Phenol ethers 0.562 Phenol ethers 0.562 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Aryl fluorides; Carboxylic acid derivatives; Diazines; Organofluorides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 425.139 313 5.212 731123430673296125 731117638767220310 2328 +1 C19H19NO3 [M + H]+ C19H20NO3+ Alkaloids 0.833 Tyrosine alkaloids 0.994 Isoquinoline alkaloids 0.708 Benzenoids 0.999 Phenol ethers 0.760 Anisoles 0.737 Anisoles 0.737 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 310.144 313 5.216 731123426613209842 731117638817551962 2329 +1 C18H35NO7 [M + H]+ C18H36NO7+ Fatty acids 0.987 Fatty acyl glycosides 0.686 Sphingoid bases 0.242 Organic acids and derivatives 0.959 Carboxylic acids and derivatives 0.960 Amino acids, peptides, and analogues 0.558 Amino acids and derivatives 0.557 Amino acids 0.627 Organic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Hydroxy fatty acids; Dicarboxylic acids and derivatives; Amino acids and derivatives; Monoalkylamines; Hydroxy acids and derivatives; Amino fatty acids; Carboxylic acid derivatives; Carboxylic acids; Monosaccharides; Secondary alcohols; Beta hydroxy acids and derivatives; Carbonyl compounds; Polyols; Amines; Primary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 378.249 313 5.216 731123445697293167 731117638863689310 2330 +1 C31H34O19 [M + H]+ C31H35O19+ Shikimates and Phenylpropanoids 0.985 Flavonoids 0.972 Flavones 0.930 Phenylpropanoids and polyketides 0.960 Flavonoids 0.888 Flavonoid glycosides 0.905 Flavonoid O-glycosides 0.810 Flavonoid-7-O-glycosides 0.518 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Dicarboxylic acids and derivatives; Pyranones and derivatives; Carboxylic acid derivatives; Flavonoid glycosides; Carboxylic acids; Carboxylic acid esters; Disaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; O-methylated flavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 1-benzopyrans; Flavonoid-7-O-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 711.178 313 5.224 731123530191547598 731117638909826658 2331 +1 C15H23N3O3 [M + K]+ C15H23KN3O3+ Alkaloids 0.856 Lysine alkaloids 0.148 Pyridine alkaloids 0.078 Organic acids and derivatives 0.937 Carboxylic acids and derivatives 0.877 Amino acids, peptides, and analogues 0.568 Amino acids and derivatives 0.566 Amino acids and derivatives 0.566 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Lactams; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 332.137 314 5.227 731123441276496716 731117639014684266 2333 +1 C34H38N4O10 [M + H]+ C34H39N4O10+ Amino acids and Peptides 0.467 Oligopeptides 0.656 Cyclic peptides 0.188 Organic acids and derivatives 0.994 Carboxylic acids and derivatives 0.984 Amino acids, peptides, and analogues 0.759 Peptides 0.619 Peptides 0.619 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrroles; Alcohols and polyols; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Indoles; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; 3-alkylindoles; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 663.267 314 5.227 731123521165405294 731117638972741222 2332 +1 C35H42N4O11 [M + H]+ C35H43N4O11+ Amino acids and Peptides 0.372 Oligopeptides 0.378 Depsipeptides 0.061 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.992 Amino acids, peptides, and analogues 0.817 Amino acids and derivatives 0.809 Alpha amino acids and derivatives 0.599 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Lactones; Alpha amino acids and derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 695.293 314 5.227 731123486180715497 731117639085987438 2334 +1 C20H24N6O4 [M + H]+ C20H25N6O4+ Amino acids and Peptides 0.949 Small peptides 0.506 Tripeptides 0.225 Organic acids and derivatives 0.985 Carboxylic acids and derivatives 0.968 Amino acids, peptides, and analogues 0.964 Peptides 0.616 Peptides 0.616 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 413.193 314 5.228 731123496406428689 731117639132124786 2335 +1 C19H33NO10 [M + H]+ C19H34NO10+ Amino acids and Peptides 0.995 Amino acid glycosides 1.000 Cyanogenic glycosides 1.000 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.987 Glycosyl compounds 0.940 Cyanogenic glycosides 0.930 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 436.219 314 5.228 731123495961832447 731117639186650742 2336 +1 C23H20O10 [M + H]+ C23H21O10+ Polyketides 0.567 Polycyclic aromatic polyketides 0.375 Flavones 0.173 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbonyl compounds 0.790 Ketones 0.523 Aryl ketones 0.573 Organic compounds; Organoheterocyclic compounds; Pyrans; Ketones; Phenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Pyranones and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl ketones; Vinylogous acids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 457.114 314 5.229 731123557118979489 731117639228593786 2337 +1 C23H33N5O11 [M + Na]+ C23H33N5NaO11+ Carbohydrates 0.994 Nucleosides 0.933 Purine nucleosides 0.856 Nucleosides, nucleotides, and analogues 0.697 Purine nucleosides 0.533 Purine nucleosides 0.533 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Pyrimidines and pyrimidine derivatives; Imidazoles; Alcohols and polyols; Purines and purine derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Nucleosides, nucleotides, and analogues; Organooxygen compounds; Azoles; Monoalkylamines; Purine nucleosides; Carboxylic acid derivatives; Aminopyrimidines and derivatives; Diazines; Monosaccharides; Acetals; Secondary alcohols; Imidazopyrimidines; Carbonyl compounds; Oxanes; Glycosyl compounds; Glycosylamines; Polyols; Substituted imidazoles; N-substituted imidazoles; Amines; Primary amines; 6-aminopurines; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 578.209 314 5.229 731123595526221618 731117639270536830 2338 +1 C19H30O10 [M + Na]+ C19H30NaO10+ Fatty acids 0.510 Fatty acyl glycosides 0.572 Fatty acyl glycosides of mono- and disaccharides 0.577 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.958 Glycosyl compounds 0.686 O-glycosyl compounds 0.700 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 441.174 314 5.229 731123470510795664 731117639358617222 2340 +1 C35H42N4O11 [M + Na]+ C35H42N4NaO11+ Amino acids and Peptides 0.567 Coumarins 0.456 Isocoumarins 0.172 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.988 Amino acids, peptides, and analogues 0.695 Amino acids and derivatives 0.688 Amino acids and derivatives 0.688 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Lactones; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Vinylogous amides; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 717.275 314 5.229 731123696114020896 731117639316674178 2339 +1 C21H39NO11 [M + H]+ C21H40NO11+ Amino acids and Peptides 0.923 Amino acid glycosides 0.964 Cyanogenic glycosides 0.976 Organic oxygen compounds 0.999 Organooxygen compounds 0.997 Carbohydrates and carbohydrate conjugates 0.955 Disaccharides 0.765 Disaccharides 0.765 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organonitrogen compounds; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 482.260 314 5.230 731123707430253174 731117639404754570 2341 +1 C19H30O9 [M + H]+ C19H31O9+ Terpenoids 0.427 Fatty acyl glycosides 0.505 Fatty acyl glycosides of mono- and disaccharides 0.570 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.982 Monosaccharides 0.909 Hexoses 0.652 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Carboxylic acids; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 403.197 314 5.231 731123710399820416 731117639442503310 2342 +1 C13H20O4 [M + H]+ C13H21O4+ Terpenoids 0.880 Octadecanoids 0.323 Jasmonic acids 0.160 Lipids and lipid-like molecules 0.752 Lipids and lipid-like molecules 0.752 Organic compounds; Lipids and lipid-like molecules; Ketones; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acids; Carbonyl compounds; Cyclic ketones; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 241.144 314 5.232 731123501028551720 731117639488640658 2343 +1 C22H36O12 [M + Na]+ C22H36NaO12+ Fatty acids 0.686 Fatty acyl glycosides 0.931 Fatty acyl glycosides of mono- and disaccharides 0.834 Lipids and lipid-like molecules 0.995 Saccharolipids 0.984 Saccharolipids 0.984 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Short-chain hydroxy acids and derivatives; Organooxygen compounds; Fatty acid esters; Branched fatty acids; Hydroxy fatty acids; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Heterocyclic fatty acids; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Methyl-branched fatty acids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 515.211 314 5.232 731123518678182991 731117639530583702 2344 +1 C19H30O9 [M + Na]+ C19H30NaO9+ Terpenoids 0.958 Apocarotenoids 0.958 Megastigmanes 0.925 Lipids and lipid-like molecules 0.933 Fatty Acyls 0.742 Fatty acyl glycosides 0.606 Fatty acyl glycosides of mono- and disaccharides 0.573 Fatty acyl glycosides of mono- and disaccharides 0.573 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Sesquiterpenoids; Acetals; Secondary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyclic ketones; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 425.179 314 5.232 731123449186954118 731117639572526746 2345 +1 C19H20FN5O5 [M + K]+ C19H20FKN5O5+ Carbohydrates 0.198 Nucleosides 0.205 Simple coumarins 0.073 Benzenoids 0.972 Benzene and substituted derivatives 0.862 Halobenzenes 0.765 Fluorobenzenes 0.809 Fluorobenzenes 0.809 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Tetrazoles; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 456.108 314 5.232 731123519043087448 731117639614469790 2346 +1 C13H18O3 [M + H]+ C13H19O3+ Polyketides 0.525 Cyclic polyketides 0.288 Macrolide lactones 0.250 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbonyl compounds 0.878 Ketones 0.556 Ketones 0.556 Organic compounds; Ketones; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 223.133 314 5.233 731123525112245413 731117639702550182 2348 +1 C19H30O9 [M + H3N + H]+ C19H34NO9+ Fatty acids 0.710 Fatty acyl glycosides 0.662 Fatty acyl glycosides of mono- and disaccharides 0.733 Lipids and lipid-like molecules 0.924 Fatty Acyls 0.868 Fatty acyl glycosides 0.656 Fatty acyl glycosides of mono- and disaccharides 0.633 Fatty acyl glycosides of mono- and disaccharides 0.633 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Hydroxy fatty acids; Lineolic acids and derivatives; Jasmonic acids; Monocarboxylic acids and derivatives; Carboxylic acids; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 420.224 314 5.233 731123532217396453 731117639744493226 2349 +1 C19H29NO11 [M + H]+ C19H30NO11+ Amino acids and Peptides 0.999 Amino acid glycosides 1.000 Cyanogenic glycosides 1.000 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.998 Glycosyl compounds 0.984 Cyanogenic glycosides 0.984 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 448.182 314 5.234 731123526584446136 731117639790630574 2350 +2 C15H16F2N4O2 [M + H]+ C15H17F2N4O2+ Alkaloids 0.794 Nicotinic acid alkaloids 0.021 Pyridine alkaloids 0.021 Benzenoids 0.769 Phenol ethers 0.624 Phenol ethers 0.624 Organic compounds; Organoheterocyclic compounds; Triazoles; Tetrazoles; Ethers; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Alkyl fluorides; Organofluorides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Alkyl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 323.132 314 5.234 731123535962909969 731117639832573618 2351 +1 C25H40O12 [M + H]+ C25H41O12+ Terpenoids 0.996 Apocarotenoids 0.997 Megastigmanes 0.990 Lipids and lipid-like molecules 0.945 Prenol lipids 0.922 Sesquiterpenoids 0.867 Sesquiterpenoids 0.867 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Disaccharides; Sesquiterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyclic ketones; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 533.260 314 5.237 731123530552257753 731117639878710966 2352 +1 C40H42N2O9 [M - H2O + H]+ C40H41N2O8+ Polyketides 0.366 Macrolides 0.398 Simple coumarins 0.031 Organic acids and derivatives 0.991 Carboxylic acids and derivatives 0.977 Amino acids, peptides, and analogues 0.585 Amino acids and derivatives 0.582 Amino acids and derivatives 0.582 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Lactones; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 677.283 314 5.238 731123542522801484 731117639962597050 2353 +1 C21H36O11 [M + Na]+ C21H36NaO11+ Terpenoids 0.806 Monoterpenoids 0.423 Megastigmanes 0.148 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.997 Disaccharides 0.944 Disaccharides 0.944 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Tetrahydrofurans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 487.216 315 5.244 731123532842347767 731117640172312262 2359 +1 C23H26FN3O4 [M + H]+ C23H27FN3O4+ Amino acids and Peptides 0.893 Small peptides 0.461 Dipeptides 0.131 Organic acids and derivatives 0.978 Carboxylic acids and derivatives 0.958 Amino acids, peptides, and analogues 0.908 Peptides 0.583 Peptides 0.583 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Halobenzenes; Alpha amino acids and derivatives; Phenols; Phenethylamines; Amphetamines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Peptides; Carboxylic acid amides; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; N-acyl-alpha amino acids and derivatives; Organofluorides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 428.198 315 5.244 731123560382148045 731117640126174914 2356 +4 C31H26N2O6 [M + H]+ C31H27N2O6+ Amino acids and Peptides 0.800 Phenylpropanoids (C6-C3) 0.501 Cinnamic acid amides 0.243 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.998 Amino acids, peptides, and analogues 0.798 Amino acids and derivatives 0.793 Phenylalanine and derivatives 0.522 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Nitrobenzenes; Styrenes; Alpha amino acids and derivatives; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Organic nitro compounds; Carboxylic acid esters; Organic oxoazanium compounds; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Fatty Acyls; Organic oxides; C-nitro compounds; Hydrocarbon derivatives; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Nitroaromatic compounds; Organic nitrogen compounds; Chemical entities 523.186 315 5.245 731123564761001446 731117640252004042 2360 +1 C15H17NO5 [M + H]+ C15H18NO5+ Amino acids and Peptides 0.669 Phenylpropanoids (C6-C3) 0.911 Cinnamic acid amides 0.300 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.997 Amino acids, peptides, and analogues 0.617 Amino acids and derivatives 0.609 N-acyl-alpha amino acids and derivatives 0.715 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Styrenes; Coumaric acids and derivatives; Alpha amino acids and derivatives; Phenols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Amino acids and derivatives; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 292.119 315 5.248 731123503335418934 731117640293947086 2362 +1 C16H26O8 [M + Na]+ C16H26NaO8+ Terpenoids 0.618 Monoterpenoids 0.772 Iridoids monoterpenoids 0.459 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.983 Monosaccharides 0.949 Hexoses 0.841 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Monocarboxylic acids and derivatives; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 369.152 315 5.249 731123511585614914 731117640461719254 2366 +1 C22H24N2O5 [M + H]+ C22H25N2O5+ Alkaloids 0.746 Tryptophan alkaloids 0.526 Simple indole alkaloids 0.046 Organoheterocyclic compounds 0.956 Indoles and derivatives 0.716 Indoles 0.659 3-alkylindoles 0.509 3-alkylindoles 0.509 Organic compounds; Organoheterocyclic compounds; Pyrroles; Alkyl aryl ethers; Anisoles; Indoles and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Substituted pyrroles; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Indoles; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; 3-alkylindoles; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 397.177 315 5.250 731123537523191067 731117640503662298 2367 +10 C8H8N4O12 [M + Na]+ C8H8N4NaO12+ Alkaloids 0.343 Small peptides 0.247 Pyridine alkaloids 0.210 Organic 1,3-dipolar compounds 0.925 Allyl-type 1,3-dipolar organic compounds 0.916 Organic nitro compounds 0.922 C-nitro compounds 0.886 Nitroaromatic compounds 0.816 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Organic nitro compounds; Organic oxoazanium compounds; Carbonyl compounds; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Propargyl-type 1,3-dipolar organic compounds; Organic salts; Organic oxides; C-nitro compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Nitroaromatic compounds; Organic nitrogen compounds; Chemical entities 375.004 315 5.251 731123540585033021 731117640545605342 2368 +1 C19H23NO7 [M + H]+ C19H24NO7+ Alkaloids 0.552 Amino acid glycosides 0.774 Cyanogenic glycosides 0.758 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.969 Monosaccharides 0.923 Hexoses 0.821 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 378.155 315 5.252 731123519810645091 731117640587548386 2369 +1 C13H12O7 [M + Na]+ C13H12NaO7+ Shikimates and Phenylpropanoids 0.979 Phenylpropanoids (C6-C3) 0.994 Cinnamic acids and derivatives 0.995 Phenylpropanoids and polyketides 0.994 Cinnamic acids and derivatives 0.997 Hydroxycinnamic acids and derivatives 0.991 Hydroxycinnamic acid esters 0.992 Coumaric acid esters 0.991 Organic compounds; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Phenols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Coumaric acid esters; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Hydroxycinnamic acid esters; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 303.048 315 5.253 731123523136728196 731117640633685734 2370 +1 C18H25NO3 [M + H]+ C18H26NO3+ Alkaloids 0.983 Pseudoalkaloids (transamidation) 0.587 Piperidine alkaloids 0.191 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.553 Alkyl aryl ethers 0.523 Alkyl aryl ethers 0.523 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Ethers; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 304.191 315 5.254 731123524134972570 731117640675628778 2371 +1 C34H40O20 [M + H]+ C34H41O20+ Shikimates and Phenylpropanoids 0.992 Flavonoids 0.984 Flavonols 0.860 Phenylpropanoids and polyketides 0.966 Flavonoids 0.960 Flavonoid glycosides 0.969 Flavonoid O-glycosides 0.969 Flavonoid-3-O-glycosides 0.775 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Pyrans; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Flavonoids; Dicarboxylic acids and derivatives; Pyranones and derivatives; Carboxylic acid derivatives; Flavonoid glycosides; Carboxylic acids; Carboxylic acid esters; Disaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; O-methylated flavonoids; 7-O-methylated flavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 1-benzopyrans; Flavonoid-3-O-glycosides; Vinylogous acids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 769.219 315 5.256 731123600743935851 731117640717571822 2372 +1 C15H32N2O5 [M + K]+ C15H32KN2O5+ Alkaloids 0.472 Tyrosine alkaloids 0.444 Phenylethylamines 0.354 Organic acids and derivatives 0.614 Carboxylic acids and derivatives 0.579 Amino acids, peptides, and analogues 0.599 Amino acids and derivatives 0.598 Amino acids and derivatives 0.598 Organic compounds; Amino acids, peptides, and analogues; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Amine oxides and derivatives; Secondary alcohols; Carbonyl compounds; Amines; Trisubstituted amine oxides and derivatives; Organic oxides; Aminoxides; Hydrocarbon derivatives; Trialkyl amine oxides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 359.195 315 5.256 731123576521829975 731117640763709170 2373 +1 C13H18N6O6 [M + Na]+ C13H18N6NaO6+ Alkaloids 0.199 Pseudoalkaloids (transamidation) 0.091 Purine alkaloids 0.171 Organic acids and derivatives 0.993 Carboxylic acids and derivatives 0.941 Amino acids, peptides, and analogues 0.639 Amino acids and derivatives 0.638 Amino acids and derivatives 0.638 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrimidines and pyrimidine derivatives; Imidazoles; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Pyrimidones; Organooxygen compounds; Amino acids and derivatives; Azoles; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Aminopyrimidines and derivatives; Diazines; Carbonyl compounds; Amines; Primary amines; Vinylogous amides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 377.117 315 5.258 731123545165213020 731117640805652214 2374 +1 C19H27NO12 [M + H]+ C19H28NO12+ Amino acids and Peptides 0.676 Amino acid glycosides 0.968 Cyanogenic glycosides 0.977 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.965 Glycosyl compounds 0.907 Cyanogenic glycosides 0.523 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Cyanogenic glycosides; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 462.161 316 5.261 731123629139374214 731117640847595258 2375 +1 C10H12O5 [M + H]+ C10H13O5+ Shikimates and Phenylpropanoids 0.819 Phenolic acids (C6-C1) 0.701 Simple phenolic acids 0.537 Benzenoids 1.000 Benzene and substituted derivatives 0.998 Benzoic acids and derivatives 0.993 Hydroxybenzoic acid derivatives 0.974 Gallic acid and derivatives 0.940 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Benzoic acids and derivatives; Methoxyphenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hydroxybenzoic acid derivatives; Gallic acid and derivatives; Benzoic acid esters; Benzene and substituted derivatives; Phenol ethers; Methoxybenzoic acids and derivatives; M-methoxybenzoic acids and derivatives; Benzenoids; Methyl esters; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; m-Hydroxybenzoic acid esters; p-Hydroxybenzoic acid esters; p-Hydroxybenzoic acid alkyl esters; Phenoxy compounds; Chemical entities 213.076 316 5.262 731123527389752515 731117640889538302 2376 +1 C23H43NO11 [M + H]+ C23H44NO11+ Amino acids and Peptides 0.956 Amino acid glycosides 0.983 Cyanogenic glycosides 0.990 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.969 Glycosyl compounds 0.903 Cyanogenic glycosides 0.600 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Fatty Acyls; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 510.292 316 5.262 731123533521825028 731117640931481346 2377 +2 C22H36O13 [M + H3N + H]+ C22H40NO13+ Terpenoids 0.957 Apocarotenoids 0.870 Secoiridoid monoterpenoids 0.903 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 1.000 Disaccharides 0.907 Disaccharides 0.907 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 526.250 316 5.262 731123540031384871 731117641015367434 2379 +1 C22H36O13 [M + Na]+ C22H36NaO13+ Terpenoids 0.856 Apocarotenoids 0.770 Secoiridoid monoterpenoids 0.914 Lipids and lipid-like molecules 0.942 Saccharolipids 0.753 Saccharolipids 0.753 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 531.205 316 5.262 731123542455692609 731117641061504782 2380 +1 C22H30O14 [M + H]+ C22H31O14+ Shikimates and Phenylpropanoids 0.890 Phenolic acids (C6-C1) 0.660 Gallotannins 0.364 Phenylpropanoids and polyketides 0.371 Tannins 0.872 Hydrolyzable tannins 0.884 Hydrolyzable tannins 0.884 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Benzoic acids and derivatives; Methoxyphenols; Tannins; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Hydroxybenzoic acid derivatives; Gallic acid and derivatives; Benzoic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Hydrolyzable tannins; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Methoxybenzoic acids and derivatives; M-methoxybenzoic acids and derivatives; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; p-Hydroxybenzoic acid esters; p-Hydroxybenzoic acid alkyl esters; Phenoxy compounds; Chemical entities 519.171 316 5.262 731123605257006988 731117640973424390 2378 +1 C16H19NO5 [M + H]+ C16H20NO5+ Amino acids and Peptides 0.884 Phenylpropanoids (C6-C3) 0.973 Cinnamic acid amides 0.891 Phenylpropanoids and polyketides 0.973 Cinnamic acids and derivatives 0.978 Hydroxycinnamic acids and derivatives 0.785 Coumaric acids and derivatives 0.559 Coumaric acids and derivatives 0.559 Organic compounds; Organoheterocyclic compounds; Styrenes; Coumaric acids and derivatives; Alkyl aryl ethers; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Carboxylic acid imides; N-substituted carboxylic acid imides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dicarboximides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 306.134 316 5.265 731123638429757656 731117641103447826 2381 +1 C7H4Br4O2 [M + H]+ C7H5Br4O2+ Polyketides 0.542 Cyclic polyketides 0.346 Halogenated fatty acids 0.294 Organoheterocyclic compounds 0.672 Oxacyclic compounds 0.669 Oxacyclic compounds 0.669 Organic compounds; Organoheterocyclic compounds; Organohalogen compounds; Organooxygen compounds; Alkyl bromides; Organobromides; Alkyl halides; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 436.701 316 5.267 731123533710568718 731117641149585174 2382 +1 C27H30O15 [M + H]+ C27H31O15+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.998 Flavonols 0.965 Phenylpropanoids and polyketides 0.998 Flavonoids 0.993 Flavonoid glycosides 0.991 Flavonoid O-glycosides 0.991 Flavonoid-3-O-glycosides 0.937 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Disaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid-3-O-glycosides; Flavonoid-7-O-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 595.167 316 5.270 731123605697408919 731117641191528218 2383 +1 C25H42O15 [M + H]+ C25H43O15+ Fatty acids 0.976 Fatty acyl glycosides 0.983 Fatty acyl glycosides of mono- and disaccharides 0.756 Lipids and lipid-like molecules 0.988 Saccharolipids 0.984 Saccharolipids 0.984 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Disaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 583.261 316 5.272 731123731455226603 731117641241859870 2384 +1 C15H10O6 [M + H]+ C15H11O6+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.987 Flavonols 0.926 Phenylpropanoids and polyketides 0.991 Flavonoids 0.967 Flavones 0.941 Flavonols 0.859 Flavonols 0.859 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonols; Flavones; Benzene and substituted derivatives; Polyols; Benzenoids; 3-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 287.056 316 5.273 731123551620246912 731117641287997218 2385 +1 C21H25NO4 [M + H]+ C21H26NO4+ Alkaloids 1.000 Tyrosine alkaloids 1.000 Aporphine alkaloids 0.893 Alkaloids and derivatives 0.976 Aporphines 0.986 Aporphines 0.986 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Phenanthrenes and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Aporphines; Quaternary ammonium salts; Quinolines and derivatives; Benzoquinolines; Phenol ethers; Naphthols and derivatives; Benzenoids; Amines; Tetrahydroisoquinolines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 356.186 317 5.276 731123607752617949 731117641338328870 2386 +1 C22H26N2O3 [M + H]+ C22H27N2O3+ Alkaloids 0.851 Tyrosine alkaloids 0.786 Isoquinoline alkaloids 0.441 Organoheterocyclic compounds 0.998 Benzopyrans 0.583 1-benzopyrans 0.515 1-benzopyrans 0.515 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Piperidines; Ethers; Organonitrogen compounds; Organooxygen compounds; Dioxins; Dialkylamines; Trialkylamines; Benzenoids; Amines; Tertiary amines; 1-benzopyrans; Aralkylamines; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 367.202 317 5.279 731123581009735277 731117641418020654 2388 +1 C22H22O11 [M + H]+ C22H23O11+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.996 Flavones 0.994 Phenylpropanoids and polyketides 0.998 Flavonoids 0.976 Flavonoid glycosides 0.975 Flavonoid C-glycosides 0.960 Flavonoid C-glycosides 0.960 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Chromones; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Hexoses; Monosaccharides; Flavones; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; O-methylated flavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 463.124 317 5.282 731123651226579254 731117641459963698 2389 +1 C21H29NO9 [M + H]+ C21H30NO9+ Amino acids and Peptides 0.853 Amino acid glycosides 0.898 Cyanogenic glycosides 0.910 Phenylpropanoids and polyketides 0.626 Cinnamic acids and derivatives 0.790 Hydroxycinnamic acids and derivatives 0.711 Coumaric acids and derivatives 0.716 Coumaric acids and derivatives 0.716 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Styrenes; Aromatic monoterpenoids; Coumaric acids and derivatives; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Prenol lipids; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty acid esters; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Hexoses; Monosaccharides; Monoterpenoids; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 440.192 317 5.285 731123552710765974 731117641535461178 2391 +1 C24H29NO11 [M + H]+ C24H30NO11+ Alkaloids 0.584 Tyrosine alkaloids 0.440 Terpenoid tetrahydroisoquinoline alkaloids 0.618 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.747 Glycosyl compounds 0.721 O-glycosyl compounds 0.674 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Benzoyl derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Benzoic acid esters; Monosaccharides; Iridoids and derivatives; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Methoxybenzoic acids and derivatives; Benzenoids; Methyl esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Vinylogous esters; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 508.182 317 5.285 731123609644249094 731117641497712438 2390 +1 C15H15NO4 [M + H]+ C15H16NO4+ Alkaloids 0.616 Phenylpropanoids (C6-C3) 0.812 Piperidine alkaloids 0.872 Phenylpropanoids and polyketides 0.821 Cinnamic acids and derivatives 0.892 Cinnamic acids and derivatives 0.892 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 274.108 318 5.294 731123557408386476 731117641615152962 2393 +2 C26H18O4 [M + H]+ C26H19O4+ Shikimates and Phenylpropanoids 0.994 Flavonoids 0.702 Chalcones 0.796 Phenylpropanoids and polyketides 0.863 Linear 1,3-diarylpropanoids 0.404 Chalcones and dihydrochalcones 0.510 Chalcones and dihydrochalcones 0.510 Organic compounds; Organoheterocyclic compounds; Styrenes; Ketones; Alkyl aryl ethers; Ethers; Phenylpropanoids and polyketides; Acryloyl compounds; Organooxygen compounds; Enones; Chalcones and dihydrochalcones; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Alpha,beta-unsaturated carbonyl compounds; Aryl ketones; Alpha,beta-unsaturated ketones; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 395.128 318 5.294 731123581341085306 731117641694844742 2394 +1 C19H27NO7 [M + H]+ C19H28NO7+ Amino acids and Peptides 0.968 Amino acid glycosides 0.994 Cyanogenic glycosides 0.996 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.984 Glycosyl compounds 0.928 Cyanogenic glycosides 0.533 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Cyanogenic glycosides; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 382.187 318 5.298 731123584021245586 731117641732593482 2396 +1 C27H30O16 [M + H]+ C27H31O16+ Shikimates and Phenylpropanoids 1.000 Flavonoids 1.000 Flavonols 0.998 Phenylpropanoids and polyketides 0.998 Flavonoids 0.989 Flavonoid glycosides 0.986 Flavonoid O-glycosides 0.986 Flavonoid-3-O-glycosides 0.975 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Catechols; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Benzenediols; Disaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; O-methylated flavonoids; 7-O-methylated flavonoids; 3'-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 1-benzopyrans; Flavonoid-3-O-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 611.162 318 5.299 731123575506808384 731117641774536526 2397 +1 C20H28O11 [M + H3N + H]+ C20H32NO11+ Terpenoids 0.909 Monoterpenoids 0.893 Iridoids monoterpenoids 0.762 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.993 Monosaccharides 0.817 Hexoses 0.619 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 462.198 318 5.300 731123591600353000 731117641812285266 2398 +1 C14H18O6 [M + H]+ C14H19O6+ Shikimates and Phenylpropanoids 0.951 Lignans 0.357 Kavalactones and derivatives 0.122 Organoheterocyclic compounds 0.990 Benzodioxoles 0.972 Benzodioxoles 0.972 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Secondary alcohols; Polyols; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 283.118 318 5.302 731123557769096631 731117641887782746 2400 +1 C20H28O11 [M + Na]+ C20H28NaO11+ Terpenoids 0.691 Monoterpenoids 0.445 Iridoids monoterpenoids 0.211 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.987 Monosaccharides 0.765 Hexoses 0.525 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 467.153 318 5.302 731123571299921417 731117641925531486 2401 +1 C14H14O4 [M + H]+ C14H15O4+ Shikimates and Phenylpropanoids 0.880 Styrylpyrones 0.983 Kavalactones and derivatives 0.983 Phenylpropanoids and polyketides 0.197 Kavalactones 0.769 Kavalactones 0.769 Organic compounds; Organoheterocyclic compounds; Lactones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Benzodioxoles; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Acetals; Kavalactones; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 247.097 318 5.302 731123592925753077 731117641850034006 2399 +2 C26H36O11 [M + H3N + H]+ C26H40NO11+ Shikimates and Phenylpropanoids 1.000 Lignans 0.993 Arylnaphthalene and aryltetralin lignans 0.659 Lignans, neolignans and related compounds 0.960 Lignan glycosides 0.987 Lignan glycosides 0.987 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Primary alcohols; Organooxygen compounds; Lignans, neolignans and related compounds; Hexoses; Lignan glycosides; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 542.260 318 5.302 731123606557241258 731117641967474530 2402 +1 C25H31NO10 [M + H]+ C25H32NO10+ Amino acids and Peptides 0.730 Amino acid glycosides 0.551 Cyanogenic glycosides 0.569 Lipids and lipid-like molecules 0.845 Prenol lipids 0.577 Terpene glycosides 0.552 Terpene glycosides 0.552 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Styrenes; Aromatic monoterpenoids; Coumaric acids and derivatives; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Prenol lipids; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Monosaccharides; Monoterpenoids; Iridoids and derivatives; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 506.203 318 5.303 731123562403802584 731117642089109358 2405 +1 C20H24O5 [M + H]+ C20H25O5+ Shikimates and Phenylpropanoids 1.000 Lignans 0.996 Dibenzylbutane lignans 0.957 Lignans, neolignans and related compounds 0.925 Dibenzylbutane lignans 0.679 Dibenzylbutane lignans 0.679 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 345.170 318 5.304 731123571228618234 731117642126858098 2406 +1 C20H22O4 [M + H]+ C20H23O4+ Shikimates and Phenylpropanoids 0.999 Lignans 0.976 Dibenzylbutane lignans 0.674 Lignans, neolignans and related compounds 0.773 Lignans, neolignans and related compounds 0.773 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 327.160 318 5.304 731123575183846955 731117642168801142 2407 +1 C20H29NO8 [M + H]+ C20H30NO8+ Amino acids and Peptides 0.571 Amino acid glycosides 0.831 Cyanogenic glycosides 0.910 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.993 Monosaccharides 0.723 Hexoses 0.550 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 412.197 318 5.305 731123579260710498 731117642248492926 2409 +1 C16H21NO5 [M + Na]+ C16H21NNaO5+ Alkaloids 0.828 Tyrosine alkaloids 0.207 Piperidine alkaloids 0.237 Benzenoids 0.957 Phenol ethers 0.885 Anisoles 0.861 Anisoles 0.861 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 330.132 318 5.305 731123589691944638 731117642286241666 2410 +1 C16H21NO5 [M + H]+ C16H22NO5+ Alkaloids 0.988 Lysine alkaloids 0.649 Piperidine alkaloids 0.220 Benzenoids 0.787 Phenol ethers 0.865 Anisoles 0.863 Anisoles 0.863 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 308.150 318 5.305 731123590346256073 731117642328184710 2411 +1 C18H28N2O5 [M + H]+ C18H29N2O5+ Alkaloids 0.948 Ornithine alkaloids 0.428 Tropane alkaloids 0.126 Organic acids and derivatives 0.929 Carboxylic acids and derivatives 0.884 Amino acids, peptides, and analogues 0.601 Amino acids and derivatives 0.601 Amino acids and derivatives 0.601 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Dialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 353.208 318 5.305 731123607542902714 731117642365933450 2412 +1 C16H21NO5 [M - H2O + H]+ C16H20NO4+ Alkaloids 0.997 Ornithine alkaloids 0.908 Tropane alkaloids 0.947 Organic acids and derivatives 0.969 Carboxylic acids and derivatives 0.948 Amino acids, peptides, and analogues 0.682 Amino acids and derivatives 0.681 Amino acids and derivatives 0.681 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Piperidines; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Tropane alkaloids; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Methoxybenzoic acids and derivatives; M-methoxybenzoic acids and derivatives; Benzenoids; Amines; Tertiary amines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 290.139 318 5.305 731123575917850188 731117642403682190 2413 +1 C26H35NO13 [M + H]+ C26H36NO13+ Alkaloids 0.897 Nicotinic acid alkaloids 0.446 Pyridine alkaloids 0.445 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.993 Glycosyl compounds 0.982 Glycosylamines 0.683 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; Glycosylamines; O-glycosyl compounds; Polyols; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 570.219 318 5.306 731123935155795704 731117642441430930 2414 +2 C16H15FN2O6 [M + K]+ C16H15FKN2O6+ Alkaloids 0.352 Anthranilic acid alkaloids 0.551 Simple coumarins 0.088 Benzenoids 0.998 Benzene and substituted derivatives 0.984 Benzoic acids and derivatives 0.573 Methoxybenzoic acids and derivatives 0.692 M-methoxybenzoic acids and derivatives 0.687 Organic compounds; Halobenzenes; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Aniline and substituted anilines; Anilides; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Monocarboxylic acids and derivatives; Organofluorides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Methoxybenzoic acids and derivatives; M-methoxybenzoic acids and derivatives; Benzenoids; Aryl halides; N-arylamides; Vinylogous amides; Acetamides; Organic oxides; Methoxyanilines; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 389.056 318 5.307 731123583446625925 731117642600814498 2418 +1 C13H22FNO6 [M + K]+ C13H22FKNO6+ Amino acids and Peptides 0.737 Amino acid glycosides 0.266 Cyanogenic glycosides 0.293 Organic oxygen compounds 1.000 Organooxygen compounds 0.998 Carbohydrates and carbohydrate conjugates 0.533 Carbohydrates and carbohydrate conjugates 0.533 Organic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Alkyl fluorides; Carboxylic acid derivatives; Organofluorides; Secondary alcohols; Carbonyl compounds; Alkyl halides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 346.106 318 5.307 731123593227742984 731117642554677150 2417 +2 C10H21N5O3S [M + H]+ C10H22N5O3S+ Amino acids and Peptides 0.750 Small peptides 0.568 Dipeptides 0.131 Organic acids and derivatives 0.844 Carboxylic acids and derivatives 0.737 Amino acids, peptides, and analogues 0.560 Amino acids and derivatives 0.558 Amino acids and derivatives 0.558 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Guanidines; Carbonyl compounds; Amines; Carboximidamides; Organic 1,3-dipolar compounds; Propargyl-type 1,3-dipolar organic compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 292.145 318 5.307 731123610671853586 731117642483373974 2415 +1 C6H13N3O6S2 [M + Na]+ C6H13N3NaO6S2+ Amino acids and Peptides 0.647 Histidine alkaloids 0.397 Imidazole alkaloids 0.400 Organic acids and derivatives 0.979 Organic sulfuric acids and derivatives 0.784 Organic sulfuric acids and derivatives 0.784 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Organic sulfuric acids and derivatives; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 310.014 318 5.307 731123617827336238 731117642521122714 2416 +1 C25H38O12 [M + H]+ C25H39O12+ Terpenoids 0.995 Apocarotenoids 0.996 Megastigmanes 0.970 Lipids and lipid-like molecules 0.990 Prenol lipids 0.961 Sesquiterpenoids 0.736 Abscisic acids and derivatives 0.525 Abscisic acids and derivatives 0.525 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Branched fatty acids; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carboxylic acid esters; Sesquiterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Abscisic acids and derivatives; Polyols; Cyclic ketones; Methyl-branched fatty acids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 531.244 319 5.309 731123593986912028 731117642684700586 2420 +1 C19H33NO10 [M + H]+ C19H34NO10+ Amino acids and Peptides 0.994 Amino acid glycosides 1.000 Cyanogenic glycosides 1.000 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.983 Glycosyl compounds 0.944 Cyanogenic glycosides 0.910 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 436.219 319 5.314 731123599015882579 731117642730837934 2421 +1 C20H25NO3 [M + H]+ C20H26NO3+ Alkaloids 0.999 Tyrosine alkaloids 1.000 Isoquinoline alkaloids 0.842 Benzenoids 0.998 Phenanthrenes and derivatives 0.625 Phenanthrenes and derivatives 0.625 Organic compounds; Organoheterocyclic compounds; Phenanthrenes and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tertiary amines; Tetrahydroisoquinolines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 328.191 319 5.317 731123594884493095 731117642772780978 2422 +1 C17H14O2 [M + H3N + H]+ C17H18NO2+ Polyketides 0.206 Naphthalenes 0.472 Naphthoquinones 0.122 Benzenoids 0.999 Phenanthrenes and derivatives 0.822 Phenanthrenes and derivatives 0.822 Organic compounds; Naphthalenes; Phenanthrenes and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 268.134 319 5.318 731123591541632725 731117642814724022 2423 +1 C17H14O2 [M + H]+ C17H15O2+ Polyketides 0.293 Naphthalenes 0.501 Naphthoquinones 0.316 Benzenoids 0.997 Phenanthrenes and derivatives 0.625 Phenanthrenes and derivatives 0.625 Organic compounds; Naphthalenes; Phenanthrenes and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 251.107 319 5.319 731123600345476959 731117642856667066 2424 +1 C16H11NO3 [M + H]+ C16H12NO3+ Alkaloids 0.992 Anthranilic acid alkaloids 0.839 Acridone alkaloids 0.502 Benzenoids 0.998 Phenol ethers 0.827 Anisoles 0.848 Anisoles 0.848 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 266.081 319 5.320 731123593798168336 731117642894415806 2425 +1 C19H21NO3 [M + H]+ C19H22NO3+ Alkaloids 1.000 Tyrosine alkaloids 1.000 Isoquinoline alkaloids 0.799 Alkaloids and derivatives 0.945 Morphinans 0.868 Morphinans 0.868 Organic compounds; Organoheterocyclic compounds; Phenanthrenes and derivatives; Tetralins; Morphinans; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Coumarans; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 312.160 319 5.321 731123606515298207 731117642932164546 2426 +1 C12H16O4 [M + H]+ C12H17O4+ Polyketides 0.656 Phloroglucinols 0.243 Simple aromatic polyketides 0.109 Benzenoids 0.998 Benzene and substituted derivatives 0.961 Methoxybenzenes 0.913 Dimethoxybenzenes 0.736 Dimethoxybenzenes 0.736 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 225.113 320 5.325 731123607983304681 731117642974107590 2427 +1 C25H35NO12 [M + H]+ C25H36NO12+ Alkaloids 0.657 Amino acid glycosides 0.654 Cyanogenic glycosides 0.796 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.996 Disaccharides 0.720 Disaccharides 0.720 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 542.224 320 5.328 731123596037926717 731117643011856330 2428 +1 C15H19NO6 [M + H]+ C15H20NO6+ Alkaloids 0.898 Lysine alkaloids 0.339 Piperidine alkaloids 0.677 Benzenoids 0.809 Benzene and substituted derivatives 0.585 Benzoic acids and derivatives 0.508 Benzoic acids and derivatives 0.508 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Benzoic acids and derivatives; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methyl esters; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 310.129 320 5.329 731123644230480132 731117643049605070 2429 +1 C20H25NO8 [M + H]+ C20H26NO8+ Alkaloids 0.916 Amino acid glycosides 0.549 Cyanogenic glycosides 0.661 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.980 Monosaccharides 0.953 Hexoses 0.828 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 408.166 320 5.332 731123602341965697 731117643087353810 2430 +1 C19H33NO11 [M + H]+ C19H34NO11+ Amino acids and Peptides 0.955 Amino acid glycosides 0.994 Cyanogenic glycosides 0.996 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.987 Glycosyl compounds 0.887 Cyanogenic glycosides 0.766 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Monocarboxylic acids and derivatives; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 452.213 320 5.335 731123624349478992 731117643129296854 2431 +1 C18H16O2 [M + H]+ C18H17O2+ Shikimates and Phenylpropanoids 0.469 Diterpenoids 0.273 Naphthoquinones 0.098 Benzenoids 0.999 Phenanthrenes and derivatives 0.556 Phenanthrenes and derivatives 0.556 Organic compounds; Naphthalenes; Phenanthrenes and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 265.123 320 5.337 731123608608255989 731117643200600026 2432 +1 C22H36O12 [M + H3N + H]+ C22H40NO12+ Terpenoids 0.756 Monoterpenoids 0.629 Secoiridoid monoterpenoids 0.883 Lipids and lipid-like molecules 0.918 Saccharolipids 0.694 Saccharolipids 0.694 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Carboxylic acid derivatives; Carboxylic acid esters; Disaccharides; Monocyclic monoterpenoids; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 510.255 320 5.338 731123607639371728 731117643242543070 2434 +1 C22H36O12 [M + Na]+ C22H36NaO12+ Fatty acids 0.624 Fatty acyl glycosides 0.930 Fatty acyl glycosides of mono- and disaccharides 0.692 Lipids and lipid-like molecules 0.997 Saccharolipids 0.992 Saccharolipids 0.992 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Short-chain hydroxy acids and derivatives; Organooxygen compounds; Fatty acid esters; Branched fatty acids; Hydroxy fatty acids; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Heterocyclic fatty acids; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Methyl-branched fatty acids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 515.210 320 5.338 731123621044367417 731117643280291810 2435 +1 C18H18O3 [M + H3N + H]+ C18H22NO3+ Shikimates and Phenylpropanoids 0.968 Diarylheptanoids 0.446 Linear diarylheptanoids 0.245 Benzenoids 0.997 Phenol ethers 0.900 Anisoles 0.916 Anisoles 0.916 Organic compounds; Styrenes; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Acryloyl compounds; Organooxygen compounds; Enones; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Alpha,beta-unsaturated carbonyl compounds; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 300.160 320 5.340 731123611447799838 731117643322234854 2436 +1 C17H22N2O4S [M + H]+ C17H23N2O4S+ Amino acids and Peptides 0.975 Phenylpropanoids (C6-C3) 0.863 Cinnamic acid amides 0.618 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.986 Amino acids, peptides, and analogues 0.552 Amino acids and derivatives 0.548 Amino acids and derivatives 0.548 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Amino acids, peptides, and analogues; Styrenes; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Sulfonyls; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 351.138 320 5.341 731123625490329691 731117643359983594 2437 +1 C14H15NO2 [M + H]+ C14H16NO2+ Amino acids and Peptides 0.842 Phenylpropanoids (C6-C3) 0.985 Cinnamic acid amides 0.968 Phenylpropanoids and polyketides 0.993 Cinnamic acids and derivatives 0.991 Cinnamic acid amides 0.591 Cinnamic acid amides 0.591 Organic compounds; Organoheterocyclic compounds; Styrenes; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 230.118 320 5.341 731123626064949350 731117643397732334 2438 +1 C19H28O10 [M + Na]+ C19H28NaO10+ Fatty acids 0.450 Fatty acyl glycosides 0.631 Fatty acyl glycosides of mono- and disaccharides 0.598 Lipids and lipid-like molecules 0.882 Saccharolipids 0.725 Saccharolipids 0.725 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 439.158 321 5.344 731123621761593413 731117644475668466 2439 +1 C18H23N3O5S [M + H]+ C18H24N3O5S+ Amino acids and Peptides 0.987 Phenylpropanoids (C6-C3) 0.708 Cinnamic acid amides 0.156 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.998 Amino acids, peptides, and analogues 0.766 Amino acids and derivatives 0.758 N-acyl-alpha amino acids and derivatives 0.613 Organic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Styrenes; Alpha amino acids and derivatives; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Amino acids and derivatives; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Organic nitro compounds; N-acyl-alpha amino acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 394.144 321 5.344 731123735334957831 731117644513417206 2440 +1 C19H28O10 [M + H]+ C19H29O10+ Terpenoids 0.684 Monoterpenoids 0.586 Secoiridoid monoterpenoids 0.422 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.984 Disaccharides 0.504 Disaccharides 0.504 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 417.176 321 5.345 731123628573143162 731117644551165946 2441 +1 C24H29F2N5O4 [M + Na]+ C24H29F2N5NaO4+ Alkaloids 0.654 Pseudoalkaloids (transamidation) 0.036 Depsipeptides 0.013 Benzenoids 0.838 Benzene and substituted derivatives 0.777 Halobenzenes 0.632 Fluorobenzenes 0.635 Fluorobenzenes 0.635 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Triazoles; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Alkyl fluorides; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Diazines; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl halides; Alkyl halides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 512.207 321 5.347 731123647783055659 731117644601497598 2442 +1 C27H30O14 [M + Na]+ C27H30NaO14+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.998 Flavones 0.999 Phenylpropanoids and polyketides 0.997 Flavonoids 0.939 Flavonoid glycosides 0.957 Flavonoid C-glycosides 0.966 Flavonoid 8-C-glycosides 0.960 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Monosaccharides; Flavones; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid 8-C-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 601.154 321 5.348 731123629789491365 731117644643440642 2443 +1 C35H42N4O11 [M + H]+ C35H43N4O11+ Amino acids and Peptides 0.521 Oligopeptides 0.778 Depsipeptides 0.193 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.996 Amino acids, peptides, and analogues 0.925 Amino acids and derivatives 0.917 N-acyl-alpha amino acids and derivatives 0.652 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Lactones; Alpha amino acids and derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 695.293 321 5.348 731123775252149360 731117644697966598 2444 +1 C27H30O14 [M + H]+ C27H31O14+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.998 Flavones 0.999 Phenylpropanoids and polyketides 0.998 Flavonoids 0.942 Flavonoid glycosides 0.957 Flavonoid C-glycosides 0.965 Flavonoid 8-C-glycosides 0.960 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Monosaccharides; Flavones; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid 8-C-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 579.172 321 5.350 731123754712642470 731117644739909642 2445 +1 C34H38N4O10 [M + H]+ C34H39N4O10+ Amino acids and Peptides 0.732 Oligopeptides 0.761 Linear peptides 0.123 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.995 Amino acids, peptides, and analogues 0.880 Peptides 0.587 Peptides 0.587 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Benzoic acids and derivatives; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 663.267 321 5.350 731123692028768789 731117644781852686 2446 +1 C24H38O11 [M + H]+ C24H39O11+ Terpenoids 0.998 Apocarotenoids 0.998 Megastigmanes 0.997 Lipids and lipid-like molecules 0.961 Fatty Acyls 0.683 Fatty acyl glycosides 0.580 Alkyl glycosides 0.585 Alkyl glycosides 0.585 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Aldehydes; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Disaccharides; Sesquiterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Polyols; Cyclic ketones; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 503.249 321 5.350 731123760450450376 731117644819601426 2447 +1 C19H24N2O6S [M + H]+ C19H25N2O6S+ Amino acids and Peptides 0.729 Phenylpropanoids (C6-C3) 0.691 Cinnamic acid amides 0.261 Phenylpropanoids and polyketides 0.915 Cinnamic acids and derivatives 0.889 Cinnamic acids and derivatives 0.889 Organic compounds; Organosulfur compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Sulfonyls; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 409.144 321 5.353 731123779282875549 731117644861544470 2448 +1 C11H10O4 [M + H]+ C11H11O4+ Shikimates and Phenylpropanoids 0.527 Phenylpropanoids (C6-C3) 0.258 Cinnamic acids and derivatives 0.168 Benzenoids 0.834 Phenol ethers 0.615 Anisoles 0.635 Anisoles 0.635 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 207.066 321 5.355 731123626660540527 731117644899293210 2449 +2 C31H35N3O8 [M + Na]+ C31H35N3NaO8+ Carbohydrates 0.639 Nucleosides 0.663 Pyrimidine nucleosides 0.647 Organic oxygen compounds 0.999 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.885 Glycosyl compounds 0.848 Glycosylamines 0.737 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Nucleosides, nucleotides, and analogues; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Benzoic acid esters; Monosaccharides; Acetals; Carbonyl compounds; Oxanes; Glycosyl compounds; Glycosylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 600.230 322 5.367 731123633929269447 731117644937041950 2450 +1 C32H45N3O10 [M + K]+ C32H45KN3O10+ Shikimates and Phenylpropanoids 0.465 Lignans 0.449 Furofuranoid lignans 0.498 Lignans, neolignans and related compounds 0.577 Lignan glycosides 0.687 Lignan glycosides 0.687 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Dialkyl ethers; Lignans, neolignans and related compounds; Lignan glycosides; Monosaccharides; Acetals; Secondary alcohols; Furofurans; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 670.271 322 5.369 731123671300518283 731117644978984994 2451 +1 C25H40O12 [M + H]+ C25H41O12+ Terpenoids 0.997 Apocarotenoids 0.997 Megastigmanes 0.991 Lipids and lipid-like molecules 0.951 Prenol lipids 0.929 Sesquiterpenoids 0.900 Sesquiterpenoids 0.900 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Disaccharides; Sesquiterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyclic ketones; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 533.260 322 5.371 731123633149128891 731117645054482474 2453 +1 C15H19NO4 [M + H]+ C15H20NO4+ Alkaloids 0.961 Lysine alkaloids 0.366 Piperidine alkaloids 0.254 Benzenoids 0.997 Phenol ethers 0.971 Anisoles 0.957 Anisoles 0.957 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 278.139 322 5.373 731123672902742422 731117645092231214 2454 +1 C15H17NO3 [M + H]+ C15H18NO3+ Alkaloids 0.989 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.991 Benzodioxoles 0.991 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 260.128 322 5.374 731123629193900175 731117645134174258 2455 +1 C21H36O11 [M + H]+ C21H37O11+ Terpenoids 0.978 Monoterpenoids 0.703 Pinane monoterpenoids 0.371 Lipids and lipid-like molecules 0.854 Prenol lipids 0.688 Terpene glycosides 0.542 Terpene glycosides 0.542 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Tetrahydrofurans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 465.234 322 5.374 731123786702599384 731117645167728694 2456 +1 C19H30O7 [M + H]+ C19H31O7+ Terpenoids 0.997 Apocarotenoids 0.981 Megastigmanes 0.958 Lipids and lipid-like molecules 0.928 Fatty Acyls 0.483 Fatty acyl glycosides 0.567 Alkyl glycosides 0.575 Alkyl glycosides 0.575 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Aldehydes; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Sesquiterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Polyols; Cyclic ketones; Fatty acyl glycosides of mono- and disaccharides; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 371.207 322 5.375 731123641156055278 731117645209671738 2457 +1 C13H13NO2 [M + H]+ C13H14NO2+ Amino acids and Peptides 0.968 Phenylpropanoids (C6-C3) 0.998 Cinnamic acid amides 0.997 Phenylpropanoids and polyketides 0.993 Cinnamic acids and derivatives 0.994 Cinnamic acid amides 0.885 Cinnamic acid amides 0.885 Organic compounds; Styrenes; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 216.102 323 5.376 731123790531998958 731117645247420478 2458 +1 C16H20N2O4S [M + H]+ C16H21N2O4S+ Amino acids and Peptides 0.940 Phenylpropanoids (C6-C3) 0.772 Cinnamic acid amides 0.686 Phenylpropanoids and polyketides 0.970 Cinnamic acids and derivatives 0.980 Cinnamic acid amides 0.710 Cinnamic acid amides 0.710 Organic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Nitrobenzenes; Styrenes; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Organic nitro compounds; Sulfonyls; Organic oxoazanium compounds; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Allyl-type 1,3-dipolar organic compounds; Organic oxides; C-nitro compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Nitroaromatic compounds; Organic nitrogen compounds; Chemical entities 337.122 323 5.376 731123630749986992 731117645285169218 2459 +1 C13H20O2 [M + H]+ C13H21O2+ Terpenoids 0.993 Sesquiterpenoids 0.690 Apocarotenoids(ε-) 0.183 Lipids and lipid-like molecules 0.639 Prenol lipids 0.694 Prenol lipids 0.694 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organooxygen compounds; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 209.154 323 5.376 731123634151567570 731117645322917958 2460 +2 C20H29FN4O3 [M + Na]+ C20H29FN4NaO3+ Amino acids and Peptides 0.410 Small peptides 0.346 Tripeptides 0.313 Organic acids and derivatives 0.923 Carboxylic acids and derivatives 0.927 Amino acids, peptides, and analogues 0.799 Amino acids and derivatives 0.794 Alpha amino acid amides 0.620 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Halobenzenes; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Organofluorides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Benzenoids; Amines; Aryl halides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 415.211 323 5.377 731123654410056002 731117645364861002 2461 +1 C18H16O5 [M + H]+ C18H17O5+ Shikimates and Phenylpropanoids 0.988 Flavonoids 0.633 Chalcones 0.445 Organoheterocyclic compounds 0.757 Benzopyrans 0.725 1-benzopyrans 0.678 1-benzopyrans 0.678 Organic compounds; Organoheterocyclic compounds; Ketones; Benzopyrans; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Aryl ketones; Aryl alkyl ketones; Vinylogous acids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 313.108 323 5.379 731123660688929112 731117645402609742 2462 +6 C12H16Cl2N2O3 [M + K]+ C12H16Cl2KN2O3+ Alkaloids 0.834 Tryptophan alkaloids 0.651 Dipeptides 0.191 Organic acids and derivatives 0.829 Carboxylic acids and derivatives 0.806 Amino acids, peptides, and analogues 0.634 Amino acids and derivatives 0.636 Amino acids and derivatives 0.636 Organic compounds; Amino acids, peptides, and analogues; Halobenzenes; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Aryl chlorides; Chlorobenzenes; Organochlorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Dichlorobenzenes; Aryl halides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 345.017 323 5.380 731123640594018532 731117645440358482 2463 +1 C24H23F6N3O8 [M + K]+ C24H23F6KN3O8+ Terpenoids 0.216 Nucleosides 0.108 Pyrimidine nucleosides 0.164 Benzenoids 0.956 Benzene and substituted derivatives 0.878 Halobenzenes 0.592 Fluorobenzenes 0.646 Fluorobenzenes 0.646 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Alkyl fluorides; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Carboxylic acid esters; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl halides; Alkyl halides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 634.100 323 5.383 731123955754022814 731117645478107222 2464 +2 C24H23N5O6 [M + H]+ C24H24N5O6+ Alkaloids 0.758 Anthranilic acid alkaloids 0.056 Simple coumarins 0.034 Benzenoids 0.997 Phenol ethers 0.931 Anisoles 0.906 Anisoles 0.906 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 478.172 323 5.384 731123697892405816 731117645515855962 2465 +2 C13H14N2O4 [M - H2O + H]+ C13H13N2O3+ Amino acids and Peptides 0.986 Small peptides 0.969 Dipeptides 0.891 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.987 Amino acids and derivatives 0.986 N-acyl-alpha amino acids 0.774 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrroles; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Indolyl carboxylic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Substituted pyrroles; N-acyl-alpha amino acids; Benzenoids; Indoles; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; 3-alkylindoles; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 245.092 323 5.385 731123664895816047 731117645595547746 2467 +1 C14H14N2O5 [M + Na]+ C14H14N2NaO5+ Amino acids and Peptides 0.995 Small peptides 0.996 Dipeptides 0.990 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 1.000 Amino acids and derivatives 1.000 N-acyl-alpha amino acids 0.995 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrroles; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Indolyl carboxylic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Substituted pyrroles; N-acyl-alpha amino acids; Benzenoids; Indoles; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; 3-alkylindoles; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 313.080 323 5.385 731123701637919310 731117645553604702 2466 +1 C12H14N2O5S2 [M + Na]+ C12H14N2NaO5S2+ Amino acids and Peptides 0.975 β-lactams 0.906 Cephalosporins 0.561 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.997 Amino acids, peptides, and analogues 0.975 Amino acids and derivatives 0.975 Alpha amino acids and derivatives 0.981 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Tertiary carboxylic acid amides; Thiohemiaminal derivatives; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 353.025 323 5.385 731127127532868694 731117645633296486 2468 +1 C14H14N2O5 [M + K]+ C14H14KN2O5+ Amino acids and Peptides 0.572 Small peptides 0.652 Aminoacids 0.314 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.988 Amino acids, peptides, and analogues 0.750 Amino acids and derivatives 0.749 Alpha amino acids and derivatives 0.647 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Primary amines; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 329.054 323 5.385 731123661586510179 731117645708793966 2470 +1 C14H14N2O6 [M + H]+ C14H15N2O6+ Alkaloids 0.678 Tryptophan alkaloids 0.639 Dipeptides 0.206 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.995 Amino acids, peptides, and analogues 0.618 Amino acids and derivatives 0.615 Alpha amino acids and derivatives 0.723 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrroles; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Indolyl carboxylic acids and derivatives; Carbonyl compounds; Substituted pyrroles; Benzenoids; Indoles; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; 3-alkylindoles; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 307.093 323 5.385 731123673666105766 731117645671045226 2469 +1 C16H21N3O5 [M + H]+ C16H22N3O5+ Amino acids and Peptides 0.999 Small peptides 0.997 Dipeptides 0.993 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 1.000 Peptides 0.706 Dipeptides 0.534 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrroles; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Indolyl carboxylic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Substituted pyrroles; Alpha amino acid amides; N-acyl-alpha amino acids; Benzenoids; Indoles; Fatty Acyls; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; 3-alkylindoles; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Dipeptides; Chemical entities 336.156 323 5.385 731123765915628566 731117645746542706 2471 +1 C14H14N2O5 [M - H2O + H]+ C14H13N2O4+ Amino acids and Peptides 0.988 Small peptides 0.979 Dipeptides 0.952 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.998 Amino acids and derivatives 0.998 N-acyl-alpha amino acids 0.975 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrroles; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Indolyl carboxylic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Substituted pyrroles; N-acyl-alpha amino acids; Benzenoids; Indoles; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; 3-alkylindoles; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 273.087 323 5.385 731123642527592697 731117645826234490 2473 +1 C14H14N2O5 [M + H]+ C14H15N2O5+ Amino acids and Peptides 0.977 Small peptides 0.958 Dipeptides 0.934 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.997 Amino acids and derivatives 0.997 N-acyl-alpha amino acids 0.978 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrroles; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Indolyl carboxylic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Substituted pyrroles; N-acyl-alpha amino acids; Benzenoids; Indoles; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; 3-alkylindoles; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 291.098 323 5.387 731123703324029529 731117645868177534 2474 +3 C13H10N2O2 [M + H]+ C13H11N2O2+ Alkaloids 0.959 Tryptophan alkaloids 0.960 Simple indole alkaloids 0.958 Organoheterocyclic compounds 0.999 Indoles and derivatives 0.968 Indoles 0.957 3-alkylindoles 0.531 3-alkylindoles 0.531 Organic compounds; Organoheterocyclic compounds; Pyrroles; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Substituted pyrroles; Benzenoids; Indoles; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; 3-alkylindoles; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 227.082 323 5.387 731123646189220111 731117645905926274 2475 +1 C15H13Cl2NO7 [M + H]+ C15H14Cl2NO7+ Alkaloids 0.442 Tryptophan alkaloids 0.490 Simple indole alkaloids 0.119 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.738 Amino acids and derivatives 0.737 Alpha amino acids and derivatives 0.703 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Amino acids and derivatives; Aryl chlorides; Carboxylic acid derivatives; Carboxylic acids; Organochlorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Dichlorobenzenes; Aryl halides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 390.015 323 5.389 731123717580468890 731117645947869318 2476 +1 C22H34O11 [M + H]+ C22H35O11+ Terpenoids 0.913 Apocarotenoids 0.925 Megastigmanes 0.879 Lipids and lipid-like molecules 0.908 Saccharolipids 0.710 Saccharolipids 0.710 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Carboxylic acid derivatives; Carboxylic acid esters; Disaccharides; Sesquiterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyclic ketones; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 475.218 323 5.390 731123667265597824 731117645985618058 2477 +1 C20H22O4 [M + H]+ C20H23O4+ Shikimates and Phenylpropanoids 0.999 Lignans 0.962 Dibenzylbutane lignans 0.696 Lignans, neolignans and related compounds 0.716 Lignans, neolignans and related compounds 0.716 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 327.160 324 5.393 731123706083881572 731117646027561102 2478 +1 C20H24O5 [M + H]+ C20H25O5+ Shikimates and Phenylpropanoids 0.999 Lignans 0.935 Dibenzylbutane lignans 0.872 Phenylpropanoids and polyketides 0.468 Diarylheptanoids 0.664 Linear diarylheptanoids 0.659 Linear diarylheptanoids 0.659 Organic compounds; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Diarylheptanoids; Linear diarylheptanoids; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 345.170 324 5.394 731123712673133195 731117646065309842 2479 +1 C21H37NO11 [M + H]+ C21H38NO11+ Amino acids and Peptides 0.527 Amino acid glycosides 0.481 Cyanogenic glycosides 0.566 Organic oxygen compounds 1.000 Organooxygen compounds 0.998 Carbohydrates and carbohydrate conjugates 0.954 Glycosyl compounds 0.810 O-glycosyl compounds 0.813 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 480.244 324 5.394 731123679550714320 731117646103058582 2480 +1 C26H39NO11 [M + H]+ C26H40NO11+ Alkaloids 0.944 Lignans 0.460 Dibenzylbutane lignans 0.084 Benzenoids 0.998 Phenols 0.948 Methoxyphenols 0.965 Methoxyphenols 0.965 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Organonitrogen compounds; Organooxygen compounds; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 542.260 324 5.395 731123685510820315 731117646140807322 2481 +1 C22H35NO13 [M + H]+ C22H36NO13+ Amino acids and Peptides 0.285 Monoterpenoids 0.375 Cyanogenic glycosides 0.408 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.819 Glycosyl compounds 0.667 O-glycosyl compounds 0.690 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Amines; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 522.219 324 5.395 731123686681031154 731117646178556062 2482 +7 C23H15N5O7 [M + K]+ C23H15KN5O7+ Alkaloids 0.537 Anthranilic acid alkaloids 0.114 Purine nucleosides 0.128 Benzenoids 1.000 Benzene and substituted derivatives 0.984 Nitrobenzenes 0.655 Nitrobenzenes 0.655 Organic compounds; Organoheterocyclic compounds; Nitrobenzenes; Pyrimidines and pyrimidine derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Pyrimidones; Organooxygen compounds; Organic nitro compounds; Diazines; Organic oxoazanium compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic zwitterions; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Propargyl-type 1,3-dipolar organic compounds; Organic oxides; Methoxybenzenes; C-nitro compounds; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Nitroaromatic compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 512.062 324 5.398 731123728850563813 731117646216304802 2483 +2 C20H26O12 [M + H3N + H]+ C20H30NO12+ Shikimates and Phenylpropanoids 0.837 Monoterpenoids 0.260 Furocoumarins 0.179 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.997 Glycosyl compounds 0.977 Phenolic glycosides 0.519 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Primary alcohols; Benzodioxoles; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; Chemical entities 476.177 324 5.399 731123675163472317 731117646333745326 2486 +1 C20H22O10 [M + H]+ C20H23O10+ Terpenoids 0.456 Naphthalenes 0.211 Iridoids monoterpenoids 0.147 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.958 Monosaccharides 0.938 Hexoses 0.821 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Monocarboxylic acids and derivatives; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 423.129 324 5.399 731123750077936488 731117646295996586 2485 +1 C31H41NO11 [M + H]+ C31H42NO11+ Amino acids and Peptides 0.364 Phenylpropanoids (C6-C3) 0.110 Open-chain polyketides 0.063 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.994 Amino acids, peptides, and analogues 0.553 Amino acids and derivatives 0.552 Amino acids and derivatives 0.552 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Styrenes; Alcohols and polyols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Amino acids and derivatives; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 604.277 324 5.399 731123754687476636 731117646375688370 2487 +2 C26H28F3N3O4 [M + H]+ C26H29F3N3O4+ Alkaloids 0.743 Tryptophan alkaloids 0.101 Carboline alkaloids 0.033 Organic acids and derivatives 0.890 Carboxylic acids and derivatives 0.859 Amino acids, peptides, and analogues 0.725 Amino acids and derivatives 0.724 Amino acids and derivatives 0.724 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperazines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Alkyl fluorides; Aryl fluorides; Carboxylic acid derivatives; Organofluorides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Diazinanes; Benzenoids; Amines; Tertiary amines; Aryl halides; Alkyl halides; N-alkylpiperazines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 504.208 324 5.400 731123690732728831 731117646413437110 2488 +1 C20H26O12 [M + Na]+ C20H26NaO12+ Shikimates and Phenylpropanoids 0.970 Phenylpropanoids (C6-C3) 0.166 Cinnamic acids and derivatives 0.214 Lipids and lipid-like molecules 0.931 Saccharolipids 0.954 Saccharolipids 0.954 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; Phenoxy compounds; Chemical entities 481.132 324 5.401 731123686462927334 731117646451185850 2489 +1 C24H22O13 [M + Na]+ C24H22NaO13+ Shikimates and Phenylpropanoids 0.995 Isoflavonoids 0.863 Isoflavones 0.872 Phenylpropanoids and polyketides 0.979 Isoflavonoids 0.925 Isoflavonoid O-glycosides 0.860 Isoflavonoid O-glycosides 0.860 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Sugar acids and derivatives; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Glucuronides; Hydroxy acids and derivatives; Pyranones and derivatives; Isoflavones; Isoflavonoid O-glycosides; Carboxylic acids; Monosaccharides; Acetals; Secondary alcohols; Beta hydroxy acids and derivatives; Carbonyl compounds; Oxanes; Glucuronic acid derivatives; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Isoflavonoids; O-glucuronides; Isoflav-2-enes; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Hydroxyisoflavonoids; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 541.096 324 5.403 731123690804032010 731117646488934590 2490 +1 C17H19NO5 [M + H]+ C17H20NO5+ Alkaloids 0.727 Tyrosine alkaloids 0.583 Cinnamic acid amides 0.093 Benzenoids 0.995 Benzene and substituted derivatives 0.951 Methoxybenzenes 0.806 Dimethoxybenzenes 0.535 Dimethoxybenzenes 0.535 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 318.134 324 5.403 731123887416227424 731117646606375114 2493 +1 C19H33NO10 [M + H]+ C19H34NO10+ Amino acids and Peptides 0.996 Amino acid glycosides 1.000 Cyanogenic glycosides 1.000 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.981 Glycosyl compounds 0.945 Cyanogenic glycosides 0.889 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 436.219 324 5.404 731123698798375490 731117646686066898 2495 +1 C24H22O13 [M + H]+ C24H23O13+ Shikimates and Phenylpropanoids 0.997 Flavonoids 0.948 Flavones 0.959 Phenylpropanoids and polyketides 0.978 Flavonoids 0.824 Flavonoid glycosides 0.852 Flavonoid C-glycosides 0.690 Flavonoid C-glycosides 0.690 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Sugar acids and derivatives; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Flavonoids; Glucuronides; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Carboxylic acids; Monosaccharides; Flavones; Acetals; Secondary alcohols; Flavonoid C-glycosides; Carbonyl compounds; Oxanes; Glucuronic acid derivatives; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 519.114 324 5.404 731123926372923084 731117646644123854 2494 +1 C22H28N4O5 [M + H]+ C22H29N4O5+ Amino acids and Peptides 0.985 Small peptides 0.699 Tripeptides 0.270 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.992 Peptides 0.856 Peptides 0.856 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Imidazoles; Phenols; Phenethylamines; Amphetamines and derivatives; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Azoles; Carboxylic acid amides; Ureas; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; N-acyl-alpha amino acids; Benzenoids; Phenylpropanoic acids; Fatty Acyls; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 429.214 324 5.408 731123932471441122 731117646723815638 2496 +1 C27H30N2O7 [M + H]+ C27H31N2O7+ Alkaloids 0.368 Tyrosine alkaloids 0.723 Isoquinoline alkaloids 0.352 Benzenoids 0.999 Phenol ethers 0.984 Anisoles 0.978 Anisoles 0.978 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 495.213 324 5.408 731123768730006571 731117646761564378 2497 +2 C21H33NO10 [M + H]+ C21H34NO10+ Amino acids and Peptides 0.851 Amino acid glycosides 0.935 Cyanogenic glycosides 0.979 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.973 Disaccharides 0.565 Disaccharides 0.565 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acids; Monosaccharides; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 460.218 325 5.413 731123935361316612 731117646799313118 2498 +2 C18H20FNO10 [M + K]+ C18H20FKNO10+ Carbohydrates 0.663 Aminosugars and aminoglycosides 0.132 Pyrimidine nucleosides 0.195 Organic oxygen compounds 0.999 Organooxygen compounds 0.995 Carbohydrates and carbohydrate conjugates 0.705 Glycosyl compounds 0.524 Glycosyl compounds 0.524 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Alkyl fluorides; Aryl fluorides; Carboxylic acid derivatives; Carboxylic acid esters; Organofluorides; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Alkyl halides; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 468.072 325 5.413 731125548188654542 731117646841256162 2499 +1 C16H12N2O5 [M + H]+ C16H13N2O5+ Alkaloids 0.884 Anthranilic acid alkaloids 0.933 Benzodiazepine alkaloids 0.339 Benzenoids 0.990 Benzene and substituted derivatives 0.583 Benzoic acids and derivatives 0.479 Benzoic acids 0.560 Benzoic acids 0.560 Organic compounds; Organoheterocyclic compounds; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Benzene and substituted derivatives; Benzenoids; Benzoic acids; Vinylogous amides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 313.082 325 5.414 731125534599109448 731117646883199206 2500 +1 C19H26O10 [M + Na]+ C19H26NaO10+ Shikimates and Phenylpropanoids 0.929 Fatty acyl glycosides 0.271 Cinnamic acids and derivatives 0.125 Lipids and lipid-like molecules 0.979 Saccharolipids 0.989 Saccharolipids 0.989 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 437.143 325 5.414 731125556682120203 731117646929336554 2501 +1 C12H18O9 [M + H]+ C12H19O9+ Carbohydrates 0.793 Saccharides 0.855 Disaccharides 0.625 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.993 Monosaccharides 0.775 Hexoses 0.589 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Monocarboxylic acids and derivatives; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 307.103 325 5.414 731123719048475312 731117646971279598 2502 +1 C19H26O10 [M - H2O + H]+ C19H25O9+ Shikimates and Phenylpropanoids 0.727 Fatty acyl glycosides 0.705 Fatty acyl glycosides of mono- and disaccharides 0.210 Lipids and lipid-like molecules 0.962 Saccharolipids 0.967 Saccharolipids 0.967 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 397.150 325 5.414 731123718012482213 731117647021611250 2503 +1 C18H21NO6 [M + H]+ C18H22NO6+ Alkaloids 0.484 Tyrosine alkaloids 0.335 Phenylethylamines 0.100 Benzenoids 0.970 Phenol ethers 0.891 Anisoles 0.845 Anisoles 0.845 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 348.144 325 5.414 731123742716932912 731117647063554294 2504 +1 C19H29NO10 [M + H]+ C19H30NO10+ Amino acids and Peptides 0.973 Amino acid glycosides 0.985 Cyanogenic glycosides 0.990 Lipids and lipid-like molecules 0.705 Saccharolipids 0.694 Saccharolipids 0.694 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Nitriles; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Cyanogenic glycosides; Benzenoids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 432.187 325 5.415 731123724211663547 731117647113885946 2505 +1 C16H10N2O5 [M + H]+ C16H11N2O5+ Shikimates and Phenylpropanoids 0.521 Coumarins 0.370 Simple coumarins 0.332 Phenylpropanoids and polyketides 0.330 Coumarins and derivatives 0.545 Coumarins and derivatives 0.545 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Phenols; Coumarins and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Pyranones and derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Benzenoids; 1-benzopyrans; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 311.067 325 5.416 731123724643676876 731117647155828990 2506 +1 C22H36O11 [M + H3N + H]+ C22H40NO11+ Terpenoids 0.754 Fatty acyl glycosides 0.592 Fatty acyl glycosides of mono- and disaccharides 0.428 Lipids and lipid-like molecules 0.980 Saccharolipids 0.894 Saccharolipids 0.894 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Disaccharides; Monoterpenoids; Monocyclic monoterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 494.260 325 5.418 731123740846273311 731117647197772034 2507 +1 C24H31NO11 [M + H]+ C24H32NO11+ Alkaloids 0.634 Tyrosine alkaloids 0.494 Terpenoid tetrahydroisoquinoline alkaloids 0.686 Lipids and lipid-like molecules 0.352 Prenol lipids 0.540 Terpene glycosides 0.628 Terpene glycosides 0.628 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Aromatic monoterpenoids; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Benzoic acids and derivatives; Methoxyphenols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Benzoyl derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Benzoic acid esters; Monosaccharides; Monoterpenoids; Iridoids and derivatives; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Methoxybenzoic acids and derivatives; M-methoxybenzoic acids and derivatives; Benzenoids; Vinylogous esters; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 510.198 325 5.419 731123743023117115 731117647235520774 2508 +1 C16H12N2O6 [M + H]+ C16H13N2O6+ Alkaloids 0.844 Anthranilic acid alkaloids 0.362 Acridone alkaloids 0.181 Organoheterocyclic compounds 0.870 Quinolines and derivatives 0.562 Hydroquinolines 0.512 Hydroquinolines 0.512 Organic compounds; Organoheterocyclic compounds; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acids; Quinolines and derivatives; Hydroquinolines; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 329.077 325 5.419 731123731530724086 731117647277463818 2509 +3 C32H35N3O10 [M + Na]+ C32H35N3NaO10+ Shikimates and Phenylpropanoids 0.311 Coumarins 0.113 Simple coumarins 0.081 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.985 Glycosyl compounds 0.910 O-glycosyl compounds 0.612 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary carboxylic acid amides; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Phenol ethers; Methoxybenzoic acids and derivatives; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 644.219 325 5.420 731123749314573150 731117647315212558 2510 +4 C28H31N3O5 [M + K]+ C28H31KN3O5+ Shikimates and Phenylpropanoids 0.769 Flavonoids 0.381 Chalcones 0.539 Phenylpropanoids and polyketides 0.957 Cinnamic acids and derivatives 0.859 Cinnamic acids and derivatives 0.859 Organic compounds; Organoheterocyclic compounds; Styrenes; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Acryloyl compounds; Organonitrogen compounds; Organooxygen compounds; Cinnamic acids and derivatives; Enones; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Alpha,beta-unsaturated carbonyl compounds; Aryl ketones; Alpha,beta-unsaturated ketones; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 528.190 325 5.421 731123863324145130 731117647352961298 2511 +1 C22H27NO9 [M + H]+ C22H28NO9+ Alkaloids 0.833 Tyrosine alkaloids 0.829 Terpenoid tetrahydroisoquinoline alkaloids 0.472 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.983 Monosaccharides 0.970 Hexoses 0.727 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 450.177 325 5.421 731123745069937479 731117647394904342 2512 +1 C19H27NO7 [M + H]+ C19H28NO7+ Alkaloids 0.288 Tyrosine alkaloids 0.083 Phenylethylamines 0.045 Benzenoids 0.982 Phenol ethers 0.922 Anisoles 0.857 Anisoles 0.857 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Oxazinanes; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Morpholines; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Fatty Acyls; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 382.187 325 5.422 731123759204742077 731117647432653082 2513 +1 C15H17NO4 [M + H]+ C15H18NO4+ Amino acids and Peptides 0.526 Phenylpropanoids (C6-C3) 0.913 Cinnamic acid amides 0.774 Phenylpropanoids and polyketides 0.518 Cinnamic acids and derivatives 0.530 Cinnamic acids and derivatives 0.530 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Lactams; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Pyrrolidones; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Pyrrolidine-2-ones; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 276.124 325 5.423 731123753651483525 731117647508150558 2514 +1 C22H36O11 [M + Na]+ C22H36NaO11+ Fatty acids 0.510 Fatty acyl glycosides 0.669 Fatty acyl glycosides of mono- and disaccharides 0.408 Lipids and lipid-like molecules 0.998 Saccharolipids 0.985 Saccharolipids 0.985 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Short-chain hydroxy acids and derivatives; Organooxygen compounds; Fatty acid esters; Branched fatty acids; Hydroxy fatty acids; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Heterocyclic fatty acids; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Methyl-branched fatty acids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 499.216 325 5.424 731123756629439410 731117647545899298 2516 +3 C23H41NO17 [M + K]+ C23H41KNO17+ Carbohydrates 0.861 Amino acid glycosides 0.710 Cyanogenic glycosides 0.711 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.995 Glycosyl compounds 0.976 O-glycosyl compounds 0.952 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Sugar acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 642.204 325 5.425 731123736802964245 731117647621396774 2517 +2 C22H36O11 [M - H4O2 + H]+ C22H33O9+ Terpenoids 0.823 Monoterpenoids 0.655 Fatty acyl glycosides of mono- and disaccharides 0.124 Lipids and lipid-like molecules 0.945 Saccharolipids 0.577 Saccharolipids 0.577 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Menthane monoterpenoids; Monosaccharides; Monoterpenoids; Monocyclic monoterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 441.213 326 5.425 731123764070134763 731117647663339818 2519 +1 C22H36O11 [M - H2O + H]+ C22H35O10+ Terpenoids 0.848 Monoterpenoids 0.630 Secoiridoid monoterpenoids 0.218 Lipids and lipid-like molecules 0.943 Saccharolipids 0.603 Saccharolipids 0.603 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Monoterpenoids; Monocyclic monoterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 459.223 326 5.426 731123763512292318 731117647701088558 2520 +1 C28H49NO16 [M + H]+ C28H50NO16+ Carbohydrates 0.901 Aminosugars and aminoglycosides 0.364 Cyanogenic glycosides 0.302 Lipids and lipid-like molecules 0.713 Saccharolipids 0.544 Saccharolipids 0.544 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Aminosaccharides; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 656.313 326 5.426 731123876850775569 731117647743031602 2521 +1 C22H27NO9 [M + Na]+ C22H27NNaO9+ Amino acids and Peptides 0.601 Amino acid glycosides 0.523 Cyanogenic glycosides 0.489 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.942 Monosaccharides 0.934 Hexoses 0.832 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 472.159 326 5.426 731123748886754129 731117647780780342 2522 +1 C16H28O7 [M + Na]+ C16H28NaO7+ Terpenoids 0.676 Fatty acyl glycosides 0.756 Fatty acyl glycosides of mono- and disaccharides 0.797 Lipids and lipid-like molecules 0.938 Fatty Acyls 0.805 Fatty acyl glycosides 0.683 Alkyl glycosides 0.545 Alkyl glycosides 0.545 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Polyols; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 355.173 326 5.427 731123878985676327 731117647818529082 2523 +1 C17H26N2O5 [M + H]+ C17H27N2O5+ Alkaloids 0.856 Ornithine alkaloids 0.240 Dipeptides 0.368 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.996 Amino acids, peptides, and analogues 0.931 Amino acids and derivatives 0.930 Alpha amino acids 0.618 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Pyrrolidones; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Benzene and substituted derivatives; Phenol ethers; Alpha amino acids; Benzenoids; Amines; Pyrrolidine-2-ones; Fatty Acyls; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 339.192 326 5.427 731123883221923390 731117647860472126 2524 +1 C18H35NO7 [M + H]+ C18H36NO7+ Amino acids and Peptides 0.845 Amino acid glycosides 0.944 Cyanogenic glycosides 0.953 Lipids and lipid-like molecules 0.863 Fatty Acyls 0.841 Fatty acyl glycosides 0.774 Alkyl glycosides 0.617 Alkyl glycosides 0.617 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Monoalkylamines; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Polyols; Amines; Primary amines; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 378.249 326 5.429 731123750203765625 731117647898220866 2525 +1 C24H35NO11 [M + H]+ C24H36NO11+ Alkaloids 0.843 Tyrosine alkaloids 0.694 Terpenoid tetrahydroisoquinoline alkaloids 0.853 Lipids and lipid-like molecules 0.395 Prenol lipids 0.614 Terpene glycosides 0.727 Terpene glycosides 0.727 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Aromatic monoterpenoids; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Monosaccharides; Monoterpenoids; Iridoids and derivatives; Acetals; Secondary alcohols; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 514.229 326 5.429 731123774581060709 731117647940163910 2526 +1 C17H29NO10 [M + H]+ C17H30NO10+ Amino acids and Peptides 0.969 Amino acid glycosides 0.991 Cyanogenic glycosides 0.994 Lipids and lipid-like molecules 0.925 Saccharolipids 0.871 Saccharolipids 0.871 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Nitriles; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 408.187 326 5.429 731123887940515435 731117647977912650 2527 +1 C16H17NO4 [M + H]+ C16H18NO4+ Alkaloids 0.538 Phenylpropanoids (C6-C3) 0.330 Cinnamic acid amides 0.823 Benzenoids 1.000 Benzene and substituted derivatives 0.999 Benzoic acids and derivatives 0.936 Hydroxybenzoic acid derivatives 0.480 Salicylamides 0.585 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Benzoic acids and derivatives; Benzamides; Methoxyphenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Benzenediols; Secondary carboxylic acid amides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Salicylamides; Vinylogous acids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 288.124 326 5.430 731123776325891195 731117648019855694 2528 +1 C15H15NO3 [M + H]+ C15H16NO3+ Alkaloids 0.994 Tyrosine alkaloids 0.242 Quinoline alkaloids 0.153 Benzenoids 0.993 Phenol ethers 0.926 Anisoles 0.920 Anisoles 0.920 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 258.113 326 5.430 731123753970250640 731117648057604434 2529 +1 C23H37NO9 [M + H]+ C23H38NO9+ Polyketides 0.375 Linear polyketides 0.686 Open-chain polyketides 0.605 Lipids and lipid-like molecules 0.891 Fatty Acyls 0.865 Fatty acid esters 0.563 Fatty acid esters 0.563 Organic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 472.255 326 5.431 731123764795749376 731117648099547478 2530 +1 C17H23NO7 [M + H]+ C17H24NO7+ Amino acids and Peptides 0.256 Small peptides 0.098 Pyrrolidine alkaloids 0.306 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.997 Amino acids, peptides, and analogues 0.577 Amino acids and derivatives 0.581 Amino acids and derivatives 0.581 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Benzene and substituted derivatives; Phenol ethers; Pyrrolidine carboxylic acids; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 354.155 326 5.433 731123889261721206 731117648137296218 2531 +1 C15H20O4 [M - H2O + H]+ C15H19O3+ Terpenoids 0.997 Apocarotenoids 0.995 Apocarotenoids(ε-) 0.999 Lipids and lipid-like molecules 0.979 Prenol lipids 0.913 Sesquiterpenoids 0.893 Abscisic acids and derivatives 0.994 Abscisic acids and derivatives 0.994 Organic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Prenol lipids; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Branched fatty acids; Unsaturated fatty acids; Hydroxy fatty acids; Monocarboxylic acids and derivatives; Carboxylic acids; Sesquiterpenoids; Tertiary alcohols; Carbonyl compounds; Abscisic acids and derivatives; Medium-chain fatty acids; Cyclic ketones; Methyl-branched fatty acids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 247.133 326 5.433 731123768570623009 731117648179239262 2532 +1 C21H30O9 [M + Na]+ C21H30NaO9+ Terpenoids 0.965 Monoterpenoids 0.627 Secoiridoid monoterpenoids 0.448 Lipids and lipid-like molecules 0.806 Prenol lipids 0.706 Terpene glycosides 0.594 Terpene glycosides 0.594 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Lactones; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 449.179 326 5.433 731123779010245777 731117648216988002 2533 +1 C13H15NO3 [M + H]+ C13H16NO3+ Amino acids and Peptides 0.957 Phenylpropanoids (C6-C3) 0.995 Cinnamic acid amides 0.991 Phenylpropanoids and polyketides 0.966 Cinnamic acids and derivatives 0.973 Cinnamic acid amides 0.866 Cinnamic acid amides 0.866 Organic compounds; Styrenes; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 234.113 326 5.435 731123765714301963 731117648342817126 2534 +1 C17H28O8 [M + K]+ C17H28KO8+ Fatty acids 0.806 Fatty acyl glycosides 0.908 Fatty acyl glycosides of mono- and disaccharides 0.726 Lipids and lipid-like molecules 0.901 Saccharolipids 0.776 Saccharolipids 0.776 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 399.141 326 5.438 731123778158802054 731117648384760170 2535 +1 C19H25NO7 [M + H]+ C19H26NO7+ Amino acids and Peptides 0.857 Amino acid glycosides 0.931 Cyanogenic glycosides 0.962 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.988 Monosaccharides 0.907 Hexoses 0.771 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 380.171 326 5.441 731123770026046519 731117648468646258 2537 +1 C16H35NO3 [M + H]+ C16H36NO3+ Fatty acids 1.000 Spingolipids 0.992 Sphingoid bases 0.993 Lipids and lipid-like molecules 0.726 Fatty Acyls 0.733 Fatty Acyls 0.733 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Monoalkylamines; Secondary alcohols; 1,2-aminoalcohols; Polyols; Amines; Primary amines; Alkanolamines; Fatty Acyls; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 290.270 327 5.442 731123783733032148 731117648506394998 2538 +1 C15H20O4 [M + H]+ C15H21O4+ Terpenoids 0.991 Sesquiterpenoids 0.942 Secogermacrane sesquiterpenoids 0.236 Lipids and lipid-like molecules 0.796 Prenol lipids 0.801 Terpene lactones 0.647 Sesquiterpene lactones 0.612 Sesquiterpene lactones 0.612 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Ketones; Alcohols and polyols; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Gamma butyrolactones; Terpene lactones; Cyclic alcohols and derivatives; Sesquiterpene lactones; Sesquiterpenoids; Secondary alcohols; Carbonyl compounds; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 265.144 327 5.443 731123790917874937 731117648548338042 2539 +1 C15H16O2 [M + H]+ C15H17O2+ Terpenoids 0.982 Sesquiterpenoids 0.931 Germacrane sesquiterpenoids 0.106 Lipids and lipid-like molecules 0.534 Prenol lipids 0.519 Prenol lipids 0.519 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Furans; Ketones; Prenol lipids; Organooxygen compounds; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 229.123 327 5.443 731123770667775042 731117648586086782 2540 +4 C27H29F3N6O3 [M + H]+ C27H30F3N6O3+ Alkaloids 0.382 Small peptides 0.026 Pyrroloindole alkaloids 0.017 Organic acids and derivatives 0.802 Carboxylic acids and derivatives 0.640 Amino acids, peptides, and analogues 0.647 Amino acids and derivatives 0.645 Amino acids and derivatives 0.645 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Oxazinanes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Morpholines; Carboxylic acid amides; Alkyl fluorides; Carboxylic acid derivatives; Dialkyl ethers; Diazines; Organofluorides; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Tertiary alkylarylamines; Alkyl halides; Imidolactams; Dialkylarylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 543.233 327 5.443 731123780314674346 731117648623835522 2541 +1 C37H43N7O7S [M + Na]+ C37H43N7NaO7S+ Amino acids and Peptides 0.997 Oligopeptides 0.989 Linear peptides 0.350 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.990 Amino acids, peptides, and analogues 0.987 Peptides 0.906 Oligopeptides 0.611 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenethylamines; Amphetamines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Thioethers; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Benzenoids; Dialkylthioethers; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Oligopeptides; Chemical entities 752.287 327 5.443 731123980940818479 731117648707721610 2543 +1 C29H38N4O9 [M + Na]+ C29H38N4NaO9+ Amino acids and Peptides 0.923 Oligopeptides 0.946 Cyclic peptides 0.533 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.998 Amino acids, peptides, and analogues 0.973 Peptides 0.853 Oligopeptides 0.534 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary alcohols; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Oligopeptides; Chemical entities 609.254 327 5.443 731124175460055804 731117648665778566 2542 +1 C18H14I3N3O6 [M + H]+ C18H15I3N3O6+ Amino acids and Peptides 0.482 Oligopeptides 0.610 Tripeptides 0.299 Organic acids and derivatives 0.991 Carboxylic acids and derivatives 0.983 Amino acids, peptides, and analogues 0.926 Peptides 0.587 Peptides 0.587 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Halobenzenes; Alpha amino acids and derivatives; Phenols; Phenethylamines; Amphetamines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Aryl iodides; Carboxylic acid derivatives; Iodobenzenes; N-acyl-alpha amino acids and derivatives; Organoiodides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Halophenols; Benzenoids; Iodophenols; O-iodophenols; Aryl halides; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tyrosine and derivatives; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 749.809 327 5.444 731123770948793427 731117648837745046 2546 +1 C36H44N4O13 [M + H]+ C36H45N4O13+ Amino acids and Peptides 0.731 Oligopeptides 0.963 Depsipeptides 0.233 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.996 Amino acids, peptides, and analogues 0.985 Peptides 0.689 Peptides 0.689 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Lactones; Alpha amino acids and derivatives; Alcohols and polyols; Phenols; Phenethylamines; Amphetamines and derivatives; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Alpha amino acid esters; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acid esters; Secondary alcohols; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 741.297 327 5.444 731124002260465766 731117648753858958 2544 +1 C32H40N6O9 [M + Na]+ C32H40N6NaO9+ Amino acids and Peptides 0.997 Oligopeptides 0.979 Tripeptides 0.377 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.998 Amino acids, peptides, and analogues 0.998 Peptides 0.986 Oligopeptides 0.938 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Phenols; Phenethylamines; Amphetamines and derivatives; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Pyrrolidinecarboxamides; Benzene and substituted derivatives; Alpha amino acid amides; N-acyl-alpha amino acids; Benzenoids; Amines; Primary amines; N-acylpyrrolidines; Aralkylamines; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Amino acids; Tyrosine and derivatives; Phenylalanine and derivatives; Proline and derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Oligopeptides; Chemical entities 675.275 327 5.444 731124282523860323 731117648795802002 2545 +1 C26H28O14 [M + H]+ C26H29O14+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.996 Flavones 0.838 Phenylpropanoids and polyketides 0.997 Flavonoids 0.969 Flavonoid glycosides 0.973 Flavonoid O-glycosides 0.966 Flavonoid-3-O-glycosides 0.608 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Disaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 1-benzopyrans; Flavonoid-3-O-glycosides; Flavonoid-7-O-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 565.156 327 5.445 731123780834768050 731117648875493786 2547 +1 C13H15NO2 [M + H]+ C13H16NO2+ Amino acids and Peptides 0.790 Phenylpropanoids (C6-C3) 0.976 Cinnamic acid amides 0.920 Phenylpropanoids and polyketides 0.992 Cinnamic acids and derivatives 0.995 Cinnamic acid amides 0.502 Cinnamic acid amides 0.502 Organic compounds; Organoheterocyclic compounds; Styrenes; Oxazinanes; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Morpholines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Dialkyl ethers; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 218.118 327 5.446 731123773515707478 731117648917436830 2548 +1 C23H25NO10 [M + H]+ C23H26NO10+ Polyketides 0.361 Tyrosine alkaloids 0.313 Depsides and depsidones 0.101 Organic acids and derivatives 0.985 Carboxylic acids and derivatives 0.966 Amino acids, peptides, and analogues 0.670 Amino acids and derivatives 0.670 Alpha amino acids and derivatives 0.677 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 476.156 327 5.446 731123788011222243 731117648955185570 2549 +1 C52H97NO2 [M + H]+ C52H98NO2+ Fatty acids 0.719 Spingolipids 0.263 Prenyl quinone meroterpenoids 0.227 Benzenoids 0.934 Benzene and substituted derivatives 0.836 Benzene and substituted derivatives 0.836 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 768.755 327 5.447 731123774199379041 731117648992934310 2550 +1 C21H37N5O10 [M + Na]+ C21H37N5NaO10+ Amino acids and Peptides 0.681 Amino acid glycosides 0.808 Cyanogenic glycosides 0.910 Lipids and lipid-like molecules 0.931 Saccharolipids 0.877 Saccharolipids 0.877 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Nitriles; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 542.245 327 5.448 731123811373495636 731117649093597610 2551 +1 C19H21NO2 [M + H]+ C19H22NO2+ Alkaloids 1.000 Tyrosine alkaloids 1.000 Isoquinoline alkaloids 0.852 Alkaloids and derivatives 0.952 Aporphines 0.910 Aporphines 0.910 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Phenanthrenes and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Aporphines; Quinolines and derivatives; Benzoquinolines; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tertiary amines; Tetrahydroisoquinolines; 6,6a-secoaporphines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 296.165 327 5.449 731124003892050044 731117649185872306 2553 +1 C20H29N3O3 [M + H]+ C20H30N3O3+ Amino acids and Peptides 0.990 Small peptides 0.901 Dipeptides 0.585 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.995 Amino acids and derivatives 0.994 N-acyl-alpha amino acids and derivatives 0.943 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrroles; Tryptamines and derivatives; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Substituted pyrroles; Alpha amino acid amides; Benzenoids; Indoles; Fatty Acyls; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; 3-alkylindoles; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 360.229 327 5.451 731123792041948420 731117649236203958 2554 +1 C27H28O14 [M + H]+ C27H29O14+ Shikimates and Phenylpropanoids 0.998 Flavonoids 0.990 Flavones 0.993 Phenylpropanoids and polyketides 0.982 Flavonoids 0.962 Flavonoid glycosides 0.962 Flavonoid C-glycosides 0.919 Flavonoid C-glycosides 0.919 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Carboxylic acid derivatives; Flavonoid glycosides; Dialkyl ethers; Carboxylic acid esters; Monosaccharides; Flavones; Acetals; Secondary alcohols; Flavonoid C-glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 577.156 327 5.452 731124141624605225 731117649278147002 2555 +3 C16H30N2O11 [M + H]+ C16H31N2O11+ Amino acids and Peptides 0.843 Small peptides 0.645 Tripeptides 0.519 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.996 Amino acids, peptides, and analogues 0.958 Peptides 0.816 Peptides 0.816 Organic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Monoalkylamines; Hydroxy acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Monosaccharides; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Polyols; Alpha amino acid amides; N-acyl-alpha amino acids; Amines; Primary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 427.190 327 5.456 731124295803026822 731117649362033086 2556 +1 C21H36O11 [M + H]+ C21H37O11+ Terpenoids 0.995 Monoterpenoids 0.937 Pinane monoterpenoids 0.688 Lipids and lipid-like molecules 0.934 Prenol lipids 0.875 Terpene glycosides 0.731 Terpene glycosides 0.731 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Disaccharides; Monoterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Tetrahydrofurans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 465.234 328 5.459 731123984623417402 731117649399781826 2558 +1 C13H14O3 [M + H]+ C13H15O3+ Shikimates and Phenylpropanoids 0.651 Phenylpropanoids (C6-C3) 0.610 Cinnamic acids and derivatives 0.580 Benzenoids 0.979 Phenol ethers 0.548 Anisoles 0.555 Anisoles 0.555 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 219.102 328 5.460 731123987647510597 731117649445919174 2559 +1 C24H27NO8 [M + H]+ C24H28NO8+ Alkaloids 0.978 Tyrosine alkaloids 0.970 Isoquinoline alkaloids 0.621 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.978 Monosaccharides 0.931 Hexoses 0.769 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Anisoles; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Trialkylamines; Polyols; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 458.182 328 5.461 731123803639199021 731117649492056522 2560 +1 C27H28O7 [M + Na]+ C27H28NaO7+ Shikimates and Phenylpropanoids 0.998 Lignans 0.992 Neolignans 0.662 Lignans, neolignans and related compounds 0.951 Furanoid lignans 0.631 Furanoid lignans 0.631 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 487.172 328 5.462 731123839013959063 731117649529805262 2561 +2 C21H34O11 [M + H3N + H]+ C21H38NO11+ Terpenoids 0.898 Monoterpenoids 0.575 Secoiridoid monoterpenoids 0.389 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.997 Disaccharides 0.916 Disaccharides 0.916 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Lactones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 480.245 328 5.470 731123796143977744 731117649575942610 2562 +1 C19H33NO10 [M + H]+ C19H34NO10+ Amino acids and Peptides 0.995 Amino acid glycosides 1.000 Cyanogenic glycosides 1.000 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.988 Glycosyl compounds 0.960 Cyanogenic glycosides 0.925 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 436.219 328 5.471 731124007989885075 731117649655634394 2564 +1 C21H36O11 [M + Na]+ C21H36NaO11+ Terpenoids 0.896 Monoterpenoids 0.691 Megastigmanes 0.117 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.981 Disaccharides 0.529 Disaccharides 0.529 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Phenol ethers; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 487.216 328 5.474 731123800711574818 731117649697577438 2565 +2 C24H37N5O7 [M + H]+ C24H38N5O7+ Amino acids and Peptides 0.942 Oligopeptides 0.854 Cyclic peptides 0.275 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.985 Amino acids, peptides, and analogues 0.797 Amino acids and derivatives 0.779 Alpha amino acids and derivatives 0.676 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 508.276 329 5.476 731123842923050414 731117649735326178 2566 +1 C19H25NO3 [M + H]+ C19H26NO3+ Alkaloids 0.997 Tyrosine alkaloids 1.000 Isoquinoline alkaloids 0.710 Organoheterocyclic compounds 0.227 Isoquinolines and derivatives 0.530 Benzylisoquinolines 0.730 Benzylisoquinolines 0.730 Organic compounds; Benzylisoquinolines; Alkyl aryl ethers; Phenols; Anisoles; Phenethylamines; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Isoquinolines and derivatives; Tetrahydroisoquinolines; Aralkylamines; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 316.191 329 5.481 731124298487381391 731117649777269222 2567 +1 C21H36O11 [M + H3N + H]+ C21H40NO11+ Terpenoids 0.994 Monoterpenoids 0.935 Pinane monoterpenoids 0.684 Lipids and lipid-like molecules 0.922 Prenol lipids 0.854 Terpene glycosides 0.711 Terpene glycosides 0.711 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Disaccharides; Monoterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Tetrahydrofurans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 482.260 329 5.483 731123808693335355 731117649815017962 2568 +1 C16H21NO4 [M + H]+ C16H22NO4+ Alkaloids 0.763 Ornithine alkaloids 0.875 Tropane alkaloids 0.692 Organic acids and derivatives 0.987 Carboxylic acids and derivatives 0.991 Amino acids, peptides, and analogues 0.628 Amino acids and derivatives 0.627 Amino acids and derivatives 0.627 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 292.155 329 5.484 731123810727572809 731117649856961006 2569 +1 C20H27NO4 [M + H]+ C20H28NO4+ Alkaloids 0.999 Tyrosine alkaloids 1.000 Isoquinoline alkaloids 0.822 Organoheterocyclic compounds 0.924 Isoquinolines and derivatives 0.716 Benzylisoquinolines 0.826 Benzylisoquinolines 0.826 Organic compounds; Organoheterocyclic compounds; Benzylisoquinolines; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Isoquinolines and derivatives; Tetrahydroisoquinolines; Aralkylamines; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 346.201 329 5.485 731123817228744032 731117649894709746 2570 +1 C14H15NO5 [M + H]+ C14H16NO5+ Alkaloids 0.993 Lysine alkaloids 0.458 Isoindole alkaloids 0.322 Benzenoids 0.978 Benzene and substituted derivatives 0.865 Benzoic acids and derivatives 0.877 Hydroxybenzoic acid derivatives 0.857 Salicylic acid and derivatives 0.825 Organic compounds; Organoheterocyclic compounds; Phenols; Benzoic acids and derivatives; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Salicylic acid and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Hydroxybenzoic acid derivatives; Benzenediols; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Vinylogous acids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 278.103 329 5.487 731123820236060011 731117649932458486 2571 +1 C21H28N2O9S [M + H]+ C21H29N2O9S+ Amino acids and Peptides 0.637 β-lactams 0.135 Pyrimidine nucleosides 0.026 Benzenoids 0.990 Benzene and substituted derivatives 0.966 Methoxybenzenes 0.946 Dimethoxybenzenes 0.512 Dimethoxybenzenes 0.512 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 485.160 329 5.487 731123851378767300 731117649970207226 2572 +1 C13H14N2O4 [M + H]+ C13H15N2O4+ Amino acids and Peptides 0.422 Phenylpropanoids (C6-C3) 0.766 Cinnamic acid amides 0.347 Phenylpropanoids and polyketides 0.703 Cinnamic acids and derivatives 0.807 Cinnamic acids and derivatives 0.807 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Organic carbonic acids and derivatives; Cinnamic acids and derivatives; Ureas; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Ureides; N-acyl ureas; Benzene and substituted derivatives; Benzenoids; Dicarboximides; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 263.103 329 5.488 731123822568093046 731117650007955966 2573 +1 C16H30O7 [M + Na]+ C16H30NaO7+ Fatty acids 0.395 Glycerolipids 0.144 Monoacylglycerols 0.031 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.991 Dialkyl ethers 0.989 Dialkyl ethers 0.989 Organic compounds; Ethers; Organooxygen compounds; Dialkyl ethers; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 357.189 329 5.488 731124005607520392 731117650049899010 2574 +1 C21H20O11 [M + Na]+ C21H20NaO11+ Shikimates and Phenylpropanoids 0.999 Flavonoids 0.995 Flavonols 0.765 Phenylpropanoids and polyketides 0.994 Flavonoids 0.969 Flavonoid glycosides 0.961 Flavonoid O-glycosides 0.959 Flavonoid-3-O-glycosides 0.506 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Hexoses; Monosaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid-3-O-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 471.091 329 5.489 731123826464601473 731117650087647750 2575 +1 C21H20O11 [M + H]+ C21H21O11+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.996 Flavonols 0.930 Phenylpropanoids and polyketides 0.995 Flavonoids 0.987 Flavonoid glycosides 0.986 Flavonoid O-glycosides 0.987 Flavonoid-3-O-glycosides 0.757 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Hexoses; Monosaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid-3-O-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 449.109 329 5.490 731123827345405324 731117650125396490 2576 +1 C15H10O6 [M + H]+ C15H11O6+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.987 Flavonols 0.923 Phenylpropanoids and polyketides 0.993 Flavonoids 0.963 Flavones 0.934 Flavonols 0.857 Flavonols 0.857 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonols; Flavones; Benzene and substituted derivatives; Polyols; Benzenoids; 3-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 287.056 329 5.490 731123839886374306 731117650163145230 2577 +1 C21H28N2O6 [M + H]+ C21H29N2O6+ Alkaloids 0.771 Coumarins 0.098 Piperidine alkaloids 0.183 Benzenoids 0.692 Phenol ethers 0.459 Anisoles 0.507 Anisoles 0.507 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Lactams; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 405.203 330 5.496 731123847062828473 731117650238642706 2578 +1 C24H27NO11 [M + H]+ C24H28NO11+ Alkaloids 0.794 Tyrosine alkaloids 0.232 Terpenoid tetrahydroisoquinoline alkaloids 0.165 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.996 Monosaccharides 0.850 Hexoses 0.506 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 506.166 330 5.501 731123866255963632 731117650276391446 2580 +1 C24H43NO12 [M + H]+ C24H44NO12+ Carbohydrates 0.980 Aminosugars and aminoglycosides 0.731 Aminosugars 0.612 Lipids and lipid-like molecules 0.855 Saccharolipids 0.585 Saccharolipids 0.585 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acids; Disaccharides; Acetals; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; C-glucuronides; Aminosaccharides; Fatty Acyls; Saccharolipids; Acetamides; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 538.287 330 5.504 731123870831949307 731117650314140186 2581 +1 C19H23NO6 [M + H]+ C19H24NO6+ Alkaloids 0.828 Tyrosine alkaloids 0.826 Phenylethylamines 0.351 Benzenoids 0.999 Phenols 0.930 Methoxyphenols 0.887 Methoxyphenols 0.887 Organic compounds; Alkyl aryl ethers; Phenols; Catechols; Anisoles; Methoxyphenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Benzenediols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 362.160 330 5.504 731123877228262940 731117650356083230 2582 +1 C30H24O12 [M + H]+ C30H25O12+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.994 Proanthocyanins 0.999 Phenylpropanoids and polyketides 0.999 Flavonoids 1.000 Biflavonoids and polyflavonoids 0.953 Biflavonoids and polyflavonoids 0.953 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Catechols; Tannins; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Flavonoids; Flavans; Proanthocyanidins; Benzenediols; Catechins; Biflavonoids and polyflavonoids; Secondary alcohols; Benzene and substituted derivatives; Polyols; Benzenoids; 3-hydroxyflavonoids; 3'-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; Flavan-3-ols; 1-benzopyrans; Oxacyclic compounds; Hydrocarbon derivatives; Ketals; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; B-type proanthocyanidins; A-type proanthocyanidins; Chemical entities 577.135 330 5.506 731123973458180111 731117650398026274 2583 +1 C35H46N2O9 [M + K]+ C35H46KN2O9+ Polyketides 0.765 Macrolides 0.949 Polyene macrolides 0.386 Benzenoids 0.551 Benzenoids 0.551 Organic compounds; Organoheterocyclic compounds; Lactones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Dialkyl ethers; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 677.283 330 5.507 731124093885036937 731117650439969318 2584 +1 C22H36O11 [M + Na]+ C22H36NaO11+ Terpenoids 0.593 Apocarotenoids 0.938 Megastigmanes 0.957 Lipids and lipid-like molecules 0.965 Saccharolipids 0.577 Saccharolipids 0.577 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Branched fatty acids; Hydroxy fatty acids; Carboxylic acid derivatives; Carboxylic acids; Monosaccharides; Sesquiterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Methyl-branched fatty acids; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 499.216 330 5.507 731126065178569977 731117650477718058 2585 +1 C22H36O12 [M + Na]+ C22H36NaO12+ Fatty acids 0.804 Fatty acyl glycosides 0.975 Fatty acyl glycosides of mono- and disaccharides 0.784 Lipids and lipid-like molecules 0.997 Saccharolipids 0.993 Saccharolipids 0.993 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Short-chain hydroxy acids and derivatives; Organooxygen compounds; Fatty acid esters; Branched fatty acids; Hydroxy fatty acids; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Heterocyclic fatty acids; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Methyl-branched fatty acids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 515.211 330 5.507 731123883523913289 731117650553215538 2587 +1 C22H36O12 [M + H3N + H]+ C22H40NO12+ Terpenoids 0.789 Monoterpenoids 0.667 Secoiridoid monoterpenoids 0.889 Lipids and lipid-like molecules 0.905 Saccharolipids 0.551 Saccharolipids 0.551 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Carboxylic acid derivatives; Carboxylic acid esters; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 510.255 330 5.507 731124104567929248 731117650515466798 2586 +2 C31H27N5O7 [M + H]+ C31H28N5O7+ Shikimates and Phenylpropanoids 0.473 Coumarins 0.250 Simple coumarins 0.086 Benzenoids 0.993 Phenol ethers 0.825 Anisoles 0.784 Anisoles 0.784 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 582.201 331 5.509 731123949072496471 731117650595158582 2588 +1 C27H36O15 [M + H]+ C27H37O15+ Shikimates and Phenylpropanoids 0.612 Flavonoids 0.229 Secoiridoid monoterpenoids 0.250 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.994 Glycosyl compounds 0.959 Phenolic glycosides 0.520 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; Chemical entities 601.214 331 5.509 731123952637654909 731117650632907322 2589 +1 C22H36O11 [M + H3N + H]+ C22H40NO11+ Terpenoids 0.685 Fatty acyl glycosides 0.588 Fatty acyl glycosides of mono- and disaccharides 0.464 Lipids and lipid-like molecules 0.976 Saccharolipids 0.888 Saccharolipids 0.888 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Disaccharides; Monoterpenoids; Monocyclic monoterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 494.260 331 5.510 731123896052299395 731117650708404802 2591 +1 C22H36O11 [M - H4O2 + H]+ C22H33O9+ Terpenoids 0.791 Monoterpenoids 0.495 Megastigmanes 0.235 Lipids and lipid-like molecules 0.858 Prenol lipids 0.725 Terpene glycosides 0.650 Terpene glycosides 0.650 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 441.213 331 5.510 731123962070644682 731117650670656062 2590 +1 C20H31NO11 [M + H]+ C20H32NO11+ Alkaloids 0.566 Amino acid glycosides 0.374 Cyanogenic glycosides 0.554 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.981 Glycosyl compounds 0.920 Phenolic glycosides 0.559 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Organic nitro compounds; Organic oxoazanium compounds; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Organic zwitterions; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Propargyl-type 1,3-dipolar organic compounds; Organic oxides; Methoxybenzenes; C-nitro compounds; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 462.198 331 5.513 731123953279383443 731117650750347846 2592 +1 C19H31NO11 [M + H]+ C19H32NO11+ Amino acids and Peptides 0.995 Amino acid glycosides 1.000 Cyanogenic glycosides 1.000 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.987 Glycosyl compounds 0.935 Cyanogenic glycosides 0.921 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 450.198 331 5.514 731123975484028965 731117650792290890 2593 +1 C22H23NO8 [M + H]+ C22H24NO8+ Amino acids and Peptides 0.479 Tyrosine alkaloids 0.270 Depsides and depsidones 0.158 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.992 Amino acids, peptides, and analogues 0.820 Amino acids and derivatives 0.819 N-acyl-alpha amino acids and derivatives 0.683 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 430.151 331 5.514 731124032295876822 731117650830039630 2594 +1 C20H27NO3 [M + H]+ C20H28NO3+ Alkaloids 0.992 Tyrosine alkaloids 0.999 Phenylethylamines 0.874 Benzenoids 1.000 Benzene and substituted derivatives 0.994 Phenethylamines 0.813 Phenethylamines 0.813 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Phenylmethylamines; Phenethylamines; Ethers; Organonitrogen compounds; Organooxygen compounds; Dialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Secondary amines; Benzylamines; Aralkylamines; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 330.207 331 5.522 731123899156084384 731117650871982674 2595 +1 C27H28O15 [M + H]+ C27H29O15+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.987 Flavonols 0.874 Phenylpropanoids and polyketides 0.982 Flavonoids 0.986 Flavonoid glycosides 0.989 Flavonoid O-glycosides 0.989 Flavonoid-3-O-glycosides 0.931 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Flavonoids; Dicarboxylic acids and derivatives; Pyranones and derivatives; Carboxylic acid derivatives; Flavonoid glycosides; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid-3-O-glycosides; Vinylogous acids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 593.151 332 5.531 731123946216175424 731117650955868762 2597 +1 C12H18O9 [M + H]+ C12H19O9+ Carbohydrates 0.711 Saccharides 0.755 Disaccharides 0.508 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.990 Monosaccharides 0.796 Hexoses 0.623 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Monocarboxylic acids and derivatives; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 307.103 332 5.531 731123964364928998 731117650993617502 2598 +1 C21H29NO4 [M + H]+ C21H30NO4+ Alkaloids 0.998 Tyrosine alkaloids 0.999 Isoquinoline alkaloids 0.930 Organoheterocyclic compounds 0.758 Isoquinolines and derivatives 0.458 Benzylisoquinolines 0.628 Benzylisoquinolines 0.628 Organic compounds; Organoheterocyclic compounds; Benzylisoquinolines; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Dialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Secondary amines; Tetrahydroisoquinolines; Aralkylamines; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 360.217 332 5.533 731123910170326698 731117651035560546 2599 +1 C17H22N2O5S [M + H]+ C17H23N2O5S+ Amino acids and Peptides 0.837 Coumarins 0.334 Penicillins 0.163 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.978 Amino acids, peptides, and analogues 0.807 Amino acids and derivatives 0.803 Alpha amino acids and derivatives 0.831 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dialkylthioethers; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 367.133 332 5.536 731123939207493393 731117651115252330 2601 +1 C21H41NO8 [M + H]+ C21H42NO8+ Terpenoids 0.397 Sesquiterpenoids 0.338 Cyanogenic glycosides 0.302 Lipids and lipid-like molecules 0.868 Fatty Acyls 0.544 Fatty acyl glycosides 0.633 Alkyl glycosides 0.586 Alkyl glycosides 0.586 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Monoalkylamines; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Polyols; Amines; Primary amines; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 436.291 332 5.536 731123969381316594 731117651153001070 2602 +1 C19H30O7 [M + H]+ C19H31O7+ Terpenoids 0.996 Apocarotenoids 0.981 Megastigmanes 0.946 Lipids and lipid-like molecules 0.943 Fatty Acyls 0.560 Fatty acyl glycosides 0.656 Alkyl glycosides 0.663 Alkyl glycosides 0.663 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Aldehydes; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Sesquiterpenoids; Acetals; Secondary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Polyols; Cyclic ketones; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 371.207 332 5.537 731123917044790965 731117651232692854 2604 +1 C13H20O2 [M + H]+ C13H21O2+ Terpenoids 0.993 Sesquiterpenoids 0.797 Apocarotenoids(ε-) 0.274 Lipids and lipid-like molecules 0.618 Prenol lipids 0.673 Sesquiterpenoids 0.556 Sesquiterpenoids 0.556 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Carbonyl compounds; Cyclic ketones; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 209.154 332 5.537 731123970274703357 731117651190749810 2603 +1 C14H15NO3 [M + H]+ C14H16NO3+ Amino acids and Peptides 0.579 Phenylpropanoids (C6-C3) 0.985 Cinnamic acid amides 0.921 Phenylpropanoids and polyketides 0.979 Cinnamic acids and derivatives 0.974 Cinnamic acids and derivatives 0.974 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; N-acylpyrrolidines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 246.113 332 5.537 731123952167892849 731117651274635898 2605 +1 C11H10O4 [M + H]+ C11H11O4+ Shikimates and Phenylpropanoids 0.789 Phenylpropanoids (C6-C3) 0.694 Cinnamic acids and derivatives 0.516 Benzenoids 0.959 Phenols 0.710 Methoxyphenols 0.640 Methoxyphenols 0.640 Organic compounds; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 207.066 332 5.538 731123923021674177 731117651312384638 2606 +1 C21H27NO4 [M + H]+ C21H28NO4+ Alkaloids 0.999 Tyrosine alkaloids 0.984 Isoquinoline alkaloids 0.522 Organoheterocyclic compounds 0.913 Tetrahydroisoquinolines 0.770 Tetrahydroisoquinolines 0.770 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tertiary amines; Tetrahydroisoquinolines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 358.202 332 5.538 731123931431253719 731117651354327682 2607 +1 C23H29NO10 [M + H]+ C23H30NO10+ Alkaloids 0.891 Tyrosine alkaloids 0.781 Terpenoid tetrahydroisoquinoline alkaloids 0.691 Lipids and lipid-like molecules 0.269 Prenol lipids 0.430 Terpene glycosides 0.502 Terpene glycosides 0.502 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Aromatic monoterpenoids; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Benzoic acid esters; Hexoses; Monosaccharides; Monoterpenoids; Acetals; Secondary alcohols; Tertiary carboxylic acid amides; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Methoxybenzoic acids and derivatives; Benzenoids; Vinylogous esters; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 480.187 332 5.539 731123933675206381 731117651396270726 2608 +1 C19H27NO11 [M + H]+ C19H28NO11+ Amino acids and Peptides 0.998 Amino acid glycosides 1.000 Cyanogenic glycosides 1.000 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.997 Glycosyl compounds 0.979 Cyanogenic glycosides 0.974 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Cyanogenic glycosides; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 446.166 332 5.540 731123940138628893 731117651434019466 2609 +1 C17H23NO11 [M + H]+ C17H24NO11+ Amino acids and Peptides 0.985 Amino acid glycosides 0.999 Cyanogenic glycosides 0.999 Organic oxygen compounds 1.000 Organooxygen compounds 0.998 Carbohydrates and carbohydrate conjugates 0.983 Glycosyl compounds 0.891 Cyanogenic glycosides 0.897 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Monosaccharides; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 418.135 332 5.541 731123959130437551 731117651475962510 2610 +1 C9H14O9 [M - H4O2 + H]+ C9H11O7+ Carbohydrates 0.740 Saccharides 0.826 Disaccharides 0.246 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.987 Monosaccharides 0.913 Hexoses 0.716 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Monocarboxylic acids and derivatives; Carboxylic acids; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 231.050 332 5.541 731123945331177258 731117651517905554 2611 +1 C17H20O11 [M + H]+ C17H21O11+ Shikimates and Phenylpropanoids 0.947 Phenolic acids (C6-C1) 0.744 Simple phenolic acids 0.409 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.985 Glycosyl compounds 0.706 Phenolic glycosides 0.657 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 401.109 333 5.542 731123946916624204 731117651555654294 2612 +1 C9H14O9 [M - H2O + H]+ C9H13O8+ Carbohydrates 0.987 Saccharides 0.992 Disaccharides 0.748 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.995 Monosaccharides 0.890 Hexoses 0.669 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Monocarboxylic acids and derivatives; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 249.061 333 5.543 731123952121755492 731117651635346078 2614 +1 C17H20O11 [M + Na]+ C17H20NaO11+ Shikimates and Phenylpropanoids 0.983 Phenolic acids (C6-C1) 0.212 Pterocarpan 0.282 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.988 Glycosyl compounds 0.851 Phenolic glycosides 0.814 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; 1,3-dicarbonyl compounds; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; Phenoxy compounds; Chemical entities 423.091 333 5.543 731123964314597339 731117651673094818 2615 +1 C17H28N4O3 [M + Na]+ C17H28N4NaO3+ Alkaloids 0.721 Tyrosine alkaloids 0.023 Quinazoline alkaloids 0.019 Benzenoids 0.873 Phenol ethers 0.891 Anisoles 0.820 Anisoles 0.820 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Aminopyrimidines and derivatives; Diazines; Phenol ethers; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 359.206 333 5.544 731123952973199240 731117651710843558 2616 +5 C16H16N4O7S2 [M + Na]+ C16H16N4NaO7S2+ Amino acids and Peptides 0.713 Nucleosides 0.227 Cephalosporins 0.340 Organoheterocyclic compounds 0.985 Azoles 0.640 Thiazoles 0.762 2,4-disubstituted thiazoles 0.567 2,4-disubstituted thiazoles 0.567 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Thiazoles; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Diazines; Carbonyl compounds; Aminothiazoles; 2,4-disubstituted thiazoles; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 463.036 333 5.545 731123988243101779 731117651748592298 2617 +1 C17H20O9 [M + H]+ C17H21O9+ Terpenoids 0.690 Monoterpenoids 0.686 Secoiridoid monoterpenoids 0.181 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.990 Glycosyl compounds 0.906 Phenolic glycosides 0.567 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Styrenes; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; Phenoxy compounds; Chemical entities 369.119 333 5.546 731124002507929713 731117651786341038 2618 +1 C16H17NO5 [M + H]+ C16H18NO5+ Amino acids and Peptides 0.755 Phenylpropanoids (C6-C3) 0.969 Cinnamic acid amides 0.946 Phenylpropanoids and polyketides 0.920 Cinnamic acids and derivatives 0.912 Cinnamic acids and derivatives 0.912 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid imides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dicarboximides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 304.119 333 5.546 731123959763777470 731117651861838514 2619 +1 C26H28O13 [M + H]+ C26H29O13+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.999 Flavones 0.999 Phenylpropanoids and polyketides 0.999 Flavonoids 0.987 Flavonoid glycosides 0.986 Flavonoid C-glycosides 0.988 Flavonoid 8-C-glycosides 0.919 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Monosaccharides; Disaccharides; Flavones; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid 8-C-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 549.161 333 5.547 731124498761204263 731117651937335990 2621 +1 C36H53N7O12 [M + Na]+ C36H53N7NaO12+ Amino acids and Peptides 0.995 Oligopeptides 0.999 Cyclic peptides 0.944 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.994 Peptides 0.953 Oligopeptides 0.903 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Macrolactams; Alcohols and polyols; Phenols; Lactams; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Cyclic peptides; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Oligopeptides; Chemical entities 798.367 333 5.550 731124625613735106 731117651983473338 2623 +1 C22H34O11 [M + H]+ C22H35O11+ Terpenoids 0.652 Apocarotenoids 0.570 Fatty acyl glycosides of mono- and disaccharides 0.352 Lipids and lipid-like molecules 0.982 Saccharolipids 0.978 Saccharolipids 0.978 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Monocyclic monoterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 475.218 333 5.553 731124037589088503 731117652063165122 2625 +1 C22H26N3O5 [M + H]+ C22H27N3O5+ Amino acids and Peptides 0.989 Small peptides 0.822 Tripeptides 0.419 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.998 Amino acids, peptides, and analogues 0.987 Peptides 0.949 Oligopeptides 0.769 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenols; Phenethylamines; Amphetamines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; N-acyl-alpha amino acids; Benzenoids; Amines; Primary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tyrosine and derivatives; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Oligopeptides; Chemical entities 413.193 333 5.554 731124009227204767 731117652138662598 2626 +1 C28H49NO16 [M + H]+ C28H50NO16+ Amino acids and Peptides 0.480 Fatty acyl glycosides 0.450 Cyanogenic glycosides 0.301 Lipids and lipid-like molecules 0.947 Saccharolipids 0.968 Saccharolipids 0.968 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Disaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 656.313 333 5.555 731123970438281219 731117652176411338 2628 +1 C25H24O14 [M + H]+ C25H25O14+ Shikimates and Phenylpropanoids 0.959 Flavonoids 0.769 Flavones 0.889 Phenylpropanoids and polyketides 0.886 Flavonoids 0.546 Flavonoid glycosides 0.557 Flavonoid C-glycosides 0.522 Flavonoid C-glycosides 0.522 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Flavonoids; Glucuronides; Pyranones and derivatives; Carboxylic acid derivatives; Flavonoid glycosides; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Flavones; Secondary alcohols; Flavonoid C-glycosides; Carbonyl compounds; Oxanes; Glucuronic acid derivatives; Glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 549.125 333 5.556 731124273472552252 731117652218354382 2629 +1 C27H28O14 [M + H]+ C27H29O14+ Shikimates and Phenylpropanoids 0.998 Flavonoids 0.989 Flavones 0.992 Phenylpropanoids and polyketides 0.985 Flavonoids 0.940 Flavonoid glycosides 0.941 Flavonoid C-glycosides 0.940 Flavonoid 8-C-glycosides 0.587 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Monosaccharides; Disaccharides; Flavones; Acetals; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid 8-C-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 577.156 334 5.559 731124074624792935 731117652293851862 2631 +1 C27H24O16 [M + H]+ C27H25O16+ Shikimates and Phenylpropanoids 0.999 Flavonoids 0.995 Flavones 0.996 Phenylpropanoids and polyketides 0.995 Flavonoids 0.967 Flavonoid glycosides 0.964 Flavonoid C-glycosides 0.956 Flavonoid 8-C-glycosides 0.586 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Monosaccharides; Disaccharides; Flavones; Acetals; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid 8-C-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 605.115 334 5.559 731124338744311403 731117652331600602 2632 +1 C18H35NO7 [M + H]+ C18H36NO7+ Amino acids and Peptides 0.777 Amino acid glycosides 0.911 Cyanogenic glycosides 0.922 Lipids and lipid-like molecules 0.881 Fatty Acyls 0.861 Fatty acyl glycosides 0.755 Alkyl glycosides 0.594 Alkyl glycosides 0.594 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Polyols; Primary amines; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 378.249 334 5.560 731124010980423850 731117652411292386 2634 +1 C16H18N2O3 [M + H]+ C16H19N2O3+ Alkaloids 0.988 Nicotinic acid alkaloids 0.477 Pyridine alkaloids 0.479 Benzenoids 0.997 Benzene and substituted derivatives 0.956 Methoxybenzenes 0.981 Dimethoxybenzenes 0.961 Dimethoxybenzenes 0.961 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Pyridinecarboxylic acids and derivatives; Pyridinecarboxamides; Secondary carboxylic acid amides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 287.140 334 5.560 731124017640978613 731117652486789866 2636 +1 C27H28O14 [M + Na]+ C27H28NaO14+ Shikimates and Phenylpropanoids 0.889 Flavonoids 0.505 Flavones 0.828 Phenylpropanoids and polyketides 0.881 Isoflavonoids 0.499 Isoflav-2-enes 0.547 Isoflavones 0.558 Isoflavones 0.558 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Pyranones and derivatives; Isoflavones; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Isoflav-2-enes; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 599.138 334 5.560 731124305974214064 731117652444846822 2635 +1 C20H26N2O5 [M + H]+ C20H27N2O5+ Amino acids and Peptides 0.609 Small peptides 0.065 Dipeptides 0.116 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.997 Amino acids, peptides, and analogues 0.685 Amino acids and derivatives 0.684 Alpha amino acids and derivatives 0.608 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Organic carbonic acids and derivatives; Carboxylic acid amides; Ureas; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carboxylic acid imides; Secondary carboxylic acid amides; Carbonyl compounds; Ureides; N-acyl ureas; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Pyrrolidine-2-ones; Dicarboximides; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 375.192 334 5.561 731124044182534425 731117652524538606 2637 +1 C26H35NO11 [M + H]+ C26H36NO11+ Alkaloids 0.885 Lignans 0.334 Furofuranoid lignans 0.147 Lignans, neolignans and related compounds 0.489 Lignan glycosides 0.742 Lignan glycosides 0.742 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Lignan glycosides; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Fatty acyl glycosides of mono- and disaccharides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 538.229 334 5.563 731124324408180309 731117652562287346 2638 +1 C26H34N4O10S [M + H]+ C26H35N4O10S+ Amino acids and Peptides 0.217 Oligopeptides 0.385 Linear peptides 0.148 Organic acids and derivatives 0.993 Carboxylic acids and derivatives 0.987 Amino acids, peptides, and analogues 0.931 Peptides 0.684 Peptides 0.684 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Phenols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Thioethers; Carboxylic acids; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Alpha amino acids; Benzenoids; Amines; Primary amines; Sulfenyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Amino acids; Cysteine and derivatives; Glutamine and derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 595.208 334 5.563 731124083726432638 731117652600036086 2639 +3 C24H15N3O6 [M + H]+ C24H16N3O6+ Alkaloids 0.829 Tryptophan alkaloids 0.803 Pyrroloquinoline alkaloids 0.887 Benzenoids 0.975 Benzenoids 0.975 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Lactams; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 442.104 334 5.565 731124133772868062 731117652646173434 2640 +1 C12H12O4 [M + H]+ C12H13O4+ Shikimates and Phenylpropanoids 0.980 Coumarins 0.821 Simple coumarins 0.436 Phenylpropanoids and polyketides 0.840 Coumarins and derivatives 0.552 Coumarins and derivatives 0.552 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Coumarins and derivatives; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Pyranones and derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 221.081 334 5.565 731124121156401583 731117652688116478 2641 +1 C20H25NO3 [M + H]+ C20H26NO3+ Alkaloids 0.999 Tyrosine alkaloids 1.000 Isoquinoline alkaloids 0.832 Benzenoids 0.998 Phenanthrenes and derivatives 0.646 Phenanthrenes and derivatives 0.646 Organic compounds; Organoheterocyclic compounds; Phenanthrenes and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tertiary amines; Tetrahydroisoquinolines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 328.191 334 5.566 731124019998177472 731117652734253826 2642 +1 C27H30O14 [M + H]+ C27H31O14+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.998 Flavones 0.999 Phenylpropanoids and polyketides 0.998 Flavonoids 0.934 Flavonoid glycosides 0.952 Flavonoid C-glycosides 0.960 Flavonoid 8-C-glycosides 0.957 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Monosaccharides; Flavones; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid 8-C-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 579.172 334 5.567 731124202005805865 731117652776196870 2643 +1 C33H38O18 [M + H]+ C33H39O18+ Shikimates and Phenylpropanoids 0.975 Flavonoids 0.972 Flavones 0.974 Phenylpropanoids and polyketides 0.949 Flavonoids 0.884 Flavonoid glycosides 0.870 Flavonoid C-glycosides 0.866 Flavonoid C-glycosides 0.866 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Carboxylic acid derivatives; Flavonoid glycosides; Dialkyl ethers; Carboxylic acid esters; Disaccharides; Flavones; Acetals; Secondary alcohols; Flavonoid C-glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; O-methylated flavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 723.214 334 5.568 731124374781771479 731117652818139914 2644 +1 C22H34O11 [M + Na]+ C22H34NaO11+ Terpenoids 0.768 Apocarotenoids 0.909 Megastigmanes 0.639 Lipids and lipid-like molecules 0.997 Saccharolipids 0.986 Saccharolipids 0.986 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Prenol lipids; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Branched fatty acids; Hydroxy fatty acids; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyclic ketones; Methyl-branched fatty acids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 497.200 334 5.570 731124053003155748 731117652860082958 2645 +1 C24H19NO5 [M + K]+ C24H19KNO5+ Shikimates and Phenylpropanoids 0.882 Coumarins 0.693 Simple coumarins 0.569 Phenylpropanoids and polyketides 0.707 Coumarins and derivatives 0.824 Coumarins and derivatives 0.824 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Coumarins and derivatives; Ethers; Phenylpropanoids and polyketides; Organonitrogen compounds; Organooxygen compounds; Pyranones and derivatives; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 440.089 334 5.570 731124152081005175 731117652897831698 2646 +1 C25H40O12 [M + H]+ C25H41O12+ Terpenoids 0.997 Apocarotenoids 0.997 Megastigmanes 0.992 Lipids and lipid-like molecules 0.960 Prenol lipids 0.938 Sesquiterpenoids 0.907 Sesquiterpenoids 0.907 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Disaccharides; Sesquiterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyclic ketones; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 533.260 334 5.570 731124162155723439 731117652943969046 2647 +1 C21H26N2O3 [M + H]+ C21H27N2O3+ Amino acids and Peptides 0.906 Small peptides 0.673 Dipeptides 0.268 Organic acids and derivatives 0.993 Carboxylic acids and derivatives 0.989 Amino acids, peptides, and analogues 0.974 Amino acids and derivatives 0.973 Phenylalanine and derivatives 0.983 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenethylamines; Amphetamines and derivatives; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Phenylpropanoic acids; Aralkylamines; Organic oxides; Hydrocarbon derivatives; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 355.202 334 5.571 731124631808722136 731117653040438046 2649 +1 C16H12N2O3 [M + H]+ C16H13N2O3+ Alkaloids 0.815 Anthranilic acid alkaloids 0.519 Phenoxazine alkaloids 0.403 Benzenoids 0.965 Phenols 0.794 1-hydroxy-2-unsubstituted benzenoids 0.804 1-hydroxy-2-unsubstituted benzenoids 0.804 Organic compounds; Organoheterocyclic compounds; Phenols; Organonitrogen compounds; Organooxygen compounds; Azoles; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 281.093 334 5.572 731124168749169360 731117653086575394 2650 +1 C16H12N2O5 [M + H]+ C16H13N2O5+ Alkaloids 0.830 Anthranilic acid alkaloids 0.724 Simple coumarins 0.194 Benzenoids 0.996 Benzene and substituted derivatives 0.718 Benzoic acids and derivatives 0.553 Benzoic acids 0.642 Benzoic acids 0.642 Organic compounds; Organoheterocyclic compounds; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Benzene and substituted derivatives; Benzenoids; Benzoic acids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 313.083 335 5.576 731124642604860697 731117653136907046 2651 +1 C27H30O14 [M + Na]+ C27H30NaO14+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.997 Flavones 0.999 Phenylpropanoids and polyketides 0.995 Flavonoids 0.932 Flavonoid glycosides 0.954 Flavonoid C-glycosides 0.957 Flavonoid 8-C-glycosides 0.965 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Monosaccharides; Flavones; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid 8-C-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 601.154 335 5.577 731124064692681042 731117653178850090 2652 +1 C28H32O15 [M + H]+ C28H33O15+ Shikimates and Phenylpropanoids 0.999 Flavonoids 0.994 Flavones 0.996 Phenylpropanoids and polyketides 0.997 Flavonoids 0.918 Flavonoid glycosides 0.928 Flavonoid C-glycosides 0.954 Flavonoid 8-C-glycosides 0.794 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Monosaccharides; Flavones; Acetals; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid 8-C-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 609.182 335 5.578 731124149858024033 731117653220793134 2653 +1 C16H12N2O6 [M + H]+ C16H13N2O6+ Alkaloids 0.864 Anthranilic acid alkaloids 0.387 Phenoxazine alkaloids 0.071 Organic acids and derivatives 0.996 Carboxylic acids and derivatives 0.983 Amino acids, peptides, and analogues 0.606 Amino acids and derivatives 0.605 Alpha amino acids and derivatives 0.571 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Pyridinecarboxylic acids and derivatives; Carbonyl compounds; Pyridinecarboxylic acids; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 329.078 335 5.579 731124169097296602 731117653304679222 2655 +1 C24H29NO13 [M + Na]+ C24H29NNaO13+ Shikimates and Phenylpropanoids 0.909 Isoflavonoids 0.845 Pterocarpan 0.817 Phenylpropanoids and polyketides 0.623 Isoflavonoids 0.857 Isoflavans 0.893 Isoflavanols 0.936 Isoflavanols 0.936 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; 1,3-dicarbonyl compounds; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzofurans; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid salts; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Pterocarpans; Isoflavans; Acetals; Secondary alcohols; Isoflavanols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Isoflavonoids; Furanoisoflavonoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Coumarans; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 562.154 335 5.583 731124025421412555 731117653346622266 2656 +1 C26H35NO12 [M + H]+ C26H36NO12+ Alkaloids 0.773 Coumarins 0.569 Simple coumarins 0.376 Lipids and lipid-like molecules 0.986 Saccharolipids 0.996 Saccharolipids 0.996 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alkyl aryl ethers; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Phenol ethers; Benzenoids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 554.224 335 5.585 731124032685947105 731117653384371006 2657 +1 C28H37NO14 [M + H]+ C28H38NO14+ Carbohydrates 0.406 Tyrosine alkaloids 0.404 Terpenoid tetrahydroisoquinoline alkaloids 0.736 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.882 Glycosyl compounds 0.835 O-glycosyl compounds 0.720 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Benzoic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Phenol ethers; Methoxybenzoic acids and derivatives; Benzenoids; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 612.230 335 5.586 731124035441604844 731117653422119746 2658 +1 C20H29N3O3 [M + H]+ C20H30N3O3+ Amino acids and Peptides 0.956 Small peptides 0.515 Dipeptides 0.426 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.995 Amino acids, peptides, and analogues 0.985 Amino acids and derivatives 0.984 N-acyl-alpha amino acids and derivatives 0.643 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrroles; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Dialkylamines; Substituted pyrroles; Alpha amino acid amides; Benzenoids; Amines; Secondary amines; Indoles; Fatty Acyls; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; 3-alkylindoles; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 360.229 335 5.587 731124039812069646 731117653464062790 2659 +1 C19H33NO11 [M + H]+ C19H34NO11+ Amino acids and Peptides 0.985 Amino acid glycosides 0.998 Cyanogenic glycosides 0.999 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.995 Glycosyl compounds 0.940 Cyanogenic glycosides 0.934 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Fatty Acyls; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 452.213 335 5.590 731124054794123567 731117653501811530 2660 +1 C22H22O12 [M + H]+ C22H23O12+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.998 Flavonols 0.959 Phenylpropanoids and polyketides 0.999 Flavonoids 0.994 Flavonoid glycosides 0.986 Flavonoid O-glycosides 0.983 Flavonoid-3-O-glycosides 0.844 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Chromones; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Hexoses; Monosaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; O-methylated flavonoids; 3'-O-methylated flavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid-3-O-glycosides; Vinylogous acids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 479.119 335 5.590 731124055016421691 731117653543754574 2661 +1 C24H29NO13 [M + H]+ C24H30NO13+ Alkaloids 0.480 Tyrosine alkaloids 0.432 Cyanogenic glycosides 0.104 Phenylpropanoids and polyketides 0.273 Tannins 0.503 Hydrolyzable tannins 0.525 Hydrolyzable tannins 0.525 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Tannins; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Hydrolyzable tannins; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 540.172 335 5.591 731124056778029382 731117653581503314 2662 +2 C36H37N3O8 [M + H]+ C36H38N3O8+ Amino acids and Peptides 0.659 Oligopeptides 0.884 Depsipeptides 0.240 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.998 Amino acids, peptides, and analogues 0.990 Peptides 0.761 Peptides 0.761 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenols; Lactams; Phenethylamines; Amphetamines and derivatives; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; N-acyl-alpha amino acids; Benzenoids; Phenylpropanoic acids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Tyrosine and derivatives; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 640.262 336 5.597 731124487713407473 731117653619252054 2663 +1 C20H20O5 [M + H]+ C20H21O5+ Shikimates and Phenylpropanoids 0.999 Lignans 0.703 Dibenzylbutane lignans 0.437 Lignans, neolignans and related compounds 0.577 Lignans, neolignans and related compounds 0.577 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 341.139 336 5.598 731124068694047068 731117653661195098 2664 +1 C25H24O13 [M + H]+ C25H25O13+ Shikimates and Phenylpropanoids 0.993 Isoflavonoids 0.835 Isoflavones 0.656 Phenylpropanoids and polyketides 0.965 Isoflavonoids 0.900 Isoflav-2-enes 0.599 Isoflavones 0.605 Isoflavones 0.605 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; 1,3-dicarbonyl compounds; Phenols; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Pyranones and derivatives; Isoflavones; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Isoflavans; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Isoflavonoids; Isoflav-2-enes; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 533.130 336 5.601 731124189506779934 731117653698943838 2665 +1 C20H35NO10 [M + H]+ C20H36NO10+ Amino acids and Peptides 0.922 Amino acid glycosides 0.975 Cyanogenic glycosides 0.989 Organic oxygen compounds 1.000 Organooxygen compounds 0.997 Carbohydrates and carbohydrate conjugates 0.940 Glycosyl compounds 0.794 Cyanogenic glycosides 0.512 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 450.234 336 5.605 731124237586086948 731117653740886882 2666 +1 C32H45N3O10 [M + K]+ C32H45KN3O10+ Alkaloids 0.752 Tyrosine alkaloids 0.467 Isoquinoline alkaloids 0.273 Benzenoids 0.968 Phenol ethers 0.752 Anisoles 0.807 Anisoles 0.807 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Dialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Secondary amines; Aralkylamines; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 670.272 336 5.606 731124134674643430 731117653778635622 2667 +2 C22H22N6O3 [M + H]+ C22H23N6O3+ Alkaloids 0.429 Small peptides 0.243 Aminoacids 0.062 Organic acids and derivatives 0.912 Carboxylic acids and derivatives 0.798 Amino acids, peptides, and analogues 0.551 Amino acids and derivatives 0.549 Amino acids and derivatives 0.549 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Organic carbonic acids and derivatives; Azoles; Carboxylic acid amides; Ureas; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 419.182 336 5.607 731124238064237629 731117653820578666 2668 +1 C35H44N2O8 [M + K]+ C35H44KN2O8+ Amino acids and Peptides 0.396 Macrolides 0.735 Cytochalasan alkaloids 0.046 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.989 Carboxylic acid derivatives 0.977 Carboxylic acid amides 0.634 Secondary carboxylic acid amides 0.575 Organic compounds; Organoheterocyclic compounds; Lactones; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 659.273 337 5.611 731124212135050120 731117653875104622 2669 +1 C19H20O5 [M + H]+ C19H21O5+ Shikimates and Phenylpropanoids 0.995 Flavonoids 0.805 Chalcones 0.411 Organoheterocyclic compounds 0.528 Benzopyrans 0.639 1-benzopyrans 0.628 1-benzopyrans 0.628 Organic compounds; Organoheterocyclic compounds; Ketones; Benzopyrans; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 329.139 337 5.613 731124250982694064 731117653921241970 2670 +1 C19H20O5 [M + H3N + H]+ C19H24NO5+ Shikimates and Phenylpropanoids 0.997 Flavonoids 0.707 Chalcones 0.330 Phenylpropanoids and polyketides 0.904 Linear 1,3-diarylpropanoids 0.429 Cinnamylphenols 0.506 Cinnamylphenols 0.506 Organic compounds; Styrenes; Ketones; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamylphenols; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 346.165 337 5.614 731124220955671482 731117653975767926 2671 +1 C24H43NO11 [M + H]+ C24H44NO11+ Amino acids and Peptides 0.483 Linear polyketides 0.263 Open-chain polyketides 0.336 Organic oxygen compounds 0.999 Organooxygen compounds 0.998 Carbohydrates and carbohydrate conjugates 0.815 Glycosyl compounds 0.702 O-glycosyl compounds 0.640 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Monocarboxylic acids and derivatives; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 522.292 337 5.616 731124202551065407 731117654021905274 2672 +1 C30H35N5O9 [M + H]+ C30H36N5O9+ Amino acids and Peptides 1.000 Oligopeptides 0.889 Tripeptides 0.879 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.999 Peptides 0.998 Oligopeptides 0.991 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenols; Phenethylamines; Amphetamines and derivatives; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Dicarboxylic acids and derivatives; Amino acids and derivatives; Peptides; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Pyrrolidinecarboxamides; Benzene and substituted derivatives; Alpha amino acid amides; N-acyl-alpha amino acids; Benzenoids; Amines; Primary amines; N-acylpyrrolidines; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Amino acids; Tyrosine and derivatives; Phenylalanine and derivatives; Proline and derivatives; Glutamic acid and derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Oligopeptides; Chemical entities 610.252 337 5.618 731124289717091694 731117654063848318 2673 +1 C21H27NO9 [M + H]+ C21H28NO9+ Amino acids and Peptides 0.512 Amino acid glycosides 0.830 Cyanogenic glycosides 0.855 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.993 Monosaccharides 0.951 Hexoses 0.828 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 438.177 337 5.618 731124124016916922 731117654101597058 2674 +1 C22H37NO11 [M + H]+ C22H38NO11+ Amino acids and Peptides 0.976 Amino acid glycosides 0.988 Cyanogenic glycosides 0.992 Lipids and lipid-like molecules 0.930 Saccharolipids 0.879 Saccharolipids 0.879 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty acid esters; Hydroxy fatty acids; Nitriles; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Heterocyclic fatty acids; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 492.245 337 5.620 731124132132895184 731117654139345798 2675 +1 C22H39NO12 [M + H]+ C22H40NO12+ Amino acids and Peptides 0.822 Amino acid glycosides 0.906 Cyanogenic glycosides 0.947 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.985 Glycosyl compounds 0.888 Cyanogenic glycosides 0.500 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Heterocyclic fatty acids; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 510.255 337 5.623 731124138709563912 731117654181288842 2676 +1 C28H36O13 [M + Na]+ C28H36NaO13+ Shikimates and Phenylpropanoids 0.998 Lignans 0.993 Furofuranoid lignans 0.945 Lignans, neolignans and related compounds 0.965 Lignan glycosides 0.983 Lignan glycosides 0.983 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Primary alcohols; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Hexoses; Lignan glycosides; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Furofurans; Furofuran lignans; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Furanoid lignans; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; Phenoxy compounds; Chemical entities 603.206 337 5.624 731124208066575206 731117654219037582 2677 +1 C28H39NO13 [M + H]+ C28H40NO13+ Shikimates and Phenylpropanoids 0.994 Lignans 0.998 Furofuranoid lignans 0.979 Lignans, neolignans and related compounds 0.987 Lignan glycosides 0.991 Lignan glycosides 0.991 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Primary alcohols; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Hexoses; Lignan glycosides; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Furofurans; Furofuran lignans; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; Phenoxy compounds; Chemical entities 598.251 338 5.625 731124312299224565 731117654260980626 2678 +1 C22H24O7 [M + H]+ C22H25O7+ Shikimates and Phenylpropanoids 0.997 Lignans 0.996 Furofuranoid lignans 0.901 Lignans, neolignans and related compounds 0.959 Furanoid lignans 0.978 Furofuran lignans 0.939 Furofuran lignans 0.939 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Furofurans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 401.160 338 5.625 731124234725571596 731117654302923670 2679 +1 C12H11NO3 [M + H]+ C12H12NO3+ Alkaloids 0.933 Lysine alkaloids 0.385 Simple coumarins 0.224 Organoheterocyclic compounds 0.991 Benzodioxoles 0.797 Benzodioxoles 0.797 Organic compounds; Organoheterocyclic compounds; Ethers; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Acetals; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 218.082 338 5.626 731124140282427923 731117654340672410 2680 +1 C14H17NO2 [M + H]+ C14H18NO2+ Alkaloids 0.822 Lysine alkaloids 0.925 Piperidine alkaloids 0.959 Phenylpropanoids and polyketides 0.718 Cinnamic acids and derivatives 0.934 Hydroxycinnamic acids and derivatives 0.634 Hydroxycinnamic acids and derivatives 0.634 Organic compounds; Organoheterocyclic compounds; Styrenes; Phenols; Piperidines; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 232.134 338 5.627 731124140685081118 731117654378421150 2681 +1 C20H27NO7 [M + H]+ C20H28NO7+ Alkaloids 0.528 Amino acid glycosides 0.627 Cyanogenic glycosides 0.601 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.985 Monosaccharides 0.976 Hexoses 0.896 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 394.187 338 5.627 731124142018869812 731117654453918626 2682 +1 C12H14O4 [M + H]+ C12H15O4+ Shikimates and Phenylpropanoids 0.802 Phenylpropanoids (C6-C3) 0.990 Cinnamic acids and derivatives 0.979 Phenylpropanoids and polyketides 0.835 Cinnamic acids and derivatives 0.624 Cinnamic acids and derivatives 0.624 Organic compounds; Cinnamaldehydes; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Cinnamic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 223.097 338 5.628 731124143663036992 731117654491667366 2684 +1 C23H27NO12 [M + H]+ C23H28NO12+ Shikimates and Phenylpropanoids 0.555 Amino acid glycosides 0.890 Cyanogenic glycosides 0.912 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.988 Monosaccharides 0.924 Hexoses 0.560 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 510.161 338 5.629 731124316204121627 731117654529416106 2685 +1 C22H30N4O4 [M + H]+ C22H31N4O4+ Amino acids and Peptides 0.998 Small peptides 0.936 Tripeptides 0.513 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.996 Peptides 0.968 Oligopeptides 0.585 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenethylamines; Amphetamines and derivatives; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; N-acyl-alpha amino acids; Benzenoids; Phenylpropanoic acids; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Dipeptides; Oligopeptides; Chemical entities 415.235 338 5.631 731124147786037846 731117654567164846 2686 +1 C18H28N2O6 [M + H]+ C18H29N2O6+ Alkaloids 0.270 Ornithine alkaloids 0.032 Dipeptides 0.022 Benzenoids 0.983 Phenol ethers 0.988 Anisoles 0.978 Anisoles 0.978 Organic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Fatty Acyls; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 369.203 338 5.632 731124322906619466 731117654604913586 2687 +1 C13H15NO4S [M + Na]+ C13H15NNaO4S+ Alkaloids 0.686 Tyrosine alkaloids 0.035 Quinoline alkaloids 0.039 Benzenoids 0.984 Benzene and substituted derivatives 0.729 Benzenesulfonyl compounds 0.515 Benzenesulfonyl compounds 0.515 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Sulfonyls; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Benzenesulfonyl compounds; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 304.062 338 5.633 731124325188320864 731117654642662326 2688 +1 C24H40O11 [M + H]+ C24H41O11+ Terpenoids 0.990 Apocarotenoids 0.990 Megastigmanes 0.996 Lipids and lipid-like molecules 0.938 Fatty Acyls 0.553 Fatty acyl glycosides 0.519 Alkyl glycosides 0.552 Alkyl glycosides 0.552 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Aldehydes; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Disaccharides; Sesquiterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Polyols; Cyclic ketones; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 505.265 338 5.634 731124151124703852 731117654684605370 2689 +1 C13H15NO4S [M + H]+ C13H16NO4S+ Amino acids and Peptides 0.180 Phenylpropanoids (C6-C3) 0.868 Cinnamic acid amides 0.171 Phenylpropanoids and polyketides 0.372 Cinnamic acids and derivatives 0.706 Cinnamic acids and derivatives 0.706 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organosulfonic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Cinnamic acids and derivatives; Carboxylic acid derivatives; Sulfonyls; Organosulfonamides; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aminosulfonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 282.080 338 5.635 731124290962799993 731117654722354110 2690 +2 C40H44N4O9 [M + H]+ C40H45N4O9+ Amino acids and Peptides 0.979 Oligopeptides 0.994 Cyclic peptides 0.242 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.997 Peptides 0.920 Oligopeptides 0.839 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenols; Phenethylamines; Amphetamines and derivatives; Pyrrolidines; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Pyrrolidinecarboxamides; Benzene and substituted derivatives; Alpha amino acid amides; N-acyl-alpha amino acids; Benzenoids; N-acylpyrrolidines; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Valine and derivatives; Tyrosine and derivatives; Phenylalanine and derivatives; Proline and derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Oligopeptides; Chemical entities 725.315 338 5.641 731124202152606515 731117654802045894 2692 +1 C27H34O12 [M - H2O + H]+ C27H33O11+ Shikimates and Phenylpropanoids 0.994 Lignans 0.990 Furofuranoid lignans 0.822 Lignans, neolignans and related compounds 0.963 Lignan glycosides 0.962 Lignan glycosides 0.962 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Lignans, neolignans and related compounds; Hexoses; Lignan glycosides; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; 2-arylbenzofuran flavonoids; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Furanoid lignans; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; Phenoxy compounds; Chemical entities 533.203 338 5.641 731124206325939031 731117654760102850 2691 +2 C27H34O12 [M + H3N + H]+ C27H38NO12+ Shikimates and Phenylpropanoids 0.973 Lignans 0.955 Furofuranoid lignans 0.686 Lignans, neolignans and related compounds 0.920 Lignan glycosides 0.948 Lignan glycosides 0.948 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Styrenes; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Primary alcohols; Organooxygen compounds; Lignans, neolignans and related compounds; Hexoses; Lignan glycosides; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; 2-arylbenzofuran flavonoids; Furanoid lignans; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 568.240 338 5.641 731124215394024340 731117654839794634 2693 +1 C25H24O14 [M + H]+ C25H25O14+ Shikimates and Phenylpropanoids 0.990 Flavonoids 0.802 Flavones 0.909 Phenylpropanoids and polyketides 0.957 Flavonoids 0.633 Flavonoid glycosides 0.549 Flavonoid glycosides 0.549 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Chromones; Sugar acids and derivatives; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Flavonoids; Glucuronides; Hydroxy acids and derivatives; Pyranones and derivatives; Carboxylic acid derivatives; Flavonoid glycosides; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Flavones; Acetals; Secondary alcohols; Beta hydroxy acids and derivatives; Carbonyl compounds; Oxanes; Glucuronic acid derivatives; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Isoflavonoids; O-methylated flavonoids; O-glucuronides; Hydroxyflavonoids; 5-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 549.125 339 5.646 731124401298161576 731117654923680722 2695 +2 C24H21N5O5 [M + H]+ C24H22N5O5+ Shikimates and Phenylpropanoids 0.583 Pseudoalkaloids (transamidation) 0.176 Simple coumarins 0.055 Benzenoids 0.997 Phenols 0.752 Methoxyphenols 0.702 Methoxyphenols 0.702 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 460.161 339 5.647 731124369354342092 731117654965623766 2696 +1 C25H38O12 [M + H]+ C25H39O12+ Terpenoids 0.983 Apocarotenoids 0.994 Megastigmanes 0.959 Lipids and lipid-like molecules 0.995 Prenol lipids 0.960 Sesquiterpenoids 0.826 Abscisic acids and derivatives 0.515 Abscisic acids and derivatives 0.515 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Prenol lipids; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Acryloyl compounds; Primary alcohols; Organooxygen compounds; Fatty acid esters; Branched fatty acids; Hydroxy fatty acids; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Enones; Monosaccharides; Sesquiterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Abscisic acids and derivatives; Polyols; Cyclic ketones; Methyl-branched fatty acids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 531.245 339 5.647 731124215557602211 731117655045315550 2698 +1 C31H35NO14 [M + H]+ C31H36NO14+ Terpenoids 0.709 Monoterpenoids 0.769 Terpenoid tetrahydroisoquinoline alkaloids 0.247 Lipids and lipid-like molecules 0.985 Prenol lipids 0.890 Terpene glycosides 0.799 Terpene glycosides 0.799 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Styrenes; Aromatic monoterpenoids; Coumaric acids and derivatives; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Prenol lipids; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Amino acids and derivatives; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Monosaccharides; Monoterpenoids; Bicyclic monoterpenoids; Iridoids and derivatives; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methyl esters; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Vinylogous esters; Fatty Acyls; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 646.214 339 5.648 731124223057017802 731117655083064290 2699 +4 C24H36N6O6 [M + K]+ C24H36KN6O6+ Amino acids and Peptides 0.999 Oligopeptides 0.985 Cyclic peptides 0.731 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.997 Amino acids, peptides, and analogues 0.982 Peptides 0.947 Oligopeptides 0.864 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Phenethylamines; Amphetamines and derivatives; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Primary carboxylic acid amides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Benzenoids; Amines; Primary amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Oligopeptides; Chemical entities 543.233 339 5.649 731124306360090047 731117655120813030 2700 +1 C16H19NO5 [M + H]+ C16H20NO5+ Amino acids and Peptides 0.913 Phenylpropanoids (C6-C3) 0.994 Cinnamic acid amides 0.960 Phenylpropanoids and polyketides 0.992 Cinnamic acids and derivatives 0.987 Cinnamic acids and derivatives 0.987 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid imides; N-substituted carboxylic acid imides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dicarboximides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 306.134 339 5.651 731124378829274881 731117655162756074 2701 +1 C19H32O8 [M + Na]+ C19H32NaO8+ Terpenoids 0.995 Apocarotenoids 0.968 Megastigmanes 0.967 Lipids and lipid-like molecules 0.816 Prenol lipids 0.796 Terpene glycosides 0.514 Terpene glycosides 0.514 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Cyclic alcohols and derivatives; Hexoses; Monosaccharides; Sesquiterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyclic ketones; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 411.200 339 5.651 731124386265775917 731117655200504814 2702 +1 C24H40O11 [M + Na]+ C24H40NaO11+ Terpenoids 0.991 Apocarotenoids 0.992 Megastigmanes 0.998 Lipids and lipid-like molecules 0.928 Fatty Acyls 0.556 Fatty acyl glycosides 0.523 Alkyl glycosides 0.527 Alkyl glycosides 0.527 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Disaccharides; Sesquiterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Polyols; Cyclic ketones; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 527.247 339 5.653 731124174549891825 731117655238253554 2703 +1 C27H35NO14 [M + H]+ C27H36NO14+ Alkaloids 0.908 Tyrosine alkaloids 0.454 Simple coumarins 0.114 Lipids and lipid-like molecules 0.868 Saccharolipids 0.940 Saccharolipids 0.940 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Phenol ethers; Benzenoids; Fatty Acyls; Saccharolipids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 598.214 339 5.653 731124177901140744 731117655313751030 2704 +1 C19H33NO10 [M + H]+ C19H34NO10+ Amino acids and Peptides 0.996 Amino acid glycosides 1.000 Cyanogenic glycosides 1.000 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.988 Glycosyl compounds 0.964 Cyanogenic glycosides 0.875 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 436.219 339 5.655 731124185585105683 731117655364082682 2706 +2 C21H20N6O2 [M + H]+ C21H21N6O2+ Alkaloids 0.777 Tryptophan alkaloids 0.062 Isoquinoline alkaloids 0.018 Benzenoids 0.924 Benzenoids 0.924 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid derivatives; Carbonyl compounds; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 389.172 339 5.656 731124309698756062 731117655401831422 2707 +1 C15H20O3 [M + H]+ C15H21O3+ Terpenoids 0.997 Sesquiterpenoids 0.986 Guaiane sesquiterpenoids 0.269 Lipids and lipid-like molecules 0.893 Prenol lipids 0.906 Terpene lactones 0.767 Sesquiterpene lactones 0.656 Sesquiterpene lactones 0.656 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Gamma butyrolactones; Terpene lactones; Sesquiterpene lactones; Sesquiterpenoids; Carbonyl compounds; Tetrahydrofurans; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 249.149 339 5.656 731124312504745476 731117655452163074 2708 +1 C22H22N2O7 [M + H]+ C22H23N2O7+ Alkaloids 0.244 Ornithine alkaloids 0.210 Pyrrolidine alkaloids 0.315 Benzenoids 0.995 Phenol ethers 0.971 Anisoles 0.967 Anisoles 0.967 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Lactams; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Pyrrolidine-2-ones; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 427.151 339 5.657 731124208284679036 731117655494106118 2709 +1 C26H47NO11 [M + H]+ C26H48NO11+ Polyketides 0.713 Macrolides 0.861 Erythromycins 0.763 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.756 Glycosyl compounds 0.713 O-glycosyl compounds 0.719 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 550.323 340 5.661 731124317730848295 731117655536049162 2710 +1 C12H12O4 [M + H]+ C12H13O4+ Shikimates and Phenylpropanoids 0.782 Phenylpropanoids (C6-C3) 0.902 Cinnamic acids and derivatives 0.808 Phenylpropanoids and polyketides 0.829 Cinnamic acids and derivatives 0.567 Cinnamic acids and derivatives 0.567 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Cinnamic acids and derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 221.081 340 5.662 731124393303818079 731117655573797902 2711 +1 C28H30O14 [M + H]+ C28H31O14+ Shikimates and Phenylpropanoids 0.972 Flavonoids 0.950 Flavones 0.962 Phenylpropanoids and polyketides 0.964 Flavonoids 0.822 Flavonoid glycosides 0.803 Flavonoid C-glycosides 0.814 Flavonoid C-glycosides 0.814 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Carboxylic acid derivatives; Flavonoid glycosides; Carboxylic acid esters; Monosaccharides; Flavones; Acetals; Secondary alcohols; Flavonoid C-glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; O-methylated flavonoids; 7-O-methylated flavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 591.172 340 5.664 731124416452182057 731117655611546642 2712 +1 C19H32O7 [M + H]+ C19H33O7+ Terpenoids 0.993 Apocarotenoids 0.938 Megastigmanes 0.847 Lipids and lipid-like molecules 0.957 Fatty Acyls 0.638 Fatty acyl glycosides 0.703 Alkyl glycosides 0.696 Alkyl glycosides 0.696 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Aldehydes; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Sesquiterpenoids; Acetals; Secondary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Polyols; Cyclic ketones; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 373.223 340 5.665 731124302258060698 731117655653489686 2713 +1 C22H26N2O4 [M + H]+ C22H27N2O4+ Amino acids and Peptides 0.852 Phenylpropanoids (C6-C3) 0.947 Cinnamic acid amides 0.964 Phenylpropanoids and polyketides 0.992 Cinnamic acids and derivatives 0.993 Cinnamic acid amides 0.944 Cinnamic acid amides 0.944 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 383.197 340 5.666 731124418964570175 731117655691238426 2714 +1 C21H19N5O5S [M + Na]+ C21H19N5NaO5S+ Alkaloids 0.380 Coumarins 0.052 Imidazole alkaloids 0.041 Benzenoids 0.978 Phenol ethers 0.700 Anisoles 0.667 Anisoles 0.667 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Triazoles; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Azoles; Thioethers; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Sulfenyl compounds; Alkylarylthioethers; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Aryl thioethers; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 476.099 340 5.666 731124215712791471 731117655804484646 2717 +1 C14H15NO3 [M + H]+ C14H16NO3+ Amino acids and Peptides 0.716 Phenylpropanoids (C6-C3) 0.991 Cinnamic acid amides 0.983 Phenylpropanoids and polyketides 0.957 Cinnamic acids and derivatives 0.961 Hydroxycinnamic acids and derivatives 0.805 Hydroxycinnamic acids and derivatives 0.805 Organic compounds; Styrenes; Phenols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 246.113 340 5.666 731124420365467733 731117655728987166 2715 +2 C23H20ClN3O5 [M + H]+ C23H21ClN3O5+ Alkaloids 0.498 Anthranilic acid alkaloids 0.295 Acridone alkaloids 0.057 Benzenoids 0.999 Benzene and substituted derivatives 0.896 Halobenzenes 0.755 Chlorobenzenes 0.705 Chlorobenzenes 0.705 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Lactams; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Aryl chlorides; Carboxylic acid derivatives; Chlorobenzenes; Organochlorides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 454.117 340 5.666 731124421829279842 731117655770930210 2716 +1 C31H27NO9 [M + H]+ C31H28NO9+ Alkaloids 0.979 Tryptophan alkaloids 0.890 Carbazole alkaloids 0.544 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.900 Glycosyl compounds 0.780 O-glycosyl compounds 0.644 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrroles; Alcohols and polyols; Indoles and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Indoles; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 558.177 340 5.667 731125105807019720 731117655850621994 2718 +2 C26H28N6O4 [M + H]+ C26H29N6O4+ Alkaloids 0.355 Tryptophan alkaloids 0.401 Cinnamic acid amides 0.138 Phenylpropanoids and polyketides 0.738 Cinnamic acids and derivatives 0.828 Cinnamic acids and derivatives 0.828 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 489.224 340 5.667 731124226190162902 731117655892565038 2719 +1 C26H41NO12 [M + H]+ C26H42NO12+ Terpenoids 0.330 Macrolides 0.427 Labdane diterpenoids 0.096 Organic acids and derivatives 0.981 Carboxylic acids and derivatives 0.972 Amino acids, peptides, and analogues 0.688 Amino acids and derivatives 0.689 Alpha amino acids and derivatives 0.505 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Lactones; Alpha amino acids and derivatives; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 560.271 340 5.668 731124234339695617 731117655938702386 2720 +1 C16H26O8S [M - H2O + H]+ C16H25O7S+ Polyketides 0.695 Macrolides 0.960 Macrolide lactones 0.887 Organic acids and derivatives 0.994 Hydroxy acids and derivatives 0.527 Alpha hydroxy acids and derivatives 0.597 Alpha hydroxy acids and derivatives 0.597 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Hydroxy acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Alpha hydroxy acids and derivatives; Carbonyl compounds; Sulfenyl compounds; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 361.132 340 5.669 731124230174751722 731117655980645430 2721 +1 C13H15NO3 [M + H]+ C13H16NO3+ Alkaloids 0.603 Phenylpropanoids (C6-C3) 0.849 Cinnamic acid amides 0.820 Phenylpropanoids and polyketides 0.959 Cinnamic acids and derivatives 0.984 Hydroxycinnamic acids and derivatives 0.938 Hydroxycinnamic acids and derivatives 0.938 Organic compounds; Styrenes; Phenols; Catechols; Pyrrolidines; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Benzenediols; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 234.113 340 5.670 731124232003468278 731117656018394170 2722 +2 C12H26O13 [M + Na]+ C12H26NaO13+ Fatty acids 0.993 Fatty acyls 0.904 Fatty alcohols 0.889 Organic oxygen compounds 0.998 Organooxygen compounds 0.995 Carbohydrates and carbohydrate conjugates 0.883 Sugar alcohols 0.854 Sugar alcohols 0.854 Organic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Secondary alcohols; Sugar alcohols; Polyols; Fatty Acyls; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 401.125 340 5.672 731124240052337751 731117656056142910 2723 +1 C12H18O9 [M + H]+ C12H19O9+ Carbohydrates 0.698 Saccharides 0.786 Disaccharides 0.533 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.992 Monosaccharides 0.801 Hexoses 0.618 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Monocarboxylic acids and derivatives; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 307.103 340 5.673 731124241168022638 731117656098085954 2724 +1 C13H22O2 [M + H]+ C13H23O2+ Terpenoids 0.974 Sesquiterpenoids 0.647 Apocarotenoids(ε-) 0.112 Lipids and lipid-like molecules 0.627 Prenol lipids 0.525 Prenol lipids 0.525 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organooxygen compounds; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 211.170 340 5.674 731124422185795691 731117656140028998 2725 +1 C17H25NO9 [M + H]+ C17H26NO9+ Amino acids and Peptides 0.996 Amino acid glycosides 1.000 Cyanogenic glycosides 1.000 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.981 Glycosyl compounds 0.899 Cyanogenic glycosides 0.946 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 388.161 340 5.674 731124320226459186 731117656219720782 2727 +1 C27H39NO7 [M + H]+ C27H40NO7+ Alkaloids 0.586 Tyrosine alkaloids 0.484 Isoquinoline alkaloids 0.123 Organic acids and derivatives 0.912 Carboxylic acids and derivatives 0.902 Amino acids, peptides, and analogues 0.525 Amino acids and derivatives 0.526 Amino acids and derivatives 0.526 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Dialkyl ethers; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 490.280 340 5.674 731124320771718718 731117656181972042 2726 +1 C41H51N5O10 [M + Na]+ C41H51N5NaO10+ Amino acids and Peptides 0.971 Oligopeptides 0.989 Cyclic peptides 0.942 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.998 Amino acids, peptides, and analogues 0.980 Peptides 0.797 Oligopeptides 0.820 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Macrolactams; Alkyl aryl ethers; Phenols; Lactams; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Cyclic peptides; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Oligopeptides; Chemical entities 796.351 341 5.678 731124683960698278 731117656303606870 2729 +1 C20H26O12 [M + Na]+ C20H26NaO12+ Shikimates and Phenylpropanoids 0.947 Coumarins 0.124 Cinnamic acids and derivatives 0.165 Lipids and lipid-like molecules 0.988 Saccharolipids 0.992 Saccharolipids 0.992 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; Phenoxy compounds; Chemical entities 481.132 341 5.678 731124240639540323 731117656341355610 2730 +1 C20H29NO12 [M + H]+ C20H30NO12+ Amino acids and Peptides 0.999 Amino acid glycosides 1.000 Cyanogenic glycosides 1.000 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.998 Glycosyl compounds 0.983 Cyanogenic glycosides 0.987 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Cyanogenic glycosides; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 476.177 341 5.679 731124251523759289 731117656383298654 2731 +1 C19H31NO10 [M + H]+ C19H32NO10+ Amino acids and Peptides 0.975 Amino acid glycosides 0.997 Cyanogenic glycosides 0.998 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.987 Glycosyl compounds 0.887 Cyanogenic glycosides 0.853 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Nitriles; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 434.203 341 5.681 731124257852964072 731117656500739178 2734 +1 C19H28O10 [M + H]+ C19H29O10+ Shikimates and Phenylpropanoids 0.718 Apocarotenoids 0.231 Secoiridoid monoterpenoids 0.292 Lipids and lipid-like molecules 0.754 Saccharolipids 0.702 Saccharolipids 0.702 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Phenols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Monoterpenoids; Monocyclic monoterpenoids; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 417.176 341 5.681 731124260596038918 731117656542682222 2735 +1 C15H14N2O3 [M + H]+ C15H15N2O3+ Alkaloids 0.848 Nicotinic acid alkaloids 0.607 Pyridine alkaloids 0.605 Organoheterocyclic compounds 0.999 Pyridines and derivatives 0.997 Pyridinecarboxylic acids and derivatives 0.979 Pyridinecarboxamides 0.813 Nicotinamides 0.819 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Pyridinecarboxylic acids and derivatives; Pyridinecarboxamides; Secondary carboxylic acid amides; Nicotinamides; Benzene and substituted derivatives; Phenol ethers; Pyridinecarboxylic acids; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 271.108 341 5.683 731124242896075898 731117656580430962 2736 +1 C9H10ClN5O2 [M + H]+ C9H11ClN5O2+ Alkaloids 1.000 Nicotinic acid alkaloids 0.165 Pyridine alkaloids 0.164 Organoheterocyclic compounds 1.000 Pyridines and derivatives 0.997 Halopyridines 0.998 2-halopyridines 0.999 2-halopyridines 0.999 Organic compounds; Organoheterocyclic compounds; Imidazolines; Pyridines and derivatives; Organohalogen compounds; Organonitrogen compounds; Guanidines; Aryl chlorides; Organic nitro compounds; Organochlorides; Nitramines; Azolines; Aryl halides; Carboximidamides; Organic cations; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Propargyl-type 1,3-dipolar organic compounds; Organic salts; Organic oxides; Halopyridines; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; 2-halopyridines; Organopnictogen compounds; Organic oxygen compounds; Nitroguanidines; Organic nitrogen compounds; Chemical entities 256.060 341 5.685 731124239985228871 731117656622374006 2737 +1 C16H26O7 [M + Na]+ C16H26NaO7+ Terpenoids 0.812 Monoterpenoids 0.596 Fatty acyl glycosides of mono- and disaccharides 0.298 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.993 Monosaccharides 0.984 Hexoses 0.917 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Monocarboxylic acids and derivatives; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 353.158 341 5.685 731124243797851269 731117656660122746 2738 +1 C18H33NO7 [M + H]+ C18H34NO7+ Fatty acids 0.734 Linear polyketides 0.415 Open-chain polyketides 0.346 Organic oxygen compounds 0.999 Organooxygen compounds 0.997 Carbohydrates and carbohydrate conjugates 0.792 Monosaccharides 0.798 Monosaccharides 0.798 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Polyols; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 376.234 341 5.685 731124261787221263 731117656794340478 2739 +1 C16H26O7 [M + H3N + H]+ C16H30NO7+ Terpenoids 0.979 Apocarotenoids 0.926 Megastigmanes 0.777 Lipids and lipid-like molecules 0.883 Fatty Acyls 0.549 Fatty acyl glycosides 0.598 Alkyl glycosides 0.508 Alkyl glycosides 0.508 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Aldehydes; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Sesquiterpenoids; Acetals; Secondary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Polyols; Cyclic ketones; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 348.202 341 5.686 731124248109595805 731117656840477826 2740 +1 C19H29NO8 [M + H]+ C19H30NO8+ Carbohydrates 0.298 Ornithine alkaloids 0.252 Cyanogenic glycosides 0.090 Organic acids and derivatives 0.891 Carboxylic acids and derivatives 0.921 Amino acids, peptides, and analogues 0.582 Amino acids and derivatives 0.584 Amino acids and derivatives 0.584 Organic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Amino acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; 1,2-aminoalcohols; Polyols; Amines; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 400.198 341 5.687 731124266249960742 731117656878226566 2741 +1 C13H12FN3O2 [M + H]+ C13H13FN3O2+ Alkaloids 0.695 Anthranilic acid alkaloids 0.353 Benzodiazepine alkaloids 0.467 Benzenoids 0.878 Benzene and substituted derivatives 0.414 Halobenzenes 0.430 Fluorobenzenes 0.523 Fluorobenzenes 0.523 Organic compounds; Organoheterocyclic compounds; Lactams; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Organofluorides; Benzenoids; Amines; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 262.098 341 5.687 731124245844671633 731117656924363914 2742 +1 C26H32O11 [M - H2O + H]+ C26H31O10+ Shikimates and Phenylpropanoids 0.999 Lignans 0.989 Furofuranoid lignans 0.801 Lignans, neolignans and related compounds 0.967 Lignan glycosides 0.959 Lignan glycosides 0.959 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Styrenes; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Primary alcohols; Benzofurans; Organooxygen compounds; Lignans, neolignans and related compounds; Lignan glycosides; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; 2-arylbenzofuran flavonoids; Furanoid lignans; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Coumarans; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 503.192 341 5.691 731124265075555611 731117657008250002 2744 +1 C26H35NO11 [M + H]+ C26H36NO11+ Shikimates and Phenylpropanoids 0.825 Lignans 0.317 Isoquinoline alkaloids 0.099 Lignans, neolignans and related compounds 0.527 Lignan glycosides 0.774 Lignan glycosides 0.774 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Lignans, neolignans and related compounds; Hexoses; Lignan glycosides; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Fatty acyl glycosides of mono- and disaccharides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 538.229 341 5.692 731124273623547207 731117657050193046 2745 +1 C20H36N10O9 [M + H]+ C20H37N10O9+ Carbohydrates 0.988 Nucleosides 0.788 Aminoglycosides 0.562 Organic oxygen compounds 0.999 Organooxygen compounds 0.988 Carbohydrates and carbohydrate conjugates 0.924 Aminosaccharides 0.540 Aminoglycosides 0.616 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrimidines and pyrimidine derivatives; Alcohols and polyols; Ethers; Organonitrogen compounds; Aminoglycosides; Primary alcohols; Organooxygen compounds; Monosaccharides; Acetals; Secondary alcohols; Imidazopyrimidines; Oxanes; Glycosyl compounds; Glycosylamines; Substituted imidazoles; Amines; Primary amines; Aminosaccharides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 561.274 342 5.692 731124282360282455 731117657087941786 2746 +1 C20H20O4 [M + H]+ C20H21O4+ Shikimates and Phenylpropanoids 0.999 Diarylheptanoids 0.715 Linear diarylheptanoids 0.545 Benzenoids 0.999 Phenols 0.928 Methoxyphenols 0.893 Methoxyphenols 0.893 Organic compounds; Ketones; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 325.144 342 5.693 731124255890029789 731117657125690526 2747 +1 C37H38O19 [M + H]+ C37H39O19+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.998 Flavones 0.987 Phenylpropanoids and polyketides 1.000 Flavonoids 0.990 Flavonoid glycosides 0.990 Flavonoid O-glycosides 0.762 Flavonoid O-glycosides 0.762 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Pyrans; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Chromones; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Flavonoids; Cinnamic acids and derivatives; Pyranones and derivatives; Carboxylic acid derivatives; Flavonoid glycosides; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Disaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Flavonoid C-glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; O-methylated flavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Vinylogous acids; Fatty Acyls; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 787.209 342 5.694 731124384135069452 731117657167633570 2748 +1 C17H17NO2 [M + H]+ C17H18NO2+ Alkaloids 1.000 Tyrosine alkaloids 0.999 Isoquinoline alkaloids 0.894 Alkaloids and derivatives 0.943 Aporphines 0.978 Aporphines 0.978 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Phenanthrenes and derivatives; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Aporphines; Quinolines and derivatives; Benzoquinolines; Dialkylamines; Phenol ethers; Naphthols and derivatives; Benzenoids; Amines; Secondary amines; Tetrahydroisoquinolines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 268.134 342 5.694 731124387435986744 731117657205382310 2749 +1 C20H27NO7 [M + H]+ C20H28NO7+ Amino acids and Peptides 0.779 Amino acid glycosides 0.665 Cyanogenic glycosides 0.717 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.979 Monosaccharides 0.917 Hexoses 0.824 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Styrenes; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 394.187 342 5.696 731124258322726136 731117657247325354 2750 +1 C29H31NO7 [M + H]+ C29H32NO7+ Alkaloids 0.897 Tyrosine alkaloids 0.806 Isoquinoline alkaloids 0.749 Benzenoids 0.997 Benzene and substituted derivatives 0.948 Benzoyl derivatives 0.538 Benzoyl derivatives 0.538 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 506.218 342 5.700 731124340359118454 731117657368960182 2753 +1 C28H32O14 [M + H]+ C28H33O14+ Shikimates and Phenylpropanoids 1.000 Flavonoids 1.000 Flavones 0.999 Phenylpropanoids and polyketides 1.000 Flavonoids 0.996 Flavonoid glycosides 0.993 Flavonoid C-glycosides 0.987 Flavonoid 8-C-glycosides 0.741 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Disaccharides; Flavones; Acetals; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; O-methylated flavonoids; 4'-O-methylated flavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid 8-C-glycosides; Vinylogous acids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 593.187 342 5.701 731124352187055753 731117657410903226 2754 +1 C26H33NO13 [M + H]+ C26H34NO13+ Shikimates and Phenylpropanoids 0.831 Coumarins 0.653 Simple coumarins 0.285 Lipids and lipid-like molecules 0.521 Saccharolipids 0.512 Saccharolipids 0.512 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Saccharolipids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 568.203 342 5.702 731124359455784618 731117657448651966 2755 +1 C22H32O23 [M + Na]+ C22H32NaO23+ Shikimates and Phenylpropanoids 0.955 Saccharides 0.571 Polysaccharides 0.290 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.996 Sugar acids and derivatives 0.796 O-glucuronides 0.663 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Sugar acids and derivatives; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Glucuronides; Pyranones and derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glucuronic acid derivatives; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; O-glucuronides; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 687.125 342 5.702 731125524683774679 731117657486400706 2756 +1 C28H32O14 [M + Na]+ C28H32NaO14+ Shikimates and Phenylpropanoids 1.000 Flavonoids 1.000 Flavones 0.999 Phenylpropanoids and polyketides 1.000 Flavonoids 0.993 Flavonoid glycosides 0.989 Flavonoid C-glycosides 0.984 Flavonoid 8-C-glycosides 0.719 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Disaccharides; Flavones; Acetals; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; O-methylated flavonoids; 4'-O-methylated flavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid 8-C-glycosides; Vinylogous acids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 615.169 342 5.703 731124305768693157 731117657524149446 2757 +1 C14H16N2O4 [M + H]+ C14H17N2O4+ Amino acids and Peptides 0.467 Phenylpropanoids (C6-C3) 0.741 Cinnamic acid amides 0.306 Phenylpropanoids and polyketides 0.657 Cinnamic acids and derivatives 0.816 Cinnamic acids and derivatives 0.816 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 277.119 342 5.705 731124492494914043 731117657637395666 2760 +1 C12H12N6 [M + Na]+ C12H12N6Na+ Alkaloids 0.971 Tryptophan alkaloids 0.090 Phenazine alkaloids 0.127 Organoheterocyclic compounds 0.993 Diazanaphthalenes 0.520 Benzodiazines 0.484 Quinoxalines 0.661 Quinoxalines 0.661 Organic compounds; Organoheterocyclic compounds; Pyrazines; Organonitrogen compounds; Quinoxalines; Diazines; Benzenoids; Amines; Primary amines; Imidolactams; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic nitrogen compounds; Diazanaphthalenes; Chemical entities 263.101 342 5.707 731124308796980690 731117657675144406 2761 +1 C21H27NO10 [M + H]+ C21H28NO10+ Amino acids and Peptides 0.747 Amino acid glycosides 0.937 Cyanogenic glycosides 0.959 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.988 Monosaccharides 0.931 Hexoses 0.819 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Monocarboxylic acids and derivatives; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 454.172 342 5.708 731124494663369233 731117657717087450 2762 +1 C15H17NO5 [M + H]+ C15H18NO5+ Shikimates and Phenylpropanoids 0.512 Coumarins 0.215 Simple coumarins 0.198 Benzenoids 0.992 Phenol ethers 0.666 Anisoles 0.681 Anisoles 0.681 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carboxylic acid imides; N-substituted carboxylic acid imides; Tertiary carboxylic acid amides; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 292.119 342 5.708 731124497649713692 731117657754836190 2763 +1 C14H17NO4 [M + H]+ C14H18NO4+ Alkaloids 0.352 Ornithine alkaloids 0.569 Pyrrolidine alkaloids 0.420 Benzenoids 0.996 Benzene and substituted derivatives 0.988 Benzene and substituted derivatives 0.988 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 264.123 343 5.715 731124375268310754 731117657792584930 2764 +1 C14H17NO4 [M + Na]+ C14H17NNaO4+ Alkaloids 0.721 Ornithine alkaloids 0.154 Pyrrolidine alkaloids 0.256 Benzenoids 0.821 Benzene and substituted derivatives 0.710 Benzene and substituted derivatives 0.710 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 286.106 343 5.717 731124402204131262 731117657830333670 2765 +1 C17H14O2 [M + H]+ C17H15O2+ Shikimates and Phenylpropanoids 0.358 Naphthalenes 0.520 Naphthoquinones 0.253 Benzenoids 0.996 Phenanthrenes and derivatives 0.520 Phenanthrenes and derivatives 0.520 Organic compounds; Naphthalenes; Phenanthrenes and derivatives; Ethers; Organooxygen compounds; Benzenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 251.107 343 5.720 731124306406227398 731117657868082410 2766 +1 C17H26N2O6 [M + H]+ C17H27N2O6+ Amino acids and Peptides 0.740 Small peptides 0.645 Dipeptides 0.506 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.992 Amino acids, peptides, and analogues 0.947 Amino acids and derivatives 0.945 Alpha amino acid amides 0.551 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Phenol ethers; Benzenoids; Amines; Fatty Acyls; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 355.187 343 5.722 731124315969240592 731117657905831150 2767 +1 C10H7NO6S [M + K]+ C10H7KNO6S+ Shikimates and Phenylpropanoids 0.606 Phenolic acids (C6-C1) 0.089 Simple coumarins 0.140 Benzenoids 0.966 Benzene and substituted derivatives 0.723 Nitrobenzenes 0.664 Nitrobenzenes 0.664 Organic compounds; Organosulfur compounds; Nitrobenzenes; Organic acids and derivatives; Carboxylic acids and derivatives; Organosulfonic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Organic nitro compounds; Sulfonyls; Carboxylic acids; Organic oxoazanium compounds; Benzene and substituted derivatives; Benzenoids; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Organic oxides; C-nitro compounds; Hydrocarbon derivatives; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Nitroaromatic compounds; Organic nitrogen compounds; Chemical entities 307.962 343 5.723 731124689971135962 731117657943579890 2768 +1 C25H24N2O6 [M + H]+ C25H25N2O6+ Alkaloids 0.811 Tyrosine alkaloids 0.802 Isoquinoline alkaloids 0.326 Organic acids and derivatives 0.986 Carboxylic acids and derivatives 0.965 Amino acids, peptides, and analogues 0.663 Amino acids and derivatives 0.664 Amino acids and derivatives 0.664 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydroisoquinolines; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 449.171 343 5.723 731124710921684508 731117657985522934 2769 +1 C16H17NO3 [M + H]+ C16H18NO3+ Alkaloids 0.631 Tyrosine alkaloids 0.122 Anthranillic acid derivatives 0.028 Benzenoids 1.000 Benzene and substituted derivatives 0.999 Benzoic acids and derivatives 0.986 Benzamides 0.975 N-benzylbenzamides 0.645 Organic compounds; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Benzamides; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; N-benzylbenzamides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 272.129 344 5.727 731124312173395433 731117658023271674 2770 +1 C21H22O6 [M + H]+ C21H23O6+ Shikimates and Phenylpropanoids 0.798 Lignans 0.639 Neolignans 0.103 Benzenoids 0.982 Phenols 0.731 Methoxyphenols 0.687 Methoxyphenols 0.687 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 371.150 344 5.728 731124377000558326 731117658061020414 2771 +1 C13H18O8 [M + H]+ C13H19O8+ Fatty acids 0.377 Macrolides 0.236 Macrolide lactones 0.400 Organic acids and derivatives 0.910 Carboxylic acids and derivatives 0.909 Dicarboxylic acids and derivatives 0.589 Dicarboxylic acids and derivatives 0.589 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 303.108 344 5.728 731124384181206807 731117658115546370 2772 +1 C36H40N6O9 [M + H]+ C36H41N6O9+ Amino acids and Peptides 1.000 Oligopeptides 0.991 Cyclic peptides 0.545 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.999 Peptides 0.992 Oligopeptides 0.975 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenols; Phenethylamines; Amphetamines and derivatives; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Pyrrolidinecarboxamides; Benzene and substituted derivatives; Alpha amino acid amides; N-acyl-alpha amino acids; Benzenoids; Amines; Primary amines; N-acylpyrrolidines; Aralkylamines; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Amino acids; Tyrosine and derivatives; Phenylalanine and derivatives; Proline and derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Oligopeptides; Chemical entities 701.294 344 5.729 731124357186666132 731117658153295110 2773 +1 C19H21NO2 [M + H]+ C19H22NO2+ Alkaloids 0.982 Tyrosine alkaloids 0.998 Isoquinoline alkaloids 0.469 Alkaloids and derivatives 0.519 6,6a-secoaporphines 0.813 6,6a-secoaporphines 0.813 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Phenanthrenes and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tertiary amines; 6,6a-secoaporphines; Aralkylamines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 296.165 344 5.729 731124376711151338 731117658207821066 2774 +1 C36H43N3O10 [M + Na]+ C36H43N3NaO10+ Shikimates and Phenylpropanoids 0.940 Lignans 0.954 Furofuranoid lignans 0.961 Lignans, neolignans and related compounds 0.919 Lignan glycosides 0.873 Lignan glycosides 0.873 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Lignan glycosides; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Furofurans; Furofuran lignans; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Fatty acyl glycosides of mono- and disaccharides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 700.282 344 5.729 731124402854248392 731117658262347022 2775 +1 C28H40O15 [M + H]+ C28H41O15+ Shikimates and Phenylpropanoids 0.465 Fatty acyl glycosides 0.469 Fatty acyl glycosides of mono- and disaccharides 0.264 Lipids and lipid-like molecules 0.964 Saccharolipids 0.977 Saccharolipids 0.977 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 617.245 344 5.739 731124397858832262 731117658304290066 2776 +1 C29H39N5O11 [M + H]+ C29H40N5O11+ Amino acids and Peptides 0.634 Amino acid glycosides 0.817 Cyanogenic glycosides 0.935 Lipids and lipid-like molecules 0.658 Saccharolipids 0.705 Saccharolipids 0.705 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Nitriles; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 634.271 344 5.739 731124408709496821 731117658342038806 2777 +1 C17H29NO2 [M + H]+ C17H30NO2+ Terpenoids 0.516 Pseudoalkaloids (transamidation) 0.721 Terpenoid alkaloids 0.382 Lipids and lipid-like molecules 0.580 Lipids and lipid-like molecules 0.580 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organonitrogen compounds; Organooxygen compounds; Cyclic alcohols and derivatives; Secondary alcohols; Amines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 280.228 345 5.745 731124340451393153 731117658383981850 2778 +1 C22H39NO11 [M + H]+ C22H40NO11+ Amino acids and Peptides 0.977 Amino acid glycosides 0.996 Cyanogenic glycosides 0.998 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.986 Glycosyl compounds 0.923 Cyanogenic glycosides 0.871 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Nitriles; Carboxylic acid derivatives; Carboxylic acid esters; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 494.260 345 5.746 731124358168133279 731117658421730590 2779 +1 C16H21NO6 [M + H]+ C16H22NO6+ Amino acids and Peptides 0.479 Small peptides 0.425 Aminoacids 0.105 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.968 Amino acids and derivatives 0.968 N-acyl-alpha amino acids 0.948 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ketones; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Benzene and substituted derivatives; Phenol ethers; N-acyl-alpha amino acids; Pyrrolidine carboxylic acids; Benzenoids; N-acylpyrrolidines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Proline and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 324.145 345 5.749 731124394096541552 731117658459479330 2780 +2 C18H16Cl2N4O4 [M + H]+ C18H17Cl2N4O4+ Alkaloids 0.370 Anthranilic acid alkaloids 0.041 Quinazoline alkaloids 0.088 Organic acids and derivatives 0.978 Carboxylic acids and derivatives 0.975 Amino acids, peptides, and analogues 0.846 Amino acids and derivatives 0.845 Alpha amino acids and derivatives 0.844 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Halobenzenes; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Azoles; Carboxylic acid amides; Aryl chlorides; Carboxylic acid derivatives; Chlorobenzenes; Monocarboxylic acids and derivatives; Carboxylic acid esters; Organochlorides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Dichlorobenzenes; Aryl halides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 423.062 345 5.749 731124483607183824 731117658547559722 2782 +1 C16H21NO6 [M + Na]+ C16H21NNaO6+ Alkaloids 0.800 Lysine alkaloids 0.163 Piperidine alkaloids 0.202 Benzenoids 0.696 Benzenoids 0.696 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 346.127 345 5.750 731124396009144187 731117658585308462 2783 +1 C18H28N2O6 [M + H]+ C18H29N2O6+ Amino acids and Peptides 0.470 Ornithine alkaloids 0.071 Dipeptides 0.093 Organic acids and derivatives 0.909 Carboxylic acids and derivatives 0.846 Amino acids, peptides, and analogues 0.520 Amino acids and derivatives 0.519 Amino acids and derivatives 0.519 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 369.203 345 5.750 731124360307228341 731117658631445810 2784 +1 C19H33NO10 [M + H]+ C19H34NO10+ Amino acids and Peptides 0.993 Amino acid glycosides 0.999 Cyanogenic glycosides 0.999 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.982 Glycosyl compounds 0.950 Cyanogenic glycosides 0.878 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Monosaccharides; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 436.219 345 5.752 731124714818192946 731117658715331898 2786 +1 C11H12O4 [M + H]+ C11H13O4+ Polyketides 0.720 Cyclic polyketides 0.318 2-pyrone derivatives 0.317 Benzenoids 0.834 Phenol ethers 0.574 Anisoles 0.587 Anisoles 0.587 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 209.081 345 5.756 731124398420869010 731117658757274942 2787 +1 C28H32O15 [M + H]+ C28H33O15+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.998 Flavones 0.996 Phenylpropanoids and polyketides 0.999 Flavonoids 0.977 Flavonoid glycosides 0.972 Flavonoid C-glycosides 0.982 Flavonoid 8-C-glycosides 0.558 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Disaccharides; Flavones; Acetals; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; O-methylated flavonoids; 7-O-methylated flavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 1-benzopyrans; Flavonoid 8-C-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 609.182 346 5.759 731124385569521442 731117658795023682 2788 +2 C13H17ClFN3O [M + K]+ C13H17ClFKN3O+ Alkaloids 0.563 Ornithine alkaloids 0.139 Tropane alkaloids 0.105 Benzenoids 0.989 Benzene and substituted derivatives 0.984 Halobenzenes 0.969 Chlorobenzenes 0.798 Chlorobenzenes 0.798 Organic compounds; Halobenzenes; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl chlorides; Aryl fluorides; Carboxylic acid derivatives; Chlorobenzenes; Fluorobenzenes; Organochlorides; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Aryl halides; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 324.068 346 5.759 731124401944084405 731117658832772422 2789 +1 C25H31NO7 [M + H]+ C25H32NO7+ Alkaloids 0.970 Tyrosine alkaloids 0.994 Isoquinoline alkaloids 0.887 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.958 Monosaccharides 0.961 Hexoses 0.697 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Phenol ethers; Benzenoids; Amines; Tetrahydroisoquinolines; Aralkylamines; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 458.218 346 5.759 731124418163458100 731117658912464206 2791 +1 C28H32O15 [M + Na]+ C28H32NaO15+ Shikimates and Phenylpropanoids 0.999 Flavonoids 0.995 Flavones 0.994 Phenylpropanoids and polyketides 0.998 Flavonoids 0.936 Flavonoid glycosides 0.927 Flavonoid C-glycosides 0.952 Flavonoid C-glycosides 0.952 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Disaccharides; Flavones; Acetals; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; O-methylated flavonoids; 7-O-methylated flavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 631.164 346 5.760 731124423074988142 731117658950212946 2792 +1 C27H37N5O11 [M + H]+ C27H38N5O11+ Amino acids and Peptides 0.555 Amino acid glycosides 0.131 Cyanogenic glycosides 0.369 Lipids and lipid-like molecules 0.850 Saccharolipids 0.727 Saccharolipids 0.727 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 608.256 346 5.762 731124443845181641 731117658996350294 2793 +1 C24H30N2O6 [M + H]+ C24H31N2O6+ Alkaloids 0.878 Lysine alkaloids 0.771 Piperidine alkaloids 0.859 Organoheterocyclic compounds 0.996 Piperidines 0.971 N-acylpiperidines 0.949 N-acylpiperidines 0.949 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 443.218 346 5.765 731124411888779282 731117659147345254 2797 +1 C15H26N8O4 [M + H]+ C15H27N8O4+ Amino acids and Peptides 1.000 Small peptides 0.996 Tripeptides 0.977 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 1.000 Peptides 0.998 Oligopeptides 0.977 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenols; Phenethylamines; Amphetamines and derivatives; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Guanidines; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; N-acyl-alpha amino acids; Benzenoids; Amines; Primary amines; Phenylpropanoic acids; Carboximidamides; Organic 1,3-dipolar compounds; Propargyl-type 1,3-dipolar organic compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Tyrosine and derivatives; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Oligopeptides; Chemical entities 383.213 346 5.765 731124423955792004 731117659189288298 2798 +1 C15H15NO4 [M + H]+ C15H16NO4+ Amino acids and Peptides 0.809 Phenylpropanoids (C6-C3) 0.977 Cinnamic acid amides 0.985 Phenylpropanoids and polyketides 0.946 Cinnamic acids and derivatives 0.953 Cinnamic acid amides 0.551 Cinnamic acid amides 0.551 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid imides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Dicarboximides; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 274.108 346 5.769 731124388333567812 731117659264785778 2800 +1 C19H30O7 [M + Na]+ C19H30NaO7+ Terpenoids 0.976 Apocarotenoids 0.988 Megastigmanes 0.973 Lipids and lipid-like molecules 0.942 Fatty Acyls 0.732 Fatty acyl glycosides 0.684 Alkyl glycosides 0.599 Alkyl glycosides 0.599 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Aldehydes; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Sesquiterpenoids; Acetals; Secondary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Polyols; Cyclic ketones; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 393.189 346 5.770 731124403789578207 731117659302534518 2801 +1 C13H20O2 [M + H]+ C13H21O2+ Terpenoids 0.993 Sesquiterpenoids 0.763 Apocarotenoids(ε-) 0.424 Lipids and lipid-like molecules 0.603 Prenol lipids 0.633 Sesquiterpenoids 0.582 Sesquiterpenoids 0.582 Organic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Carbonyl compounds; Cyclic ketones; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 209.154 346 5.770 731124389545721679 731117659340283258 2802 +1 C22H32O9 [M + H]+ C22H33O9+ Terpenoids 0.839 Apocarotenoids 0.441 Megastigmanes 0.191 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.974 Glycosyl compounds 0.763 O-glycosyl compounds 0.750 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 441.212 346 5.771 731124403152043988 731117659382226302 2803 +2 C16H28N4O8 [M + Na]+ C16H28N4NaO8+ Amino acids and Peptides 0.989 Small peptides 0.989 Dipeptides 0.610 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.997 Peptides 0.758 Oligopeptides 0.580 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Imidazoles; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Azoles; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Imidazolyl carboxylic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; Substituted imidazoles; N-acyl-alpha amino acids; Amines; Primary amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Amino acids; Histidine and derivatives; Aspartic acid and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Oligopeptides; Chemical entities 427.180 346 5.771 731124457115959560 731117659419975042 2804 +1 C26H35NO12 [M + H]+ C26H36NO12+ Alkaloids 0.676 Tyrosine alkaloids 0.164 Cyanogenic glycosides 0.201 Lipids and lipid-like molecules 0.958 Saccharolipids 0.971 Saccharolipids 0.971 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 554.224 346 5.773 731124411620343816 731117659461918086 2805 +1 C19H30O7 [M + H]+ C19H31O7+ Terpenoids 0.996 Apocarotenoids 0.974 Megastigmanes 0.914 Lipids and lipid-like molecules 0.942 Fatty Acyls 0.568 Fatty acyl glycosides 0.638 Alkyl glycosides 0.644 Alkyl glycosides 0.644 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Aldehydes; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Sesquiterpenoids; Acetals; Secondary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Polyols; Cyclic ketones; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 371.207 346 5.773 731124466049827153 731117659499666826 2806 +1 C25H33NO13 [M + H]+ C25H34NO13+ Alkaloids 0.640 Amino acid glycosides 0.198 Cyanogenic glycosides 0.270 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.994 Disaccharides 0.650 Disaccharides 0.650 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Disaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 556.203 347 5.777 731124391563181908 731117659537415566 2807 +1 C12H18O9 [M + H]+ C12H19O9+ Carbohydrates 0.910 Saccharides 0.936 Disaccharides 0.591 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.982 Monosaccharides 0.808 Hexoses 0.613 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Monocarboxylic acids and derivatives; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 307.103 347 5.778 731124407837081578 731117659575164306 2808 +1 C21H33N5O8 [M + Na]+ C21H33N5NaO8+ Carbohydrates 0.943 Nucleosides 0.829 Aminoglycosides 0.587 Organic oxygen compounds 1.000 Organooxygen compounds 0.988 Carbohydrates and carbohydrate conjugates 0.802 Glycosyl compounds 0.641 Glycosylamines 0.664 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Organic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Monosaccharides; Secondary alcohols; Carbonyl compounds; Glycosyl compounds; Glycosylamines; Polyols; Amines; Primary amines; Organic 1,3-dipolar compounds; Propargyl-type 1,3-dipolar organic compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 506.224 347 5.779 731124425033728145 731117659612913046 2809 +1 C18H39NO4 [M + H]+ C18H40NO4+ Fatty acids 1.000 Spingolipids 0.997 Sphingoid bases 0.997 Lipids and lipid-like molecules 0.834 Fatty Acyls 0.820 Fatty Acyls 0.820 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Monoalkylamines; Secondary alcohols; 1,2-aminoalcohols; Polyols; Amines; Primary amines; Alkanolamines; Fatty Acyls; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 334.296 347 5.780 731124393731637098 731117659654856090 2810 +2 C22H26O8 [M + H]+ C22H27O8+ Shikimates and Phenylpropanoids 0.974 Lignans 0.982 Arylnaphthalene and aryltetralin lignans 0.591 Lignans, neolignans and related compounds 0.948 Lignan lactones 0.527 Lignan lactones 0.527 Organic compounds; Organoheterocyclic compounds; Lactones; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Gamma butyrolactones; Lignans, neolignans and related compounds; Lignan lactones; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 419.171 347 5.783 731124419685990476 731117659692604830 2811 +1 C26H31N5O7S [M + H]+ C26H32N5O7S+ Amino acids and Peptides 0.386 Oligopeptides 0.177 Cyclamides 0.212 Benzenoids 0.992 Benzene and substituted derivatives 0.900 Methoxybenzenes 0.948 Dimethoxybenzenes 0.574 Dimethoxybenzenes 0.574 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 558.202 347 5.783 731124500959019583 731117659730353570 2812 +1 C21H32O16 [M + Na]+ C21H32NaO16+ Terpenoids 0.996 Monoterpenoids 1.000 Secoiridoid monoterpenoids 0.791 Lipids and lipid-like molecules 0.921 Prenol lipids 0.882 Terpene glycosides 0.898 Iridoid O-glycosides 0.918 Iridoid O-glycosides 0.918 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Aromatic monoterpenoids; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Monosaccharides; Monoterpenoids; Bicyclic monoterpenoids; Iridoids and derivatives; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Methyl esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Vinylogous esters; Organic oxides; Iridoid O-glycosides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 563.157 347 5.784 731124437725692093 731117659843599790 2815 +1 C21H22O7 [M + H]+ C21H23O7+ Shikimates and Phenylpropanoids 0.896 Lignans 0.908 Neolignans 0.402 Lignans, neolignans and related compounds 0.730 Lignans, neolignans and related compounds 0.730 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Lignans, neolignans and related compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 387.145 347 5.784 731124454880395516 731117659805851050 2814 +1 C19H28O9 [M + H]+ C19H29O9+ Shikimates and Phenylpropanoids 0.793 Monoterpenoids 0.162 Secoiridoid monoterpenoids 0.079 Lipids and lipid-like molecules 0.645 Saccharolipids 0.538 Saccharolipids 0.538 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Monoterpenoids; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; Chemical entities 401.181 347 5.786 731124446667948262 731117659881348530 2816 +1 C28H36O13 [M + Na]+ C28H36NaO13+ Shikimates and Phenylpropanoids 0.999 Lignans 0.989 Arylnaphthalene and aryltetralin lignans 0.887 Lignans, neolignans and related compounds 0.954 Lignan glycosides 0.983 Lignan glycosides 0.983 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Primary alcohols; Organooxygen compounds; Lignans, neolignans and related compounds; Hexoses; Lignan glycosides; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Furofuran lignans; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Furanoid lignans; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; Phenoxy compounds; Chemical entities 603.206 347 5.789 731124453504663793 731117659923291574 2817 +2 C23H26N4O4 [M + Na]+ C23H26N4NaO4+ Alkaloids 0.953 Tryptophan alkaloids 0.162 Carboline alkaloids 0.080 Benzenoids 0.986 Phenol ethers 0.808 Anisoles 0.764 Anisoles 0.764 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 445.184 347 5.791 731124475424096662 731117659961040314 2818 +1 C22H24O7 [M + H]+ C22H25O7+ Shikimates and Phenylpropanoids 0.996 Lignans 0.994 Furofuranoid lignans 0.910 Lignans, neolignans and related compounds 0.941 Furanoid lignans 0.961 Furofuran lignans 0.942 Furofuran lignans 0.942 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Furofurans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 401.160 348 5.792 731124483066118595 731117659998789054 2819 +1 C28H39NO13 [M + H]+ C28H40NO13+ Shikimates and Phenylpropanoids 0.994 Lignans 0.999 Furofuranoid lignans 0.986 Lignans, neolignans and related compounds 0.987 Lignan glycosides 0.992 Lignan glycosides 0.992 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Primary alcohols; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Lignan glycosides; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Furofurans; Furofuran lignans; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; Phenoxy compounds; Chemical entities 598.251 348 5.792 731124584455029772 731117660040732098 2820 +1 C22H30O8 [M + H3N + H]+ C22H34NO8+ Shikimates and Phenylpropanoids 0.972 Lignans 0.984 Furanoid lignans 0.283 Lignans, neolignans and related compounds 0.905 Furanoid lignans 0.803 Tetrahydrofuran lignans 0.469 7,7'-epoxylignans 0.629 7,7'-epoxylignans 0.629 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Secondary alcohols; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 7,7'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 440.229 348 5.792 731124502905176654 731117660078480838 2821 +9 C24H21N3O4 [M + K]+ C24H21KN3O4+ Amino acids and Peptides 0.381 Phenylpropanoids (C6-C3) 0.397 Cinnamic acid amides 0.179 Phenylpropanoids and polyketides 0.949 Cinnamic acids and derivatives 0.976 Hydroxycinnamic acids and derivatives 0.945 Coumaric acids and derivatives 0.792 Coumaric acids and derivatives 0.792 Organic compounds; Organoheterocyclic compounds; Styrenes; Coumaric acids and derivatives; Phenols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 454.117 348 5.792 731124485314265572 731117660120423882 2822 +1 C22H36O11 [M + Na]+ C22H36NaO11+ Terpenoids 0.525 Apocarotenoids 0.894 Megastigmanes 0.832 Lipids and lipid-like molecules 0.998 Saccharolipids 0.983 Saccharolipids 0.983 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Short-chain hydroxy acids and derivatives; Organooxygen compounds; Fatty acid esters; Branched fatty acids; Hydroxy fatty acids; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Fatty acyl glycosides; Carbonyl compounds; Heterocyclic fatty acids; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Methyl-branched fatty acids; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 499.215 348 5.793 731124431924969649 731117660158172622 2823 +1 C24H37NO8 [M + H]+ C24H38NO8+ Alkaloids 0.833 Tyrosine alkaloids 0.522 Open-chain polyketides 0.275 Organic acids and derivatives 0.739 Carboxylic acids and derivatives 0.716 Amino acids, peptides, and analogues 0.609 Amino acids and derivatives 0.609 Amino acids and derivatives 0.609 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; 1,2-aminoalcohols; Trialkylamines; Amines; Tertiary amines; Alkanolamines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 468.260 348 5.793 731124588028576802 731117660195921362 2824 +1 C25H40O12 [M + H]+ C25H41O12+ Terpenoids 0.993 Apocarotenoids 0.996 Megastigmanes 0.995 Lipids and lipid-like molecules 0.940 Prenol lipids 0.903 Sesquiterpenoids 0.881 Sesquiterpenoids 0.881 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Disaccharides; Sesquiterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyclic ketones; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 533.260 348 5.793 731124445434822869 731117660233670102 2825 +1 C25H33NO11 [M + H]+ C25H34NO11+ Amino acids and Peptides 0.345 Fatty acyl glycosides 0.221 Cyanogenic glycosides 0.264 Lipids and lipid-like molecules 0.966 Saccharolipids 0.969 Saccharolipids 0.969 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 524.213 348 5.797 731124513789395661 731117660271418842 2826 +1 C13H15NO2 [M + H]+ C13H16NO2+ Alkaloids 0.537 Ornithine alkaloids 0.048 Cinnamic acid amides 0.052 Benzenoids 0.939 Benzene and substituted derivatives 0.880 Phenoxy compounds 0.566 Phenoxy compounds 0.566 Organic compounds; Organoheterocyclic compounds; Furans; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 218.118 348 5.797 731124486576751078 731117660309167582 2827 +1 C13H15NO3 [M + H]+ C13H16NO3+ Amino acids and Peptides 0.329 Ornithine alkaloids 0.171 Pyrrolidine alkaloids 0.254 Organoheterocyclic compounds 0.934 Pyrrolidines 0.964 Pyrrolidones 0.971 Oxoprolines 0.585 Oxoprolines 0.585 Organic compounds; Organoheterocyclic compounds; Lactams; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Pyrrolidones; Carboxylic acids; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Oxoprolines; Benzene and substituted derivatives; Pyrrolidine carboxylic acids; Benzenoids; Pyrrolidine-2-ones; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 234.113 348 5.797 731124517719458531 731117660351110626 2828 +3 C20H31N5O4 [M + K]+ C20H31KN5O4+ Amino acids and Peptides 0.999 Small peptides 0.900 Tripeptides 0.410 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.995 Amino acids, peptides, and analogues 0.991 Peptides 0.957 Oligopeptides 0.792 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenols; Phenethylamines; Amphetamines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; N-acyl-alpha amino acids; Benzenoids; Amines; Primary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Oligopeptides; Chemical entities 444.201 348 5.798 731124565643576274 731117660388859366 2829 +1 C19H30O10 [M + Na]+ C19H30NaO10+ Terpenoids 0.837 Monoterpenoids 0.598 Secoiridoid monoterpenoids 0.615 Lipids and lipid-like molecules 0.889 Prenol lipids 0.777 Terpene glycosides 0.593 Terpene glycosides 0.593 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Monoterpenoids; Monocyclic monoterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 441.174 348 5.799 731124503202972264 731117660430802410 2830 +1 C13H16N2O [M + H]+ C13H17N2O+ Alkaloids 0.895 Anthranilic acid alkaloids 0.879 Quinazoline alkaloids 0.798 Benzenoids 0.967 Benzenoids 0.967 Organic compounds; Organoheterocyclic compounds; Organonitrogen compounds; Organooxygen compounds; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 217.134 348 5.800 731124446147854560 731117660476939758 2831 +1 C25H42O12 [M + H]+ C25H43O12+ Terpenoids 0.986 Apocarotenoids 0.995 Megastigmanes 0.995 Lipids and lipid-like molecules 0.933 Fatty Acyls 0.633 Fatty acyl glycosides 0.589 Alkyl glycosides 0.546 Alkyl glycosides 0.546 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Disaccharides; Sesquiterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Polyols; Cyclic ketones; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 535.275 348 5.803 731124464879616307 731117660514688498 2832 +1 C19H17NO3 [M + H]+ C19H18NO3+ Alkaloids 0.934 Tyrosine alkaloids 0.991 Isoquinoline alkaloids 0.840 Benzenoids 0.996 Naphthalenes 0.727 Naphthalenes 0.727 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Phenols; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Aralkylamines; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 308.129 348 5.803 731124423100153976 731117660556631542 2833 +1 C15H17NO4 [M + H]+ C15H18NO4+ Alkaloids 0.510 Phenylpropanoids (C6-C3) 0.575 Piperidine alkaloids 0.253 Phenylpropanoids and polyketides 0.850 Cinnamic acids and derivatives 0.880 Cinnamic acids and derivatives 0.880 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 276.124 348 5.803 731124593464394809 731117660598574586 2834 +3 C24H22ClN3O6 [M + H]+ C24H23ClN3O6+ Amino acids and Peptides 0.361 Phenylpropanoids (C6-C3) 0.091 Cinnamic acid amides 0.034 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.989 Amino acids, peptides, and analogues 0.633 Amino acids and derivatives 0.627 Alpha amino acids and derivatives 0.596 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Halobenzenes; Styrenes; Alpha amino acids and derivatives; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Cinnamic acids and derivatives; Aryl chlorides; Carboxylic acid derivatives; Chlorobenzenes; Hydroxycinnamic acids and derivatives; Organochlorides; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Aryl halides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 484.128 348 5.804 731124428452085917 731117660636323326 2835 +1 C20H35NO11 [M + H]+ C20H36NO11+ Amino acids and Peptides 0.986 Amino acid glycosides 0.999 Cyanogenic glycosides 0.999 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.993 Glycosyl compounds 0.958 Cyanogenic glycosides 0.936 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 466.229 348 5.804 731124524308710137 731117660674072066 2836 +1 C14H17NO4 [M + Na]+ C14H17NNaO4+ Alkaloids 0.799 Nicotinic acid alkaloids 0.135 Pyridine alkaloids 0.135 Benzenoids 0.734 Benzene and substituted derivatives 0.654 Benzene and substituted derivatives 0.654 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 286.106 348 5.805 731124431539093670 731117660716015110 2837 +1 C27H30O14 [M + H]+ C27H31O14+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.999 Flavones 0.999 Phenylpropanoids and polyketides 0.998 Flavonoids 0.953 Flavonoid glycosides 0.965 Flavonoid C-glycosides 0.973 Flavonoid 8-C-glycosides 0.971 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Monosaccharides; Flavones; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid 8-C-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 579.171 349 5.809 731124713413101095 731117660753763850 2838 +1 C22H34O11 [M + H]+ C22H35O11+ Terpenoids 0.867 Apocarotenoids 0.927 Secoiridoid monoterpenoids 0.482 Lipids and lipid-like molecules 0.992 Saccharolipids 0.986 Saccharolipids 0.986 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Monocyclic monoterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyclic ketones; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 475.218 349 5.810 731125563204262956 731117660795706894 2839 +1 C18H21NO4 [M + H]+ C18H22NO4+ Alkaloids 0.999 Tyrosine alkaloids 0.999 Isoquinoline alkaloids 0.927 Organoheterocyclic compounds 0.847 Isoquinolines and derivatives 0.663 Benzylisoquinolines 0.841 Benzylisoquinolines 0.841 Organic compounds; Organoheterocyclic compounds; Benzylisoquinolines; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organonitrogen compounds; Organooxygen compounds; Dialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Secondary amines; Isoquinolines and derivatives; Tetrahydroisoquinolines; Aralkylamines; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 316.155 349 5.810 731124458047095058 731117660833455634 2840 +1 C15H19NO5 [M + H]+ C15H20NO5+ Alkaloids 0.401 Ornithine alkaloids 0.346 Pyrrolidine alkaloids 0.267 Organic acids and derivatives 0.952 Carboxylic acids and derivatives 0.934 Amino acids, peptides, and analogues 0.731 Amino acids and derivatives 0.732 Amino acids and derivatives 0.732 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 294.134 349 5.813 731124460601426205 731117660871204374 2841 +1 C14H15NO3 [M + H]+ C14H16NO3+ Alkaloids 0.565 Phenylpropanoids (C6-C3) 0.535 Cinnamic acid amides 0.342 Benzenoids 0.997 Phenol ethers 0.991 Anisoles 0.987 Anisoles 0.987 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Lactams; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Pyrrolidones; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Pyrrolidine-2-ones; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 246.113 349 5.813 731124462170095912 731117660946701854 2843 +1 C16H17NO4 [M + H]+ C16H18NO4+ Amino acids and Peptides 0.914 Phenylpropanoids (C6-C3) 0.987 Cinnamic acid amides 0.994 Phenylpropanoids and polyketides 0.962 Cinnamic acids and derivatives 0.988 Cinnamic acid amides 0.528 Cinnamic acid amides 0.528 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid imides; N-substituted carboxylic acid imides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Dicarboximides; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 288.124 349 5.817 731124718215579226 731117660984450594 2844 +1 C19H24N2O6S [M + H]+ C19H25N2O6S+ Alkaloids 0.717 Phenylpropanoids (C6-C3) 0.206 Pyridine alkaloids 0.079 Phenylpropanoids and polyketides 0.599 Cinnamic acids and derivatives 0.702 Cinnamic acids and derivatives 0.702 Organic compounds; Organosulfur compounds; Benzenesulfonamides; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organosulfonic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Sulfonyls; Carboxylic acid esters; Organosulfonamides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Benzenesulfonyl compounds; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 409.143 349 5.817 731124720195290736 731117661026393638 2845 +1 C20H39NO4 [M + H]+ C20H40NO4+ Fatty acids 0.999 Fatty Acids and Conjugates 0.458 Nitro fatty acids 0.818 Lipids and lipid-like molecules 0.894 Fatty Acyls 0.908 Fatty acids and conjugates 0.641 Long-chain fatty acids 0.701 Long-chain fatty acids 0.701 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acid amides; Carboxylic acids; Secondary alcohols; Carbonyl compounds; Long-chain fatty acids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 358.296 349 5.818 731124465366155582 731117661072530986 2846 +1 C17H17NO4 [M + H]+ C17H18NO4+ Amino acids and Peptides 0.855 Phenylpropanoids (C6-C3) 0.982 Cinnamic acid amides 0.997 Phenylpropanoids and polyketides 0.985 Cinnamic acids and derivatives 0.989 Hydroxycinnamic acids and derivatives 0.960 Hydroxycinnamic acids and derivatives 0.960 Organic compounds; Styrenes; Phenols; Catechols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Benzenediols; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 300.124 349 5.819 731124507581825684 731117661110279726 2847 +1 C11H20N4O3 [M + Na]+ C11H20N4NaO3+ Amino acids and Peptides 0.988 Small peptides 0.995 Dipeptides 0.908 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.996 Amino acids, peptides, and analogues 0.933 Amino acids and derivatives 0.930 Alpha amino acids and derivatives 0.894 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Acetamides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 279.142 349 5.819 731124596442350661 731117661152222770 2848 +1 C13H22O2 [M + H]+ C13H23O2+ Terpenoids 0.980 Monoterpenoids 0.495 Acyclic monoterpenoids 0.110 Lipids and lipid-like molecules 0.785 Prenol lipids 0.736 Prenol lipids 0.736 Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Organooxygen compounds; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 211.170 349 5.821 731124596761117799 731117661189971510 2849 +1 C15H19NO4 [M + H]+ C15H20NO4+ Alkaloids 0.939 Ornithine alkaloids 0.948 Pyrrolidine alkaloids 0.982 Organic acids and derivatives 0.984 Carboxylic acids and derivatives 0.978 Amino acids, peptides, and analogues 0.720 Amino acids and derivatives 0.721 Amino acids and derivatives 0.721 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 278.139 349 5.822 731124465861083465 731117661227720250 2850 +1 C12H15NO4 [M + H]+ C12H16NO4+ Alkaloids 0.426 Small peptides 0.439 Dipeptides 0.106 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.997 Amino acids, peptides, and analogues 0.888 Amino acids and derivatives 0.887 Alpha amino acids and derivatives 0.636 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Methyl esters; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 238.108 349 5.822 731124467392004444 731117661265468990 2851 +1 C19H30O8 [M + Na]+ C19H30NaO8+ Terpenoids 0.996 Apocarotenoids 0.990 Megastigmanes 0.967 Lipids and lipid-like molecules 0.954 Fatty Acyls 0.673 Fatty acyl glycosides 0.679 Alkyl glycosides 0.662 Alkyl glycosides 0.662 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Aldehydes; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Sesquiterpenoids; Acetals; Secondary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Polyols; Cyclic ketones; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 409.184 349 5.823 731124509838361270 731117661307412034 2852 +1 C21H27NO9 [M + H]+ C21H28NO9+ Alkaloids 0.669 Amino acid glycosides 0.432 Cyanogenic glycosides 0.431 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.992 Monosaccharides 0.968 Hexoses 0.873 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Benzodioxoles; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 438.177 349 5.823 731124468717404519 731117661345160774 2853 +1 C15H19NO4 [M + Na]+ C15H19NNaO4+ Alkaloids 0.683 Lysine alkaloids 0.633 Piperidine alkaloids 0.504 Organoheterocyclic compounds 0.957 Benzodioxoles 0.974 Benzodioxoles 0.974 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 300.121 350 5.826 731124507195949705 731117661420658254 2855 +1 C21H39NO11 [M + H]+ C21H40NO11+ Amino acids and Peptides 0.870 Amino acid glycosides 0.978 Cyanogenic glycosides 0.986 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.993 Glycosyl compounds 0.951 Cyanogenic glycosides 0.581 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 482.260 350 5.826 731124521418834671 731117661382909514 2854 +1 C14H17NO4 [M + H]+ C14H18NO4+ Alkaloids 0.757 Ornithine alkaloids 0.380 Pyrrolidine alkaloids 0.943 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.996 Amino acids, peptides, and analogues 0.939 Amino acids and derivatives 0.939 Alpha amino acids 0.763 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ketones; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Benzene and substituted derivatives; Phenol ethers; Alpha amino acids; Pyrrolidine carboxylic acids; Benzenoids; Amines; Aryl ketones; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Amino acids; Proline and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 264.123 350 5.826 731124469023588723 731117661458406994 2856 +1 C18H19NO2 [M + H]+ C18H20NO2+ Alkaloids 1.000 Tyrosine alkaloids 1.000 Isoquinoline alkaloids 0.707 Alkaloids and derivatives 0.957 Aporphines 0.971 Aporphines 0.971 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Phenanthrenes and derivatives; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Aporphines; Quinolines and derivatives; Benzoquinolines; Trialkylamines; Phenol ethers; Naphthols and derivatives; Benzenoids; Amines; Tertiary amines; Tetrahydroisoquinolines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 282.149 350 5.827 731124470734864766 731117661500350038 2857 +1 C35H37N3O6 [M + H]+ C35H38N3O6+ Alkaloids 0.995 Tyrosine alkaloids 0.998 Isoquinoline alkaloids 0.815 Alkaloids and derivatives 0.409 Aporphines 0.560 Aporphines 0.560 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Phenanthrenes and derivatives; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Aporphines; Trialkylamines; Phenol ethers; Naphthols and derivatives; Benzenoids; Amines; Tertiary amines; Tetrahydroisoquinolines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 596.277 350 5.830 731124482780905900 731117661538098778 2858 +1 C22H28N2O6S [M + H]+ C22H29N2O6S+ Amino acids and Peptides 0.900 Phenylpropanoids (C6-C3) 0.344 Cinnamic acids and derivatives 0.081 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.990 Amino acids, peptides, and analogues 0.544 Amino acids and derivatives 0.538 Amino acids and derivatives 0.538 Organic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Benzenesulfonamides; Styrenes; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organosulfonic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Amino acids and derivatives; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Sulfonyls; Carboxylic acid esters; Organosulfonamides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aminosulfonyl compounds; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Benzenesulfonyl compounds; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 449.175 350 5.830 731124472550998409 731117661575847518 2859 +1 C21H36O11 [M + Na]+ C21H36NaO11+ Terpenoids 0.836 Monoterpenoids 0.731 Pinane monoterpenoids 0.344 Lipids and lipid-like molecules 0.849 Fatty Acyls 0.513 Fatty acyl glycosides 0.532 Alkyl glycosides 0.561 Alkyl glycosides 0.561 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Fatty acyl glycosides; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Polyols; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 487.216 350 5.832 731124477538025889 731117661613596258 2860 +1 C22H34O11 [M + Na]+ C22H34NaO11+ Shikimates and Phenylpropanoids 0.740 Fatty acyl glycosides 0.172 Cinnamic acids and derivatives 0.109 Lipids and lipid-like molecules 0.975 Saccharolipids 0.850 Saccharolipids 0.850 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Polyols; Phenol ethers; Benzenoids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 497.200 350 5.834 731124482902540728 731117661651344998 2861 +2 C22H25N5O4 [M + H]+ C22H26N5O4+ Alkaloids 0.554 Histidine alkaloids 0.044 Imidazole alkaloids 0.044 Organoheterocyclic compounds 0.996 Piperidines 0.843 N-acylpiperidines 0.650 N-acylpiperidines 0.650 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 424.198 350 5.838 731124508378743456 731117661693288042 2862 +1 C22H34O11 [M + H3N + H]+ C22H38NO11+ Terpenoids 0.742 Apocarotenoids 0.672 Fatty acyl glycosides of mono- and disaccharides 0.399 Lipids and lipid-like molecules 0.994 Saccharolipids 0.987 Saccharolipids 0.987 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Monocyclic monoterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 492.245 350 5.839 731124499138691635 731117661735231086 2863 +1 C23H27N3O3 [M + H]+ C23H28N3O3+ Amino acids and Peptides 0.941 Small peptides 0.554 Dipeptides 0.373 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.994 Amino acids, peptides, and analogues 0.976 Amino acids and derivatives 0.974 Alpha amino acid amides 0.626 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrroles; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Substituted pyrroles; Benzene and substituted derivatives; Alpha amino acid amides; Benzenoids; Amines; Indoles; Aralkylamines; Fatty Acyls; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; 3-alkylindoles; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 394.213 350 5.840 731124492700434950 731117661777174130 2864 +1 C31H39N5O8 [M + H]+ C31H40N5O8+ Amino acids and Peptides 0.997 Oligopeptides 0.995 Cyclic peptides 0.363 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 1.000 Peptides 0.968 Oligopeptides 0.945 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenols; Phenethylamines; Amphetamines and derivatives; Pyrrolidines; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Pyrrolidinecarboxamides; Benzene and substituted derivatives; Alpha amino acid amides; N-acyl-alpha amino acids; Benzenoids; Amines; Primary amines; N-acylpyrrolidines; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Amino acids; Valine and derivatives; Tyrosine and derivatives; Phenylalanine and derivatives; Proline and derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Oligopeptides; Chemical entities 610.288 351 5.845 731124855600007488 731117661861060218 2866 +1 C19H30O10 [M + H]+ C19H31O10+ Shikimates and Phenylpropanoids 0.649 Monoterpenoids 0.596 Secoiridoid monoterpenoids 0.511 Lipids and lipid-like molecules 0.809 Saccharolipids 0.669 Saccharolipids 0.669 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Disaccharides; Monoterpenoids; Monocyclic monoterpenoids; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 419.192 351 5.848 731124864743590286 731117661898808958 2867 +1 C30H24O14 [M + H]+ C30H25O14+ Shikimates and Phenylpropanoids 0.993 Flavonoids 0.939 Flavonols 0.746 Phenylpropanoids and polyketides 0.969 Flavonoids 0.937 Flavonoid glycosides 0.865 Flavonoid C-glycosides 0.560 Flavonoid C-glycosides 0.560 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Catechols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Benzenediols; Monosaccharides; Flavones; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 3'-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 609.125 351 5.848 731125437740046080 731117661936557698 2868 +1 C28H30O14 [M + H]+ C28H31O14+ Shikimates and Phenylpropanoids 0.972 Flavonoids 0.908 Flavones 0.943 Phenylpropanoids and polyketides 0.939 Flavonoids 0.726 Flavonoid glycosides 0.677 Flavonoid glycosides 0.677 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Flavonoids; Dicarboxylic acids and derivatives; Pyranones and derivatives; Carboxylic acid derivatives; Flavonoid glycosides; Carboxylic acid esters; Monosaccharides; Flavones; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; O-methylated flavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 591.172 351 5.850 731124935300172527 731117662020443786 2870 +1 C17H25NO9 [M + H]+ C17H26NO9+ Amino acids and Peptides 0.991 Amino acid glycosides 0.999 Cyanogenic glycosides 1.000 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.982 Glycosyl compounds 0.848 Cyanogenic glycosides 0.921 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Nitriles; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 388.161 351 5.856 731124872138148285 731117662062386830 2871 +1 C19H20O9 [M + H]+ C19H21O9+ Polyketides 0.560 Chromanes 0.238 Depsides and depsidones 0.237 Benzenoids 0.873 Phenol ethers 0.503 Phenol ethers 0.503 Organic compounds; Organoheterocyclic compounds; Lactones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 393.116 351 5.858 731124511771935425 731117662104329874 2872 +1 C19H33NO10 [M + H]+ C19H34NO10+ Amino acids and Peptides 0.994 Amino acid glycosides 0.999 Cyanogenic glycosides 1.000 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.988 Glycosyl compounds 0.949 Cyanogenic glycosides 0.890 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Monosaccharides; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Fatty Acyls; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 436.219 352 5.862 731124534203073329 731117662142078614 2873 +1 C21H26O8 [M + Na]+ C21H26NaO8+ Shikimates and Phenylpropanoids 0.930 Lignans 0.914 Neolignans 0.404 Lignans, neolignans and related compounds 0.585 Lignans, neolignans and related compounds 0.585 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Lignans, neolignans and related compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 429.153 352 5.873 731124503018422877 731117662259519138 2876 +1 C19H25NO3 [M + H]+ C19H26NO3+ Alkaloids 0.995 Tyrosine alkaloids 0.999 Phenylethylamines 0.928 Benzenoids 1.000 Benzene and substituted derivatives 0.996 Methoxybenzenes 0.967 Dimethoxybenzenes 0.968 Dimethoxybenzenes 0.968 Organic compounds; Alkyl aryl ethers; Anisoles; Phenylmethylamines; Phenethylamines; Ethers; Organonitrogen compounds; Organooxygen compounds; Dialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Secondary amines; Benzylamines; Phenylpropanes; Aralkylamines; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 316.191 353 5.876 731124516737991384 731117662297267878 2877 +1 C31H46O16 [M + H]+ C31H47O16+ Fatty acids 0.506 Fatty acyl glycosides 0.569 Fatty acyl glycosides of mono- and disaccharides 0.293 Lipids and lipid-like molecules 0.983 Saccharolipids 0.986 Saccharolipids 0.986 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 675.287 353 5.877 731124525642498832 731117662372765354 2878 +1 C13H14O3 [M + H]+ C13H15O3+ Shikimates and Phenylpropanoids 0.770 Styrylpyrones 0.911 Kavalactones and derivatives 0.911 Phenylpropanoids and polyketides 0.327 Kavalactones 0.526 Kavalactones 0.526 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Organooxygen compounds; Kavalactones; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 219.102 353 5.879 731124941071534865 731117662410514094 2880 +1 C20H31NO10 [M + H]+ C20H32NO10+ Amino acids and Peptides 0.999 Amino acid glycosides 1.000 Cyanogenic glycosides 1.000 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.997 Glycosyl compounds 0.977 Cyanogenic glycosides 0.989 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 446.203 353 5.879 731124533003502374 731117662448262834 2881 +1 C36H36O17 [M + H]+ C36H37O17+ Shikimates and Phenylpropanoids 0.999 Flavonoids 0.998 Flavones 0.999 Phenylpropanoids and polyketides 1.000 Flavonoids 0.991 Flavonoid glycosides 0.990 Flavonoid C-glycosides 0.961 Flavonoid C-glycosides 0.961 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Flavonoids; Coumaric acid esters; Cinnamic acids and derivatives; Pyranones and derivatives; Carboxylic acid derivatives; Flavonoid glycosides; Monocarboxylic acids and derivatives; Dialkyl ethers; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Disaccharides; Flavones; Acetals; Secondary alcohols; Flavonoid C-glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; Hydroxycinnamic acid esters; 1-benzopyrans; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Vinylogous acids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 741.203 353 5.882 731124686175290813 731117662523760310 2882 +1 C15H18O4 [M + H]+ C15H19O4+ Terpenoids 0.997 Sesquiterpenoids 0.984 Eudesmane sesquiterpenoids 0.441 Lipids and lipid-like molecules 0.745 Prenol lipids 0.760 Terpene lactones 0.668 Sesquiterpene lactones 0.731 Eudesmanolides, secoeudesmanolides, and derivatives 0.556 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Ketones; Alcohols and polyols; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Gamma butyrolactones; Terpene lactones; Sesquiterpene lactones; Sesquiterpenoids; Eudesmanolides, secoeudesmanolides, and derivatives; Carbonyl compounds; Tetrahydrofurans; Cyclic ketones; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 263.128 353 5.885 731124877959842277 731117662561509050 2884 +2 C36H41N3O12 [M + Na]+ C36H41N3NaO12+ Amino acids and Peptides 0.609 Amino acid glycosides 0.426 Cyanogenic glycosides 0.590 Lipids and lipid-like molecules 0.718 Saccharolipids 0.785 Saccharolipids 0.785 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 730.257 353 5.885 731124559800910772 731117662599257790 2885 +1 C18H17NO3 [M + H]+ C18H18NO3+ Alkaloids 0.999 Tyrosine alkaloids 0.996 Isoquinoline alkaloids 0.941 Alkaloids and derivatives 0.685 Aporphines 0.503 Aporphines 0.503 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Phenanthrenes and derivatives; Alcohols and polyols; Phenols; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; Aporphines; Quinolines and derivatives; Acetals; Secondary alcohols; Benzoquinolines; Trialkylamines; Benzenoids; Amines; Tertiary amines; Tetrahydroisoquinolines; Aralkylamines; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 296.129 353 5.886 731124535708828489 731117662678949574 2887 +2 C18H15NO2 [M + H]+ C18H16NO2+ Alkaloids 0.998 Tyrosine alkaloids 0.995 Isoquinoline alkaloids 0.947 Organoheterocyclic compounds 0.998 Quinolines and derivatives 0.854 Benzoquinolines 0.886 Benzoquinolines 0.886 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Phenanthrenes and derivatives; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; Quinolines and derivatives; Acetals; Benzoquinolines; Trialkylamines; Benzenoids; Amines; Tertiary amines; Aralkylamines; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 278.118 353 5.889 731125806461313784 731117662716698314 2888 +1 C21H32O6 [M + H]+ C21H33O6+ Terpenoids 0.930 Diterpenoids 0.578 Pimarane and Isopimarane diterpenoids 0.158 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.962 Monosaccharides 0.971 Hexoses 0.855 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 381.228 353 5.891 731125815722337211 731117662754447054 2889 +1 C20H23NO5 [M + H]+ C20H24NO5+ Alkaloids 0.790 Tyrosine alkaloids 0.936 Isoquinoline alkaloids 0.484 Benzenoids 0.999 Phenol ethers 0.911 Anisoles 0.880 Anisoles 0.880 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 358.165 354 5.895 731124525424395013 731117662804778706 2890 +1 C25H26O13 [M + H]+ C25H27O13+ Shikimates and Phenylpropanoids 0.999 Flavonoids 0.986 Flavones 0.996 Phenylpropanoids and polyketides 0.992 Flavonoids 0.931 Flavonoid glycosides 0.916 Flavonoid O-glycosides 0.877 Flavonoid-7-O-glycosides 0.855 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Carboxylic acid derivatives; Flavonoid glycosides; Carboxylic acid esters; Monosaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 1-benzopyrans; Flavonoid-7-O-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 535.146 354 5.896 731125438876702477 731117662842527446 2891 +1 C18H19NO5 [M + H]+ C18H20NO5+ Amino acids and Peptides 0.881 Phenylpropanoids (C6-C3) 0.976 Cinnamic acid amides 0.994 Phenylpropanoids and polyketides 0.890 Cinnamic acids and derivatives 0.902 Hydroxycinnamic acids and derivatives 0.727 Hydroxycinnamic acids and derivatives 0.727 Organic compounds; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 330.134 354 5.897 731125817710437329 731117662884470490 2892 +1 C19H19NO3 [M + H]+ C19H20NO3+ Alkaloids 0.998 Tyrosine alkaloids 1.000 Isoquinoline alkaloids 0.821 Benzenoids 0.998 Phenanthrenes and derivatives 0.848 Phenanthrenes and derivatives 0.848 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Phenanthrenes and derivatives; Phenols; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Aralkylamines; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Coumarans; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 310.144 354 5.898 731125443377190703 731117662926413534 2893 +1 C14H16N4O3 [M + Na]+ C14H16N4NaO3+ Alkaloids 0.771 Nicotinic acid alkaloids 0.381 Pyridine alkaloids 0.380 Organic acids and derivatives 0.985 Carboxylic acids and derivatives 0.947 Amino acids, peptides, and analogues 0.645 Amino acids and derivatives 0.643 Amino acids and derivatives 0.643 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Primary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 311.111 354 5.898 731124527097922331 731117662959967970 2894 +1 C13H20O7 [M + H]+ C13H21O7+ Fatty acids 0.491 Macrolides 0.714 Macrolide lactones 0.926 Organic acids and derivatives 0.962 Carboxylic acids and derivatives 0.964 Dicarboxylic acids and derivatives 0.533 Dicarboxylic acids and derivatives 0.533 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 289.129 354 5.898 731125824865920009 731117662997716710 2895 +1 C20H28N2O7S [M + H]+ C20H29N2O7S+ Amino acids and Peptides 0.503 β-lactams 0.604 Cephalosporins 0.035 Organic acids and derivatives 0.993 Carboxylic acids and derivatives 0.984 Amino acids, peptides, and analogues 0.744 Amino acids and derivatives 0.743 Cysteine and derivatives 0.523 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Thioethers; Carboxylic acid esters; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Sulfenyl compounds; Dialkylthioethers; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Cysteine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 441.170 354 5.899 731124535297786685 731117663035465450 2896 +2 C28H41NO12 [M + H]+ C28H42NO12+ Alkaloids 0.909 Tyrosine alkaloids 0.851 Terpenoid tetrahydroisoquinoline alkaloids 0.183 Organic oxygen compounds 0.998 Organooxygen compounds 0.998 Carbohydrates and carbohydrate conjugates 0.845 Glycosyl compounds 0.775 O-glycosyl compounds 0.752 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Dialkylamines; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Amines; Secondary amines; Aralkylamines; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 584.271 354 5.900 731124587021943832 731117663077408494 2897 +1 C18H17NO6 [M + H]+ C18H18NO6+ Amino acids and Peptides 0.639 Phenylpropanoids (C6-C3) 0.966 Cinnamic acid amides 0.971 Phenylpropanoids and polyketides 0.972 Cinnamic acids and derivatives 0.979 Hydroxycinnamic acids and derivatives 0.910 Hydroxycinnamic acids and derivatives 0.910 Organic compounds; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 344.113 354 5.901 731124541832512347 731117663115157234 2898 +1 C18H17NO5 [M + H]+ C18H18NO5+ Amino acids and Peptides 0.322 Small peptides 0.149 Chalcones 0.058 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.997 Amino acids, peptides, and analogues 0.935 Amino acids and derivatives 0.935 Tyrosine and derivatives 0.709 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Phenols; Anisoles; Hippuric acids and derivatives; Phenethylamines; Amphetamines and derivatives; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; N-acyl-alpha amino acids; Benzenoids; Phenylpropanoic acids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Tyrosine and derivatives; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 328.119 354 5.901 731124593363731502 731117663152905974 2899 +1 C26H19NO5 [M + H]+ C26H20NO5+ Alkaloids 0.966 Tryptophan alkaloids 0.848 Carbazole alkaloids 0.832 Organoheterocyclic compounds 0.994 Indoles and derivatives 0.529 Indoles and derivatives 0.529 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyrroles; Indoles and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 426.134 354 5.903 731124556575490973 731117663228403454 2901 +1 C21H20O11 [M + H]+ C21H21O11+ Shikimates and Phenylpropanoids 0.999 Flavonoids 0.997 Flavones 0.973 Phenylpropanoids and polyketides 0.989 Flavonoids 0.988 Flavonoid glycosides 0.981 Flavonoid O-glycosides 0.986 Flavonoid-7-O-glycosides 0.605 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Hexoses; Monosaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 3'-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 1-benzopyrans; Flavonoid-7-O-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 449.109 354 5.904 731124542054810470 731117663308095238 2903 +1 C19H30O7 [M + Na]+ C19H30NaO7+ Terpenoids 0.982 Apocarotenoids 0.986 Megastigmanes 0.961 Lipids and lipid-like molecules 0.937 Fatty Acyls 0.698 Fatty acyl glycosides 0.674 Alkyl glycosides 0.620 Alkyl glycosides 0.620 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Aldehydes; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Sesquiterpenoids; Acetals; Secondary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Polyols; Cyclic ketones; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 393.189 354 5.904 731124561172448191 731117663345843978 2904 +1 C21H37NO7 [M + H]+ C21H38NO7+ Fatty acids 0.204 Linear polyketides 0.448 Open-chain polyketides 0.279 Organic oxygen compounds 0.999 Organooxygen compounds 0.998 Carbohydrates and carbohydrate conjugates 0.514 Carbohydrates and carbohydrate conjugates 0.514 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Polyols; Amines; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 416.265 354 5.905 731124545221509995 731117663383592718 2905 +1 C26H37N5O9 [M + H]+ C26H38N5O9+ Amino acids and Peptides 0.644 Amino acid glycosides 0.327 Cyanogenic glycosides 0.619 Lipids and lipid-like molecules 0.951 Saccharolipids 0.853 Saccharolipids 0.853 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Nitriles; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 564.266 354 5.905 731125835854996678 731117663425535762 2906 +1 C19H30O7 [M + H]+ C19H31O7+ Terpenoids 0.993 Apocarotenoids 0.991 Megastigmanes 0.983 Lipids and lipid-like molecules 0.908 Fatty Acyls 0.495 Fatty acyl glycosides 0.571 Alkyl glycosides 0.562 Alkyl glycosides 0.562 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Aldehydes; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Sesquiterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Polyols; Cyclic ketones; Fatty acyl glycosides of mono- and disaccharides; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 371.207 354 5.906 731124547440296822 731117663501033242 2908 +1 C13H20O2 [M + H]+ C13H21O2+ Terpenoids 0.990 Sesquiterpenoids 0.873 Eremophilane sesquiterpenoids 0.165 Lipids and lipid-like molecules 0.596 Prenol lipids 0.659 Sesquiterpenoids 0.514 Sesquiterpenoids 0.514 Organic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 209.154 354 5.906 731124561940005834 731117663463284502 2907 +1 C12H14O4 [M + H]+ C12H15O4+ Shikimates and Phenylpropanoids 0.679 Phenylpropanoids (C6-C3) 0.960 Cinnamic acids and derivatives 0.914 Benzenoids 0.994 Phenol ethers 0.981 Anisoles 0.978 Anisoles 0.978 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 223.097 355 5.909 731124550716048257 731117663538781982 2909 +1 C19H32O7 [M + H3N + H]+ C19H36NO7+ Terpenoids 0.994 Apocarotenoids 0.978 Megastigmanes 0.961 Lipids and lipid-like molecules 0.953 Fatty Acyls 0.548 Fatty acyl glycosides 0.601 Alkyl glycosides 0.612 Alkyl glycosides 0.612 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Aldehydes; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Sesquiterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Polyols; Cyclic ketones; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 390.250 355 5.910 731124555413668749 731117663580725026 2910 +1 C19H32O7 [M + H]+ C19H33O7+ Terpenoids 0.994 Apocarotenoids 0.954 Megastigmanes 0.875 Lipids and lipid-like molecules 0.963 Fatty Acyls 0.648 Fatty acyl glycosides 0.702 Alkyl glycosides 0.699 Alkyl glycosides 0.699 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Aldehydes; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Sesquiterpenoids; Acetals; Secondary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Polyols; Cyclic ketones; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 373.223 355 5.910 731124558815249320 731117663618473766 2911 +1 C35H46N2O9 [M + K]+ C35H46KN2O9+ Amino acids and Peptides 0.832 Macrolides 0.317 Antimycins 0.140 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.918 Amino acids and derivatives 0.913 N-acyl-alpha amino acids and derivatives 0.849 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Lactones; Alpha amino acids and derivatives; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 677.283 355 5.911 731124632953767139 731117663660416810 2912 +1 C19H19NO2 [M + H]+ C19H20NO2+ Alkaloids 0.993 Tyrosine alkaloids 0.998 Isoquinoline alkaloids 0.789 Alkaloids and derivatives 0.718 6,6a-secoaporphines 0.703 6,6a-secoaporphines 0.703 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Phenanthrenes and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tertiary amines; 6,6a-secoaporphines; Aralkylamines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 294.150 355 5.913 731124635176748270 731117663702359854 2913 +1 C21H39NO7 [M + H]+ C21H40NO7+ Polyketides 0.256 Linear polyketides 0.454 Open-chain polyketides 0.432 Lipids and lipid-like molecules 0.749 Fatty Acyls 0.674 Fatty Acyls 0.674 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Secondary alcohols; Carbonyl compounds; Polyols; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 418.281 355 5.916 731124638246978810 731117663744302898 2914 +1 C19H32O7 [M + Na]+ C19H32NaO7+ Terpenoids 0.959 Apocarotenoids 0.942 Megastigmanes 0.916 Lipids and lipid-like molecules 0.905 Fatty Acyls 0.615 Fatty acyl glycosides 0.605 Fatty acyl glycosides of mono- and disaccharides 0.594 Fatty acyl glycosides of mono- and disaccharides 0.594 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Aldehydes; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Sesquiterpenoids; Acetals; Secondary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyclic ketones; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 395.205 355 5.917 731124596484293713 731117663782051638 2915 +1 C19H29N5O4 [M + H]+ C19H30N5O4+ Amino acids and Peptides 0.496 Small peptides 0.565 Tripeptides 0.474 Organic acids and derivatives 0.931 Carboxylic acids and derivatives 0.877 Amino acids, peptides, and analogues 0.696 Amino acids and derivatives 0.693 Amino acids and derivatives 0.693 Organic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Primary carboxylic acid amides; Carbonyl compounds; Amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 392.229 355 5.918 731124568088855515 731117663903686466 2918 +1 C16H26O8 [M + Na]+ C16H26NaO8+ Fatty acids 0.681 Fatty acyl glycosides 0.906 Fatty acyl glycosides of mono- and disaccharides 0.730 Lipids and lipid-like molecules 0.893 Fatty Acyls 0.845 Fatty acyl glycosides 0.572 Fatty acyl glycosides of mono- and disaccharides 0.537 Fatty acyl glycosides of mono- and disaccharides 0.537 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Hydroxy fatty acids; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Carbonyl compounds; Heterocyclic fatty acids; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 369.152 355 5.918 731124597683864682 731117663865937726 2917 +1 C16H26O8 [M + H3N + H]+ C16H30NO8+ Terpenoids 0.883 Monoterpenoids 0.743 Secoiridoid monoterpenoids 0.643 Lipids and lipid-like molecules 0.932 Prenol lipids 0.764 Terpene glycosides 0.635 Terpene glycosides 0.635 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hexoses; Monosaccharides; Monoterpenoids; Monocyclic monoterpenoids; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Polyols; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 364.197 355 5.918 731124641795360006 731117663823994682 2916 +1 C21H27NO9 [M + H]+ C21H28NO9+ Alkaloids 0.434 Amino acid glycosides 0.723 Cyanogenic glycosides 0.704 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.992 Monosaccharides 0.969 Hexoses 0.874 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 438.177 355 5.919 731124571863729138 731117663991766858 2920 +1 C13H22O2 [M + H]+ C13H23O2+ Terpenoids 0.972 Sesquiterpenoids 0.685 Apocarotenoids(ε-) 0.084 Lipids and lipid-like molecules 0.636 Prenol lipids 0.525 Prenol lipids 0.525 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organooxygen compounds; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 211.170 355 5.921 731124572337685502 731117664037904206 2921 +1 C25H31NO11 [M + H]+ C25H32NO11+ Amino acids and Peptides 0.334 Amino acid glycosides 0.186 Cyanogenic glycosides 0.452 Lipids and lipid-like molecules 0.937 Saccharolipids 0.982 Saccharolipids 0.982 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 522.198 355 5.924 731124581640651777 731117664079847250 2922 +1 C38H55NO12 [M + H]+ C38H56NO12+ Alkaloids 0.927 Tyrosine alkaloids 0.995 Isoquinoline alkaloids 0.307 Organic acids and derivatives 0.939 Carboxylic acids and derivatives 0.935 Amino acids, peptides, and analogues 0.599 Amino acids and derivatives 0.601 Amino acids and derivatives 0.601 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Trialkylamines; Polyols; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 718.381 355 5.925 731124596509459548 731117664117595990 2923 +1 C24H19N5O7 [M + K]+ C24H19KN5O7+ Alkaloids 0.992 Tryptophan alkaloids 0.976 Carbazole alkaloids 0.931 Organoheterocyclic compounds 0.998 Indoles and derivatives 0.828 Carbazoles 0.795 Pyrrolocarbazoles 0.946 Indolocarbazoles 0.860 Organic compounds; Organoheterocyclic compounds; Pyrroles; Alcohols and polyols; Carbazoles; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Pyrroloindoles; Isoindoles and derivatives; Isoindolones; Pyrrolocarbazoles; Indolocarbazoles; Benzenoids; Isoindolines; Indoles; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Pyrrolo[2,3-a]carbazoles; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 528.093 356 5.926 731124697738986992 731117664159539034 2924 +1 C20H31N5O8 [M + Na]+ C20H31N5NaO8+ Carbohydrates 0.734 Nucleosides 0.853 Purine nucleosides 0.726 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.950 Glycosyl compounds 0.901 Glycosylamines 0.850 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrimidines and pyrimidine derivatives; Imidazoles; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Nucleosides, nucleotides, and analogues; Organooxygen compounds; Azoles; Monosaccharides; Secondary alcohols; Oxolanes; Glycosyl compounds; Glycosylamines; Benzene and substituted derivatives; Polyols; Substituted imidazoles; N-substituted imidazoles; Amines; Primary amines; 1,2-diols; Imidolactams; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 492.208 356 5.926 731124750704658249 731117664197287774 2925 +1 C21H30O12 [M + Na]+ C21H30NaO12+ Shikimates and Phenylpropanoids 0.889 Phenylpropanoids (C6-C3) 0.694 Cinnamic acids and derivatives 0.522 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.996 Glycosyl compounds 0.985 Phenolic glycosides 0.887 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; Phenoxy compounds; Chemical entities 497.163 356 5.927 731124614435914924 731117664276979558 2927 +1 C15H16O5 [M + H]+ C15H17O5+ Shikimates and Phenylpropanoids 0.690 Coumarins 0.758 Chromones 0.307 Organoheterocyclic compounds 0.874 Benzopyrans 0.678 1-benzopyrans 0.659 1-benzopyrans 0.659 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Pyranones and derivatives; Carbonyl compounds; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 277.108 356 5.927 731124822494365839 731117664235036514 2926 +4 C29H24Cl2N4O9 [M + H]+ C29H25Cl2N4O9+ Alkaloids 0.581 Tryptophan alkaloids 0.828 Carbazole alkaloids 0.907 Organoheterocyclic compounds 0.997 Indoles and derivatives 0.638 Carbazoles 0.512 Pyrrolocarbazoles 0.844 Indolocarbazoles 0.783 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrroles; Alcohols and polyols; Carbazoles; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl chlorides; Carboxylic acid derivatives; Carboxylic acid esters; Organochlorides; Secondary alcohols; Pyrroloindoles; Isoindoles and derivatives; Isoindolones; Carbonyl compounds; Pyrrolocarbazoles; Indolocarbazoles; Glycosyl compounds; Substituted pyrroles; Benzenoids; Isoindolines; Indoles; Aryl halides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; N-alkylindoles; Pyrrolo[2,3-a]carbazoles; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 643.099 356 5.929 731124754425005940 731117664314728298 2928 +1 C20H27NO7 [M + H]+ C20H28NO7+ Amino acids and Peptides 0.939 Amino acid glycosides 0.977 Cyanogenic glycosides 0.982 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.989 Monosaccharides 0.946 Hexoses 0.819 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 394.187 356 5.930 731125445679863622 731117664394420082 2930 +1 C16H19NO6 [M + H]+ C16H20NO6+ Alkaloids 0.472 Phenylpropanoids (C6-C3) 0.268 Pyrrolidine alkaloids 0.177 Benzenoids 0.982 Phenol ethers 0.955 Anisoles 0.938 Anisoles 0.938 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 322.129 356 5.931 731124599596467328 731117664427974518 2931 +1 C11H12O4 [M + H]+ C11H13O4+ Shikimates and Phenylpropanoids 0.951 Coumarins 0.926 Isocoumarins 0.705 Organoheterocyclic compounds 0.852 Benzopyrans 0.643 Benzopyrans 0.643 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Pyranones and derivatives; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 209.081 356 5.931 731124606303159435 731117664469917562 2932 +1 C26H28O13 [M + Na]+ C26H28NaO13+ Shikimates and Phenylpropanoids 0.741 Polycyclic aromatic polyketides 0.424 Anthraquinones and anthrones 0.529 Phenylpropanoids and polyketides 0.836 Isoflavonoids 0.404 Isoflav-2-enes 0.487 Isoflavones 0.516 Isoflavones 0.516 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Anthraquinones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Pyranones and derivatives; Isoflavones; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 571.143 356 5.932 731124779456612302 731117664507666302 2933 +1 C28H42O15 [M + H]+ C28H43O15+ Terpenoids 0.678 Apocarotenoids 0.726 Secoiridoid monoterpenoids 0.741 Lipids and lipid-like molecules 0.903 Saccharolipids 0.908 Saccharolipids 0.908 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 619.261 356 5.932 731124831814109372 731117664545415042 2934 +1 C18H26N2O6 [M + H]+ C18H27N2O6+ Alkaloids 0.767 Tyrosine alkaloids 0.334 Phenylethylamines 0.072 Benzenoids 0.994 Benzene and substituted derivatives 0.945 Methoxybenzenes 0.962 Dimethoxybenzenes 0.594 Dimethoxybenzenes 0.594 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 367.187 356 5.932 731124610950448278 731117664637689734 2935 +1 C18H26N2O5 [M + H]+ C18H27N2O5+ Amino acids and Peptides 0.674 Ornithine alkaloids 0.369 Pyrrolidine alkaloids 0.047 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.985 Amino acids, peptides, and analogues 0.707 Amino acids and derivatives 0.705 Amino acids and derivatives 0.705 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 351.192 356 5.935 731124612892411041 731117664738353038 2938 +1 C19H20O5 [M + H]+ C19H21O5+ Shikimates and Phenylpropanoids 0.997 Flavonoids 0.922 Chalcones 0.773 Phenylpropanoids and polyketides 0.957 Linear 1,3-diarylpropanoids 0.743 Chalcones and dihydrochalcones 0.685 Chalcones and dihydrochalcones 0.685 Organic compounds; Ketones; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Chalcones and dihydrochalcones; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Linear 1,3-diarylpropanoids; Cinnamylphenols; Aryl ketones; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 329.139 356 5.935 731124619968201911 731117664818044822 2940 +1 C22H32O12 [M + Na]+ C22H32NaO12+ Shikimates and Phenylpropanoids 0.803 Monoterpenoids 0.452 Cinnamic acids and derivatives 0.231 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.999 Glycosyl compounds 0.992 Phenolic glycosides 0.944 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; Phenoxy compounds; Chemical entities 511.179 356 5.935 731124643615687972 731117664855793562 2941 +1 C19H20O5 [M + H3N + H]+ C19H24NO5+ Shikimates and Phenylpropanoids 0.996 Diarylheptanoids 0.504 Linear diarylheptanoids 0.100 Benzenoids 0.999 Phenols 0.854 Methoxyphenols 0.683 Methoxyphenols 0.683 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 346.165 356 5.935 731124790747678700 731117664692215690 2937 +2 C38H51N3O11 [M + K]+ C38H51KN3O11+ Amino acids and Peptides 0.516 Macrolides 0.217 Yohimbine-like alkaloids 0.043 Organic acids and derivatives 0.987 Carboxylic acids and derivatives 0.980 Amino acids, peptides, and analogues 0.760 Amino acids and derivatives 0.759 Amino acids and derivatives 0.759 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 764.313 356 5.935 731124837430282451 731117664776101778 2939 +2 C19H30N2O12 [M + H]+ C19H31N2O12+ Amino acids and Peptides 0.477 Phenylpropanoids (C6-C3) 0.710 Cinnamic acids and derivatives 0.403 Organic acids and derivatives 0.996 Carboxylic acids and derivatives 0.989 Amino acids, peptides, and analogues 0.515 Amino acids and derivatives 0.515 Amino acids and derivatives 0.515 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Styrenes; Coumaric acids and derivatives; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Amino acids and derivatives; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Cyclic alcohols and derivatives; Hydroxycinnamic acids and derivatives; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 479.185 356 5.935 731126067477048626 731117664931291042 2943 +1 C21H33NO11 [M + H]+ C21H34NO11+ Amino acids and Peptides 0.959 Amino acid glycosides 0.989 Cyanogenic glycosides 0.989 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.998 Glycosyl compounds 0.991 Cyanogenic glycosides 0.718 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Cyanogenic glycosides; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 476.213 356 5.936 731124659801507142 731117664969039782 2944 +2 C33H40N2O9 [M + H]+ C33H41N2O9+ Alkaloids 0.951 Tyrosine alkaloids 0.982 Isoquinoline alkaloids 0.607 Organoheterocyclic compounds 0.734 Tetrahydroisoquinolines 0.635 Tetrahydroisoquinolines 0.635 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tetrahydroisoquinolines; Aralkylamines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 609.282 356 5.937 731124704277906951 731117665006788522 2945 +3 C17H15N5O [M + Na]+ C17H15N5NaO+ Alkaloids 0.766 Tryptophan alkaloids 0.127 Carboline alkaloids 0.080 Benzenoids 0.942 Benzene and substituted derivatives 0.722 Benzene and substituted derivatives 0.722 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 328.116 356 5.938 731124644479714609 731117665086480306 2947 +1 C16H19NO5 [M + H]+ C16H20NO5+ Alkaloids 0.599 Phenylpropanoids (C6-C3) 0.611 Cinnamic acid amides 0.457 Phenylpropanoids and polyketides 0.777 Cinnamic acids and derivatives 0.768 Cinnamic acids and derivatives 0.768 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid imides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dicarboximides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 306.134 356 5.938 731124660615202128 731117665048731566 2946 +2 C22H32O12 [M + H3N + H]+ C22H36NO12+ Shikimates and Phenylpropanoids 0.951 Phenylpropanoids (C6-C3) 0.374 Cinnamic acids and derivatives 0.330 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.999 Glycosyl compounds 0.990 Phenolic glycosides 0.842 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; Phenoxy compounds; Chemical entities 506.224 356 5.940 731124720715384451 731117665124229046 2948 +1 C19H29N5O9 [M + H]+ C19H30N5O9+ Carbohydrates 0.950 Nucleosides 0.881 Purine nucleosides 0.500 Organic oxygen compounds 1.000 Organooxygen compounds 0.987 Carbohydrates and carbohydrate conjugates 0.824 Glycosyl compounds 0.763 Glycosylamines 0.844 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrimidines and pyrimidine derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Nucleosides, nucleotides, and analogues; Organooxygen compounds; Guanidines; Aminopyrimidines and derivatives; Diazines; Pentoses; Monosaccharides; Secondary alcohols; Glycosyl compounds; Glycosylamines; Benzene and substituted derivatives; Polyols; Substituted imidazoles; N-substituted imidazoles; Benzenoids; Amines; Primary amines; Organic 1,3-dipolar compounds; Propargyl-type 1,3-dipolar organic compounds; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 472.202 356 5.940 731124672212452733 731117665161977786 2949 +1 C19H35NO10 [M + H]+ C19H36NO10+ Amino acids and Peptides 0.991 Amino acid glycosides 0.999 Cyanogenic glycosides 0.999 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.991 Glycosyl compounds 0.959 Cyanogenic glycosides 0.879 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 438.234 357 5.944 731124727703094978 731117665245863874 2951 +1 C29H47N5O12 [M + H]+ C29H48N5O12+ Fatty acids 0.574 Amino acid glycosides 0.517 Cyanogenic glycosides 0.598 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.920 Glycosyl compounds 0.754 O-glycosyl compounds 0.649 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 658.328 357 5.946 731124685080577457 731117665384275910 2952 +1 C17H21NO7 [M + H]+ C17H22NO7+ Amino acids and Peptides 0.637 Phenylpropanoids (C6-C3) 0.763 Cinnamic acid amides 0.119 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.882 Amino acids and derivatives 0.877 Alpha amino acid esters 0.729 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Styrenes; Coumaric acids and derivatives; Alpha amino acids and derivatives; Phenols; Catechols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Amino acids and derivatives; Alpha amino acid esters; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acid esters; Benzenediols; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Methyl esters; Cinnamic acid esters; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 352.139 357 5.955 731124665350571366 731117665422024650 2953 +1 C19H29NO8 [M + H]+ C19H30NO8+ Alkaloids 0.425 Ornithine alkaloids 0.629 Pyrrolidine alkaloids 0.050 Organic acids and derivatives 0.984 Carboxylic acids and derivatives 0.985 Amino acids, peptides, and analogues 0.622 Amino acids and derivatives 0.625 Amino acids and derivatives 0.625 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Fatty amides; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 400.197 357 5.956 731124691573360101 731117665459773390 2954 +1 C18H24N2O5S [M + H]+ C18H25N2O5S+ Amino acids and Peptides 0.296 Small peptides 0.233 Dipeptides 0.312 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.992 Amino acids, peptides, and analogues 0.941 Amino acids and derivatives 0.939 N-acyl-alpha amino acids and derivatives 0.536 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Amino acids, peptides, and analogues; Benzenesulfonamides; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Benzamides; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organosulfonic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Sulfonyls; N-acyl-alpha amino acids and derivatives; Thioethers; Carboxylic acids; Organosulfonamides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Sulfenyl compounds; Dialkylthioethers; Organic oxides; Methoxybenzenes; Azacyclic compounds; Methionine and derivatives; Hydrocarbon derivatives; Benzenesulfonyl compounds; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 381.149 358 5.960 731124668441773425 731117665501716434 2955 +1 C16H21NO5 [M + H]+ C16H22NO5+ Alkaloids 0.973 Tyrosine alkaloids 0.750 Pyrrolidine alkaloids 0.543 Benzenoids 0.988 Phenol ethers 0.886 Anisoles 0.842 Anisoles 0.842 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 308.150 358 5.964 731124675823748489 731117665585602522 2957 +1 C13H15NO3 [M + Na]+ C13H15NNaO3+ Alkaloids 0.524 Nicotinic acid alkaloids 0.062 Pyridine alkaloids 0.061 Benzenoids 0.890 Benzene and substituted derivatives 0.706 Benzene and substituted derivatives 0.706 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 256.095 358 5.964 731124728202217165 731117665539465174 2956 +1 C13H15NO3 [M - H2O + H]+ C13H14NO2+ Amino acids and Peptides 0.887 Small peptides 0.645 Dipeptides 0.306 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.558 Amino acids and derivatives 0.556 Amino acids and derivatives 0.556 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Lactams; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Pyrrolidones; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Pyrrolidine-2-ones; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 216.102 358 5.967 731124676331259284 731117665623351262 2958 +1 C14H22N6O5 [M + H]+ C14H23N6O5+ Carbohydrates 0.763 Nucleosides 0.755 Purine nucleosides 0.783 Organoheterocyclic compounds 0.965 Imidazopyrimidines 0.871 Purines and purine derivatives 0.864 Purines and purine derivatives 0.864 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Imidazoles; Purines and purine derivatives; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Diazines; Imidazopyrimidines; Substituted imidazoles; N-substituted imidazoles; Amines; Primary amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 355.173 358 5.972 731124678684263835 731117665661100002 2959 +1 C22H36O11 [M + H]+ C22H37O11+ Fatty acids 0.669 Fatty acyl glycosides 0.875 Fatty acyl glycosides of mono- and disaccharides 0.687 Lipids and lipid-like molecules 0.987 Saccharolipids 0.972 Saccharolipids 0.972 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 477.234 358 5.972 731124881290119676 731117665698848742 2960 +2 C33H36N2O7 [M + H]+ C33H37N2O7+ Amino acids and Peptides 0.599 Small peptides 0.043 Dipeptides 0.019 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.986 Amino acids, peptides, and analogues 0.714 Amino acids and derivatives 0.707 Alpha amino acids and derivatives 0.674 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 573.262 358 5.972 731124793297815560 731117665740791786 2961 +1 C22H36O11 [M + H3N + H]+ C22H40NO11+ Terpenoids 0.824 Monoterpenoids 0.691 Pinane monoterpenoids 0.309 Lipids and lipid-like molecules 0.908 Prenol lipids 0.804 Terpene glycosides 0.643 Terpene glycosides 0.643 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Disaccharides; Monoterpenoids; Monocyclic monoterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 494.260 358 5.975 731124689081943499 731117665816289266 2963 +1 C22H31NO13 [M + H]+ C22H32NO13+ Amino acids and Peptides 0.934 Amino acid glycosides 0.970 Cyanogenic glycosides 0.984 Lipids and lipid-like molecules 0.394 Saccharolipids 0.603 Saccharolipids 0.603 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Nitriles; Carboxylic acid derivatives; Carboxylic acid esters; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Cyanogenic glycosides; Benzenoids; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 518.188 358 5.975 731124702449190395 731117665858232310 2964 +1 C12H18O9 [M + H]+ C12H19O9+ Carbohydrates 0.736 Saccharides 0.816 Disaccharides 0.594 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.993 Monosaccharides 0.773 Hexoses 0.613 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Monocarboxylic acids and derivatives; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 307.103 359 5.976 731124708790978065 731117665895981050 2965 +1 C22H36O11 [M + Na]+ C22H36NaO11+ Terpenoids 0.642 Apocarotenoids 0.922 Megastigmanes 0.804 Lipids and lipid-like molecules 0.998 Saccharolipids 0.987 Saccharolipids 0.987 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Short-chain hydroxy acids and derivatives; Organooxygen compounds; Fatty acid esters; Branched fatty acids; Hydroxy fatty acids; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Fatty acyl glycosides; Carbonyl compounds; Heterocyclic fatty acids; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Methyl-branched fatty acids; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 499.216 359 5.976 731124720983819914 731117665933729790 2966 +1 C16H35NO4 [M + H]+ C16H36NO4+ Alkaloids 0.831 Ornithine alkaloids 0.678 Pyrrolidine alkaloids 0.307 Organic nitrogen compounds 1.000 Organonitrogen compounds 0.999 Amines 0.877 Amines 0.877 Organic compounds; Organonitrogen compounds; Organooxygen compounds; Amines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 306.263 359 5.977 731124793956321300 731117665975672834 2967 +1 C22H36O11 [M - H4O2 + H]+ C22H33O9+ Terpenoids 0.890 Sesquiterpenoids 0.468 Megastigmanes 0.380 Lipids and lipid-like molecules 0.901 Prenol lipids 0.769 Terpene glycosides 0.638 Terpene glycosides 0.638 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Monosaccharides; Sesquiterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 441.212 359 5.978 731124763832829842 731117666046976006 2968 +1 C15H19NO5 [M + H]+ C15H20NO5+ Alkaloids 0.421 Coumarins 0.263 Simple coumarins 0.119 Benzenoids 0.998 Benzene and substituted derivatives 0.628 Benzoic acids and derivatives 0.506 Benzoic acids and derivatives 0.506 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; N-alkylpyrrolidines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 294.134 359 5.980 731124715111794238 731117666088919050 2970 +1 C19H31NO7 [M + H]+ C19H32NO7+ Alkaloids 0.523 Lysine alkaloids 0.432 Piperidine alkaloids 0.499 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.986 Monosaccharides 0.925 Hexoses 0.721 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Tertiary carboxylic acid amides; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 386.218 359 5.983 731124723508790944 731117666126667790 2971 +1 C19H32N2O [M + H]+ C19H33N2O+ Alkaloids 0.605 Lysine alkaloids 0.384 Quinolizidine alkaloids 0.135 Lipids and lipid-like molecules 0.504 Lipids and lipid-like molecules 0.504 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Acetamides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 305.259 359 5.984 731124715665442377 731117666168610834 2972 +1 C16H15NO3 [M + H]+ C16H16NO3+ Shikimates and Phenylpropanoids 0.808 Flavonoids 0.723 Flavanones 0.202 Benzenoids 0.998 Phenol ethers 0.671 Anisoles 0.564 Anisoles 0.564 Organic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl ketones; Aryl alkyl ketones; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 270.113 359 5.985 731124834288748743 731117666206359574 2973 +1 C15H17NO5 [M - H2O + H]+ C15H16NO4+ Alkaloids 0.843 Lysine alkaloids 0.522 Piperidine alkaloids 0.287 Benzenoids 0.991 Phenol ethers 0.813 Anisoles 0.811 Anisoles 0.811 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Lactams; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Pyrrolidones; Carboxylic acids; Carboxylic acid imides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Pyrrolidine-2-ones; Dicarboximides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 274.108 359 5.985 731124717187974735 731117666244108314 2974 +1 C17H24N2O5 [M + H]+ C17H25N2O5+ Amino acids and Peptides 0.957 Small peptides 0.891 Dipeptides 0.766 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.950 Amino acids and derivatives 0.948 N-acyl-alpha amino acids and derivatives 0.757 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Glutamic acid and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 337.176 359 5.985 731124719809414757 731117666319605794 2976 +1 C15H17NO5 [M + Na]+ C15H17NNaO5+ Alkaloids 0.543 Ornithine alkaloids 0.086 Piperidine alkaloids 0.067 Benzenoids 0.963 Benzene and substituted derivatives 0.941 Benzoyl derivatives 0.571 Benzoyl derivatives 0.571 Organic compounds; Lipids and lipid-like molecules; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 314.100 359 5.985 731124730496501462 731117666281857054 2975 +1 C15H27NO9 [M + H]+ C15H28NO9+ Amino acids and Peptides 0.997 Amino acid glycosides 1.000 Cyanogenic glycosides 1.000 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.990 Glycosyl compounds 0.921 Cyanogenic glycosides 0.969 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 366.176 359 5.985 731124732987918060 731117666357354534 2977 +1 C17H25NO9 [M + H]+ C17H26NO9+ Amino acids and Peptides 0.348 Amino acid glycosides 0.252 Cyanogenic glycosides 0.307 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.502 Monosaccharides 0.511 Monosaccharides 0.511 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Secondary alcohols; Carbonyl compounds; Polyols; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 388.161 359 5.987 731124745184954162 731117666437046318 2979 +1 C16H24N2O4 [M + H]+ C16H25N2O4+ Amino acids and Peptides 0.942 Small peptides 0.921 Dipeptides 0.826 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.954 Amino acids and derivatives 0.953 Alpha amino acids and derivatives 0.898 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Amines; Pyrrolidine-2-ones; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 309.182 359 5.987 731124795810203685 731117666474795058 2980 +3 C24H31N5O3 [M + H]+ C24H32N5O3+ Alkaloids 0.685 Pseudoalkaloids (transamidation) 0.184 Purine alkaloids 0.141 Benzenoids 0.994 Phenol ethers 0.921 Anisoles 0.816 Anisoles 0.816 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Diazines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 438.250 359 5.987 731124726419637945 731117666512543798 2981 +1 C16H10N2O4 [M + H]+ C16H11N2O4+ Polyketides 0.894 Polycyclic aromatic polyketides 0.900 Anthraquinones and anthrones 0.937 Benzenoids 0.996 Anthracenes 0.888 Anthraquinones 0.759 Anthraquinones 0.759 Organic compounds; Organoheterocyclic compounds; Anthracenes; Ketones; Anthraquinones; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzenoids; Amines; Aryl ketones; Vinylogous amides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 295.072 359 5.987 731124734753720055 731117666554486842 2982 +1 C21H28O7 [M - H2O + H]+ C21H27O6+ Shikimates and Phenylpropanoids 0.999 Lignans 0.995 Dibenzylbutane lignans 0.810 Lignans, neolignans and related compounds 0.959 Furanoid lignans 0.567 Tetrahydrofuran lignans 0.630 Tetrahydrofuran lignans 0.630 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Primary alcohols; Organooxygen compounds; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Secondary alcohols; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 375.181 359 5.987 731124743473678119 731117666592235582 2983 +1 C20H31NO10 [M + H]+ C20H32NO10+ Amino acids and Peptides 0.870 Amino acid glycosides 0.867 Cyanogenic glycosides 0.955 Lipids and lipid-like molecules 0.942 Saccharolipids 0.958 Saccharolipids 0.958 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Nitriles; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 446.203 359 5.990 731124725559805611 731117666629984322 2984 +1 C26H34N4O10S [M + H]+ C26H35N4O10S+ Amino acids and Peptides 0.616 Oligopeptides 0.554 Linear peptides 0.259 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.987 Amino acids, peptides, and analogues 0.776 Amino acids and derivatives 0.768 N-acyl-alpha amino acids and derivatives 0.556 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Carboxylic acid esters; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 595.208 360 5.993 731124747860920125 731117666667733062 2985 +1 C14H17NO4 [M + H]+ C14H18NO4+ Shikimates and Phenylpropanoids 0.553 Coumarins 0.478 Simple coumarins 0.230 Benzenoids 0.995 Phenol ethers 0.946 Anisoles 0.927 Anisoles 0.927 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; N-acylpyrrolidines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 264.123 360 5.999 731124732945975009 731117666709676106 2986 +1 C30H47N5O15 [M + K]+ C30H47KN5O15+ Alkaloids 0.449 Ornithine alkaloids 0.200 Cyclic peptides 0.081 Organic acids and derivatives 0.976 Carboxylic acids and derivatives 0.962 Amino acids, peptides, and analogues 0.559 Amino acids and derivatives 0.555 Amino acids and derivatives 0.555 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 756.272 360 6.000 731124785861314527 731117666747424846 2987 +1 C15H17NO4 [M + H]+ C15H18NO4+ Alkaloids 0.639 Phenylpropanoids (C6-C3) 0.777 Cinnamic acid amides 0.627 Phenylpropanoids and polyketides 0.890 Cinnamic acids and derivatives 0.911 Cinnamic acids and derivatives 0.911 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; N-acylpyrrolidines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 276.124 360 6.001 731124791452321788 731117666785173586 2988 +1 C14H15NO4 [M + H]+ C14H16NO4+ Shikimates and Phenylpropanoids 0.384 Coumarins 0.313 Simple coumarins 0.324 Benzenoids 0.991 Phenol ethers 0.877 Anisoles 0.808 Anisoles 0.808 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 262.108 360 6.003 731130429519691142 731117666822922326 2989 +4 C7H15N7O2S [M + Na]+ C7H15N7NaO2S+ Alkaloids 0.905 Histidine alkaloids 0.627 Imidazole alkaloids 0.626 Organoheterocyclic compounds 0.901 Azoles 0.615 Azoles 0.615 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Organonitrogen compounds; Organooxygen compounds; Guanidines; Azoles; Thioethers; Sulfenyl compounds; Dialkylthioethers; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 284.090 360 6.003 731130430736039316 731117666860671066 2990 +1 C14H17NO4 [M + Na]+ C14H17NNaO4+ Alkaloids 0.981 Lysine alkaloids 0.962 Piperidine alkaloids 0.950 Organoheterocyclic compounds 0.993 Benzodioxoles 0.974 Benzodioxoles 0.974 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 286.106 360 6.007 731124735231870722 731117666940362850 2992 +1 C14H17NO4 [M - H2O + H]+ C14H16NO3+ Alkaloids 0.925 Ornithine alkaloids 0.440 Pyrrolidine alkaloids 0.866 Benzenoids 0.998 Phenol ethers 0.989 Anisoles 0.970 Anisoles 0.970 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Lactams; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Pyrrolidones; Carboxylic acids; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Pyrrolidine-2-ones; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 246.113 360 6.008 731124735449974541 731117666978111590 2993 +1 C18H19NO5 [M + H]+ C18H20NO5+ Amino acids and Peptides 0.906 Phenylpropanoids (C6-C3) 0.986 Cinnamic acid amides 0.995 Phenylpropanoids and polyketides 0.980 Cinnamic acids and derivatives 0.983 Hydroxycinnamic acids and derivatives 0.891 Hydroxycinnamic acids and derivatives 0.891 Organic compounds; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 330.134 361 6.009 731124735999428369 731117667020054634 2994 +1 C24H35N5O10 [M + Na]+ C24H35N5NaO10+ Amino acids and Peptides 0.945 Amino acid glycosides 0.863 Cyanogenic glycosides 0.944 Lipids and lipid-like molecules 0.791 Saccharolipids 0.849 Saccharolipids 0.849 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Nitriles; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 576.230 361 6.010 731124822934767770 731117667057803374 2995 +1 C14H18N4O4 [M + Na]+ C14H18N4NaO4+ Amino acids and Peptides 0.867 Phenylpropanoids (C6-C3) 0.987 Cinnamic acid amides 0.930 Phenylpropanoids and polyketides 0.940 Cinnamic acids and derivatives 0.956 Hydroxycinnamic acids and derivatives 0.852 Hydroxycinnamic acids and derivatives 0.852 Organic compounds; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 329.122 361 6.012 731124741846288156 731117667095552114 2996 +1 C18H17NO5 [M + Na]+ C18H17NNaO5+ Shikimates and Phenylpropanoids 0.367 Phenylpropanoids (C6-C3) 0.321 Cinnamic acid amides 0.194 Organic acids and derivatives 0.996 Carboxylic acids and derivatives 0.990 Amino acids, peptides, and analogues 0.346 Amino acids and derivatives 0.342 N-acyl-alpha amino acids and derivatives 0.522 Organic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 350.100 361 6.012 731130435140058589 731117667133300854 2997 +1 C25H32N4O9S [M + H]+ C25H33N4O9S+ Amino acids and Peptides 0.449 Phenylpropanoids (C6-C3) 0.436 Cinnamic acids and derivatives 0.197 Organic acids and derivatives 0.996 Carboxylic acids and derivatives 0.984 Amino acids, peptides, and analogues 0.736 Amino acids and derivatives 0.731 Alpha amino acid amides 0.531 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Amino acids, peptides, and analogues; Styrenes; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Phenol ethers; Benzenoids; N-arylamides; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Methoxyanilines; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 565.197 361 6.012 731124796137359408 731117667175243898 2998 +1 C15H17NO5 [M + H]+ C15H18NO5+ Alkaloids 0.560 Coumarins 0.181 Simple coumarins 0.318 Benzenoids 0.989 Phenol ethers 0.947 Anisoles 0.949 Anisoles 0.949 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 292.119 361 6.013 731124752944416600 731117667212992638 2999 +1 C18H17NO5 [M + H]+ C18H18NO5+ Amino acids and Peptides 0.930 Phenylpropanoids (C6-C3) 0.991 Cinnamic acid amides 0.997 Phenylpropanoids and polyketides 0.980 Cinnamic acids and derivatives 0.983 Hydroxycinnamic acids and derivatives 0.890 Hydroxycinnamic acids and derivatives 0.890 Organic compounds; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 328.119 361 6.013 731124754303371107 731117667250741378 3000 +1 C25H38N2O5 [M + H]+ C25H39N2O5+ Alkaloids 0.450 Tyrosine alkaloids 0.288 Isoquinoline alkaloids 0.045 Organic acids and derivatives 0.968 Carboxylic acids and derivatives 0.966 Amino acids, peptides, and analogues 0.920 Amino acids and derivatives 0.919 Alpha amino acid esters 0.600 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Alpha amino acid esters; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Valine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 447.285 361 6.014 731124796506458171 731117667288490118 3001 +1 C30H30N4O5 [M + H]+ C30H31N4O5+ Alkaloids 0.709 Nicotinic acid alkaloids 0.346 Pyridine alkaloids 0.348 Organoheterocyclic compounds 0.998 Pyridines and derivatives 0.978 Pyridinecarboxylic acids and derivatives 0.807 Pyridinecarboxylic acids and derivatives 0.807 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Pyridinecarboxylic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 527.229 361 6.014 731124824981588133 731117667368181902 3003 +1 C14H17NO5S [M + H]+ C14H18NO5S+ Amino acids and Peptides 0.403 Coumarins 0.356 Simple coumarins 0.134 Benzenoids 0.981 Phenol ethers 0.719 Anisoles 0.684 Anisoles 0.684 Organic compounds; Organosulfur compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organosulfonic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Monocarboxylic acids and derivatives; Sulfonyls; Organosulfonamides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 312.091 361 6.015 731124765007234988 731117667481428122 3006 +1 C15H14N2O2 [M + H]+ C15H15N2O2+ Alkaloids 0.972 Nicotinic acid alkaloids 0.655 Pyridine alkaloids 0.654 Organoheterocyclic compounds 0.998 Pyridines and derivatives 0.970 Pyridinecarboxylic acids and derivatives 0.758 Pyridinecarboxylic acids and derivatives 0.758 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Pyridinecarboxylic acids and derivatives; Secondary carboxylic acid amides; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 255.113 361 6.015 731124765602826167 731117667405930642 3004 +1 C14H17NO5S [M + Na]+ C14H17NNaO5S+ Amino acids and Peptides 0.592 β-lactams 0.108 Thiodiketopiperazine alkaloids 0.087 Organic acids and derivatives 0.961 Carboxylic acids and derivatives 0.899 Amino acids, peptides, and analogues 0.640 Amino acids and derivatives 0.640 Alpha amino acids and derivatives 0.506 Organic compounds; Organosulfur compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Sulfonyls; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dialkylthioethers; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 334.073 361 6.015 731124795550156826 731117667519176862 3007 +1 C11H8O4 [M + H]+ C11H9O4+ Shikimates and Phenylpropanoids 0.894 Coumarins 0.848 Simple coumarins 0.651 Phenylpropanoids and polyketides 0.633 Coumarins and derivatives 0.564 Coumarins and derivatives 0.564 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Coumarins and derivatives; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Pyranones and derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 205.050 361 6.015 731124800608487493 731117667443679382 3005 +1 C29H31NO7 [M + H]+ C29H32NO7+ Alkaloids 0.842 Tyrosine alkaloids 0.471 Isoquinoline alkaloids 0.382 Benzenoids 0.999 Benzene and substituted derivatives 0.979 Benzoic acids and derivatives 0.506 Benzoic acid esters 0.538 Benzoic acid esters 0.538 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Benzoic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 506.218 361 6.016 731124839409993960 731117667556925602 3008 +1 C23H21N3O5 [M + H]+ C23H22N3O5+ Alkaloids 0.893 Anthranilic acid alkaloids 0.349 Pyridine alkaloids 0.027 Organoheterocyclic compounds 0.999 Benzodioxoles 0.816 Benzodioxoles 0.816 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Pyridinecarboxylic acids and derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 420.156 361 6.016 731124802768554064 731117667598868646 3009 +1 C19H18O4 [M + H]+ C19H19O4+ Shikimates and Phenylpropanoids 0.997 Lignans 0.437 Dibenzylbutane lignans 0.195 Benzenoids 0.999 Phenols 0.819 Methoxyphenols 0.788 Methoxyphenols 0.788 Organic compounds; Furans; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 311.129 361 6.017 731124778005383107 731117667657588906 3010 +1 C20H27NO3 [M + H]+ C20H28NO3+ Alkaloids 0.991 Tyrosine alkaloids 0.999 Phenylethylamines 0.752 Benzenoids 1.000 Benzene and substituted derivatives 0.991 Methoxybenzenes 0.939 Dimethoxybenzenes 0.901 Dimethoxybenzenes 0.901 Organic compounds; Alkyl aryl ethers; Anisoles; Phenethylamines; Ethers; Organonitrogen compounds; Organooxygen compounds; Dialkylamines; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Secondary amines; Tertiary amines; Phenylpropanes; Aralkylamines; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 330.207 361 6.018 731124780190615513 731117667699531950 3011 +1 C18H14N2O5 [M + H]+ C18H15N2O5+ Alkaloids 0.930 Tryptophan alkaloids 0.558 Pyrroloquinoline alkaloids 0.822 Benzenoids 0.974 Benzenoids 0.974 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 339.098 361 6.024 731124803443837019 731117667766640818 3012 +1 C29H37NO14 [M + H]+ C29H38NO14+ Alkaloids 0.957 Tyrosine alkaloids 0.654 Terpenoid tetrahydroisoquinoline alkaloids 0.251 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.976 Glycosyl compounds 0.960 Phenolic glycosides 0.567 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 624.230 361 6.024 731124840370489587 731117667812778166 3013 +1 C37H38O18 [M + H]+ C37H39O18+ Shikimates and Phenylpropanoids 0.999 Flavonoids 0.996 Flavones 0.997 Phenylpropanoids and polyketides 1.000 Flavonoids 0.973 Flavonoid glycosides 0.974 Flavonoid C-glycosides 0.948 Flavonoid C-glycosides 0.948 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Pyrans; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Chromones; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Flavonoids; Cinnamic acids and derivatives; Pyranones and derivatives; Carboxylic acid derivatives; Flavonoid glycosides; Monocarboxylic acids and derivatives; Dialkyl ethers; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Disaccharides; Flavones; Acetals; Secondary alcohols; Flavonoid C-glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; O-methylated flavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Vinylogous acids; Fatty Acyls; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 771.214 361 6.024 731124917017201301 731117667850526906 3014 +1 C23H19N3O5 [M + H]+ C23H20N3O5+ Alkaloids 0.758 Anthranilic acid alkaloids 0.121 Pyridine alkaloids 0.105 Organoheterocyclic compounds 0.989 Pyridines and derivatives 0.974 Pyridinecarboxylic acids and derivatives 0.816 Pyridinecarboxamides 0.541 Nicotinamides 0.610 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Pyridinecarboxylic acids and derivatives; Pyridinecarboxamides; Secondary carboxylic acid amides; Nicotinamides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 418.141 362 6.026 731124856220764491 731117667896664254 3015 +1 C11H10O4 [M + H]+ C11H11O4+ Shikimates and Phenylpropanoids 0.688 Phenylpropanoids (C6-C3) 0.480 Cinnamic acids and derivatives 0.327 Benzenoids 0.917 Phenol ethers 0.756 Anisoles 0.738 Anisoles 0.738 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organooxygen compounds; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 207.066 362 6.026 731124845424625918 731117667934412994 3016 +1 C16H20N2O [M + H]+ C16H21N2O+ Alkaloids 0.986 Lysine alkaloids 0.495 Quinolizidine alkaloids 0.240 Organic acids and derivatives 0.601 Carboxylic acids and derivatives 0.598 Amino acids, peptides, and analogues 0.554 Amino acids and derivatives 0.553 Amino acids and derivatives 0.553 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 257.165 362 6.026 731124846833912073 731117667976356038 3017 +1 C35H46N2O9 [M + K]+ C35H46KN2O9+ Amino acids and Peptides 0.387 Macrolides 0.857 Polyene macrolides 0.117 Lipids and lipid-like molecules 0.559 Lipids and lipid-like molecules 0.559 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 677.283 362 6.028 731124863984421240 731117668018299082 3018 +1 C17H23NO6 [M + H]+ C17H24NO6+ Alkaloids 0.990 Ornithine alkaloids 0.994 Pyrrolidine alkaloids 0.983 Benzenoids 0.880 Benzene and substituted derivatives 0.911 Benzene and substituted derivatives 0.911 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Acetamides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 338.160 362 6.030 731124831327570097 731117668056047822 3019 +1 C21H24N2O4 [M + H]+ C21H25N2O4+ Alkaloids 0.995 Tyrosine alkaloids 0.967 Isoquinoline alkaloids 0.590 Benzenoids 0.998 Phenol ethers 0.962 Anisoles 0.944 Anisoles 0.944 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Monoalkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Primary amines; Aralkylamines; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 369.182 362 6.031 731124847370782996 731117668093796562 3020 +1 C19H21NO6 [M + H]+ C19H22NO6+ Amino acids and Peptides 0.673 Phenylpropanoids (C6-C3) 0.923 Cinnamic acid amides 0.770 Phenylpropanoids and polyketides 0.931 Cinnamic acids and derivatives 0.957 Hydroxycinnamic acids and derivatives 0.748 Coumaric acids and derivatives 0.527 Coumaric acids and derivatives 0.527 Organic compounds; Styrenes; Coumaric acids and derivatives; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 360.144 362 6.031 731124805310302317 731117668135739606 3021 +1 C27H30O14 [M + Na]+ C27H30NaO14+ Shikimates and Phenylpropanoids 0.985 Flavonoids 0.954 Flavones 0.962 Phenylpropanoids and polyketides 0.959 Flavonoids 0.781 Flavonoid glycosides 0.770 Flavonoid C-glycosides 0.721 Flavonoid C-glycosides 0.721 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Disaccharides; Flavones; Acetals; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 601.154 362 6.033 731124880350595569 731117668211237086 3023 +1 C28H32O14 [M + H]+ C28H33O14+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.998 Flavones 0.998 Phenylpropanoids and polyketides 0.998 Flavonoids 0.968 Flavonoid glycosides 0.969 Flavonoid C-glycosides 0.972 Flavonoid 8-C-glycosides 0.954 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Monosaccharides; Flavones; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid 8-C-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 593.187 362 6.033 731125296232616352 731117668173488346 3022 +1 C28H49NO16 [M + H]+ C28H50NO16+ Carbohydrates 0.912 Fatty acyl glycosides 0.437 Cyanogenic glycosides 0.168 Lipids and lipid-like molecules 0.803 Saccharolipids 0.632 Saccharolipids 0.632 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Disaccharides; Acetals; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 656.313 362 6.034 731124895294900784 731117668248985826 3024 +1 C22H22O10 [M + H]+ C22H23O10+ Shikimates and Phenylpropanoids 0.999 Flavonoids 0.931 Flavones 0.971 Phenylpropanoids and polyketides 0.997 Flavonoids 0.678 Flavonoid glycosides 0.782 Flavonoid C-glycosides 0.831 Flavonoid C-glycosides 0.831 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Isoflavones; Flavonoid glycosides; Dialkyl ethers; Hexoses; Monosaccharides; Flavones; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Isoflavonoid C-glycosides; Isoflav-2-enes; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 447.129 362 6.037 731125300905071052 731117668295123174 3025 +1 C20H41NO4 [M + H]+ C20H42NO4+ Fatty acids 0.998 Spingolipids 0.627 Sphingoid bases 0.756 Lipids and lipid-like molecules 0.891 Fatty Acyls 0.884 Fatty amides 0.585 N-acyl amines 0.545 N-acyl amines 0.545 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary alcohols; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 360.311 363 6.042 731124804551133286 731117668332871914 3026 +1 C19H19NO3 [M + H]+ C19H20NO3+ Alkaloids 0.998 Tyrosine alkaloids 0.999 Isoquinoline alkaloids 0.861 Organoheterocyclic compounds 0.980 Quinolines and derivatives 0.362 Benzoquinolines 0.604 Benzoquinolines 0.604 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Phenanthrenes and derivatives; Phenols; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; Acetals; Benzoquinolines; Trialkylamines; Benzenoids; Amines; Tertiary amines; Aralkylamines; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 310.144 363 6.046 731124806165940344 731117668379009262 3027 +1 C31H48O16 [M + H]+ C31H49O16+ Terpenoids 0.626 Apocarotenoids 0.708 Secoiridoid monoterpenoids 0.509 Lipids and lipid-like molecules 0.975 Saccharolipids 0.971 Saccharolipids 0.971 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Acetals; Secondary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 677.303 363 6.048 731124814378387588 731117668420952306 3028 +1 C38H36N2O11 [M + H]+ C38H37N2O11+ Polyketides 0.444 Polycyclic aromatic polyketides 0.299 Anthraquinones and anthrones 0.327 Benzenoids 0.999 Naphthalenes 0.677 Naphthalenecarboxylic acids and derivatives 0.738 Naphthalenecarboxylic acids and derivatives 0.738 Organic compounds; Naphthalenes; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Naphthalenecarboxylic acids and derivatives; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 697.240 363 6.049 731124867096594864 731117668458701046 3029 +1 C28H44O15 [M + H]+ C28H45O15+ Terpenoids 0.753 Apocarotenoids 0.806 Megastigmanes 0.565 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.991 Disaccharides 0.683 Disaccharides 0.683 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 621.276 363 6.055 731124921429609142 731117668496449786 3030 +3 C10H11ClN4 [M + H]+ C10H12ClN4+ Alkaloids 0.993 Nicotinic acid alkaloids 0.906 Pyridine alkaloids 0.906 Organoheterocyclic compounds 1.000 Pyridines and derivatives 0.994 Halopyridines 0.982 2-halopyridines 0.981 2-halopyridines 0.981 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Organohalogen compounds; Organonitrogen compounds; Aryl chlorides; Organochlorides; Aryl halides; Carboximidamides; Organic 1,3-dipolar compounds; Halopyridines; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; 2-halopyridines; Organopnictogen compounds; Organic nitrogen compounds; Chemical entities 223.075 363 6.056 731124838164285663 731117668538392830 3031 +1 C19H26N2O6S [M + H]+ C19H27N2O6S+ Amino acids and Peptides 0.374 Small peptides 0.274 Dipeptides 0.191 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.991 Amino acids, peptides, and analogues 0.885 Amino acids and derivatives 0.881 N-acyl-alpha amino acids and derivatives 0.561 Organic compounds; Organosulfur compounds; Amino acids, peptides, and analogues; Benzenesulfonamides; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organosulfonic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Sulfonyls; N-acyl-alpha amino acids and derivatives; Thioethers; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Sulfenyl compounds; Dialkylthioethers; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Benzenesulfonyl compounds; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 411.159 364 6.059 731125303820112354 731117668576141570 3032 +1 C27H30O14 [M + H]+ C27H31O14+ Shikimates and Phenylpropanoids 0.975 Flavonoids 0.979 Flavones 0.953 Phenylpropanoids and polyketides 0.971 Flavonoids 0.858 Flavonoid glycosides 0.843 Flavonoid C-glycosides 0.820 Flavonoid C-glycosides 0.820 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Disaccharides; Flavones; Acetals; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; O-methylated flavonoids; 7-O-methylated flavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 579.172 364 6.059 731124854215887146 731117668618084614 3033 +2 C14H28N6O4 [M + H]+ C14H29N6O4+ Alkaloids 0.623 Histidine alkaloids 0.329 Imidazole alkaloids 0.323 Benzenoids 0.371 Phenol ethers 0.790 Anisoles 0.745 Anisoles 0.745 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Azoles; Monoalkylamines; Aminotriazines; Phenol ethers; Amines; Primary amines; N-aliphatic s-triazines; 1,3,5-triazines; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Alkoxy-S-triazines; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 345.225 364 6.061 731124920259398315 731117668655833354 3034 +1 C42H58N2O6 [M + H]+ C42H59N2O6+ Alkaloids 0.873 Tyrosine alkaloids 0.945 Isoquinoline alkaloids 0.518 Organic acids and derivatives 0.732 Carboxylic acids and derivatives 0.724 Amino acids, peptides, and analogues 0.643 Amino acids and derivatives 0.641 Amino acids and derivatives 0.641 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Phenethylamines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 687.437 364 6.064 731124853343471903 731117668743913746 3036 +1 C21H29NO3 [M + H]+ C21H30NO3+ Alkaloids 0.987 Tyrosine alkaloids 0.998 Phenylethylamines 0.940 Benzenoids 1.000 Benzene and substituted derivatives 0.998 Phenethylamines 0.961 Amphetamines and derivatives 0.746 Amphetamines and derivatives 0.746 Organic compounds; Alkyl aryl ethers; Anisoles; Phenylmethylamines; Phenethylamines; Amphetamines and derivatives; Ethers; Organonitrogen compounds; Organooxygen compounds; Dialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Secondary amines; Benzylamines; Phenylpropanes; Aralkylamines; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 344.223 364 6.064 731124863174920557 731117668785856790 3037 +1 C18H20O3 [M + H]+ C18H21O3+ Shikimates and Phenylpropanoids 0.995 Stilbenoids 0.930 Monomeric stilbenes 0.905 Phenylpropanoids and polyketides 0.846 Stilbenes 0.927 Stilbenes 0.927 Organic compounds; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Stilbenes; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 285.149 364 6.065 731125311533437484 731117668827799834 3038 +1 C17H22N2O2 [M + H]+ C17H23N2O2+ Alkaloids 0.894 Tryptophan alkaloids 0.173 Quinolizidine alkaloids 0.149 Organic acids and derivatives 0.928 Carboxylic acids and derivatives 0.913 Amino acids, peptides, and analogues 0.722 Amino acids and derivatives 0.722 Amino acids and derivatives 0.722 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Lactams; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 287.176 364 6.069 731124922423659201 731117668869742878 3039 +1 C22H28O7 [M + H]+ C22H29O7+ Shikimates and Phenylpropanoids 0.998 Lignans 0.996 Furanoid lignans 0.749 Lignans, neolignans and related compounds 0.913 Furanoid lignans 0.858 Tetrahydrofuran lignans 0.673 7,7'-epoxylignans 0.862 7,7'-epoxylignans 0.862 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 405.192 364 6.070 731124875527145934 731117668945240358 3041 +1 C26H40N2O5 [M + H]+ C26H41N2O5+ Alkaloids 0.759 Tyrosine alkaloids 0.671 Isoquinoline alkaloids 0.218 Organic acids and derivatives 0.927 Carboxylic acids and derivatives 0.918 Amino acids, peptides, and analogues 0.862 Amino acids and derivatives 0.860 Amino acids and derivatives 0.860 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Phenylbutylamines; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Fatty Acyls; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 461.301 364 6.070 731124936302611195 731117668907491618 3040 +2 C38H49N3O11 [M + Na]+ C38H49N3NaO11+ Polyketides 0.591 Linear polyketides 0.560 Open-chain polyketides 0.250 Benzenoids 0.912 Benzene and substituted derivatives 0.634 Methoxybenzenes 0.679 Dimethoxybenzenes 0.516 Dimethoxybenzenes 0.516 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Dialkyl ethers; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 746.324 364 6.071 731124891759102502 731117668982989098 3042 +1 C24H24N2O4 [M + H]+ C24H25N2O4+ Alkaloids 0.553 Flavonoids 0.093 Chalcones 0.045 Benzenoids 1.000 Benzene and substituted derivatives 0.996 Phenylacetamides 0.520 Phenylacetamides 0.520 Organic compounds; Alkyl aryl ethers; Benzoic acids and derivatives; Benzamides; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Anilides; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Phenylacetamides; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 405.182 364 6.072 731124855444818229 731117669020737838 3043 +1 C14H16O3 [M + H]+ C14H17O3+ Terpenoids 0.757 Sesquiterpenoids 0.781 Naphthoquinones 0.063 Organic acids and derivatives 0.945 Carboxylic acids and derivatives 0.933 Carboxylic acid derivatives 0.948 Carboxylic acid esters 0.952 Methyl esters 0.860 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Methyl esters; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 233.118 364 6.072 731124858200475991 731117669058486578 3044 +1 C22H28O7 [M - H2O + H]+ C22H27O6+ Shikimates and Phenylpropanoids 0.998 Lignans 0.996 Furanoid lignans 0.713 Lignans, neolignans and related compounds 0.920 Furanoid lignans 0.868 Tetrahydrofuran lignans 0.672 7,7'-epoxylignans 0.855 7,7'-epoxylignans 0.855 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 387.181 364 6.072 731124860717058402 731117669096235318 3045 +1 C38H40N2O10 [M + H]+ C38H41N2O10+ Shikimates and Phenylpropanoids 0.811 Lignans 0.925 Arylnaphthalene and aryltetralin lignans 0.867 Lignans, neolignans and related compounds 0.983 Lignan lactones 0.583 Lignan lactones 0.583 Organic compounds; Organoheterocyclic compounds; Tetralins; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Lignans, neolignans and related compounds; Lignan lactones; Naphthofurans; Secondary carboxylic acid amides; Carbonyl compounds; Naphthalenecarboxylic acids and derivatives; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryltetralin lignans; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Furanonaphthodioxoles; Chemical entities 685.277 364 6.073 731124911044512350 731117669133984058 3046 +1 C16H23NO5 [M + H]+ C16H24NO5+ Fatty acids 0.585 Ornithine alkaloids 0.474 N-acyl amines 0.134 Organic acids and derivatives 0.993 Carboxylic acids and derivatives 0.993 Amino acids, peptides, and analogues 0.711 Amino acids and derivatives 0.711 Amino acids and derivatives 0.711 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 310.165 365 6.075 731124864303188355 731117669171732798 3047 +1 C25H21NO3 [M + H]+ C25H22NO3+ Alkaloids 0.740 Tryptophan alkaloids 0.280 Simple indole alkaloids 0.132 Organoheterocyclic compounds 0.955 Indoles and derivatives 0.624 Indoles 0.579 Indoles 0.579 Organic compounds; Organoheterocyclic compounds; Pyrroles; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Substituted pyrroles; Benzene and substituted derivatives; Benzenoids; Indoles; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 384.160 365 6.083 731124912298609257 731117669209481538 3048 +1 C29H31NO6 [M + H]+ C29H32NO6+ Alkaloids 0.999 Tyrosine alkaloids 1.000 Isoquinoline alkaloids 0.990 Organoheterocyclic compounds 0.986 Isoquinolines and derivatives 0.815 Benzylisoquinolines 0.866 Benzylisoquinolines 0.866 Organic compounds; Organoheterocyclic compounds; Benzylisoquinolines; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Diarylethers; Isoquinolines and derivatives; Tetrahydroisoquinolines; Aralkylamines; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 490.223 365 6.084 731124898348354119 731117669247230278 3049 +1 C24H22O12 [M + H]+ C24H23O12+ Shikimates and Phenylpropanoids 0.962 Isoflavonoids 0.887 Isoflavones 0.824 Phenylpropanoids and polyketides 0.774 Isoflavonoids 0.830 Isoflav-2-enes 0.746 Isoflavones 0.761 Isoflavones 0.761 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Pyranones and derivatives; Isoflavones; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Isoflavonoids; Isoflav-2-enes; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 503.119 365 6.085 731124876735105497 731117669284979018 3050 +1 C14H19NO3 [M + H]+ C14H20NO3+ Alkaloids 0.828 Ornithine alkaloids 0.564 Pyrrolidine alkaloids 0.681 Organic acids and derivatives 0.970 Carboxylic acids and derivatives 0.969 Amino acids, peptides, and analogues 0.876 Amino acids and derivatives 0.876 Amino acids 0.788 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 250.144 365 6.089 731124882460330503 731117669326922062 3051 +1 C14H17NO4 [M + H]+ C14H18NO4+ Shikimates and Phenylpropanoids 0.600 Coumarins 0.595 Simple coumarins 0.292 Benzenoids 0.996 Phenol ethers 0.937 Anisoles 0.917 Anisoles 0.917 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tertiary amines; N-acylpyrrolidines; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 264.123 365 6.089 731124867029485989 731117669364670802 3052 +1 C14H15NO4 [M + H]+ C14H16NO4+ Alkaloids 0.619 Coumarins 0.226 Simple coumarins 0.236 Benzenoids 0.974 Phenol ethers 0.897 Anisoles 0.888 Anisoles 0.888 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 262.108 365 6.091 731124914362206836 731117669406613846 3053 +2 C22H34N4O10 [M + H]+ C22H35N4O10+ Amino acids and Peptides 0.615 Oligopeptides 0.240 Dipeptides 0.195 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.986 Amino acids, peptides, and analogues 0.948 Peptides 0.603 Peptides 0.603 Organic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Monoalkylamines; Hydroxy acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Polyols; Alpha amino acid amides; N-acyl-alpha amino acids; Benzenoids; Amines; Primary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 515.233 365 6.091 731125056129682942 731117669444362586 3054 +3 C33H24O5 [M + H]+ C33H25O5+ Shikimates and Phenylpropanoids 0.991 Flavonoids 0.898 Chalcones 0.858 Phenylpropanoids and polyketides 0.971 Linear 1,3-diarylpropanoids 0.649 Chalcones and dihydrochalcones 0.721 Retrochalcones 0.668 Retrochalcones 0.668 Organic compounds; Organoheterocyclic compounds; Styrenes; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Acryloyl compounds; Organooxygen compounds; Cinnamic acids and derivatives; Enones; Chalcones and dihydrochalcones; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Alpha,beta-unsaturated carbonyl compounds; Linear 1,3-diarylpropanoids; Retrochalcones; Aryl ketones; Alpha,beta-unsaturated ketones; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 501.170 366 6.092 731124916501301899 731117669482111326 3055 +1 C14H15NO4 [M + Na]+ C14H15NNaO4+ Alkaloids 0.873 Anthranilic acid alkaloids 0.591 Quinoline alkaloids 0.245 Benzenoids 0.954 Phenol ethers 0.531 Anisoles 0.541 Anisoles 0.541 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Lactams; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 284.090 366 6.092 731124923816168140 731117669519860066 3056 +1 C19H19NO6 [M + H]+ C19H20NO6+ Amino acids and Peptides 0.564 Flavonoids 0.352 Cinnamic acid amides 0.251 Organic acids and derivatives 0.938 Carboxylic acids and derivatives 0.892 Amino acids, peptides, and analogues 0.586 Amino acids and derivatives 0.587 Amino acids and derivatives 0.587 Organic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monoalkylamines; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Primary amines; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 358.129 366 6.098 731124920062266016 731117669595357546 3058 +1 C24H29NO13 [M + H]+ C24H30NO13+ Alkaloids 0.257 Amino acid glycosides 0.337 Cyanogenic glycosides 0.491 Lipids and lipid-like molecules 0.281 Saccharolipids 0.523 Saccharolipids 0.523 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 540.172 366 6.099 731124897488521788 731117669637300590 3059 +1 C15H16Cl2O6 [M - H2O + H]+ C15H15Cl2O5+ Shikimates and Phenylpropanoids 0.745 Coumarins 0.599 Isocoumarins 0.567 Benzenoids 0.992 Phenol ethers 0.899 Phenol ethers 0.899 Organic compounds; Alkyl aryl ethers; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organooxygen compounds; Alkyl chlorides; Monocarboxylic acids and derivatives; Carboxylic acids; Organochlorides; Secondary alcohols; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Halohydrins; Chlorohydrins; Alkyl halides; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 345.030 366 6.099 731124891390003731 731117669675049330 3060 +2 C14H16N2O5S [M + K]+ C14H16KN2O5S+ Amino acids and Peptides 0.714 β-lactams 0.131 Pyrrolidine alkaloids 0.301 Organic acids and derivatives 0.994 Carboxylic acids and derivatives 0.983 Amino acids, peptides, and analogues 0.734 Amino acids and derivatives 0.732 Alpha amino acids and derivatives 0.612 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Thiazoles; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 2,4-disubstituted thiazoles; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 363.040 366 6.099 731124932603235042 731117669712798070 3061 +1 C22H24O7 [M + H]+ C22H25O7+ Shikimates and Phenylpropanoids 0.996 Lignans 0.989 Furofuranoid lignans 0.751 Lignans, neolignans and related compounds 0.917 Furanoid lignans 0.927 Furofuran lignans 0.848 Furofuran lignans 0.848 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Furofurans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 401.160 366 6.101 731124982507064372 731117669754741114 3062 +2 C29H40N6O6 [M + K]+ C29H40KN6O6+ Amino acids and Peptides 0.778 Oligopeptides 0.319 Cyclic peptides 0.123 Organic acids and derivatives 0.993 Carboxylic acids and derivatives 0.972 Amino acids, peptides, and analogues 0.947 Amino acids and derivatives 0.942 Alpha amino acid amides 0.590 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Phenol ethers; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 607.266 366 6.102 731124948294126403 731117669792489854 3063 +1 C38H45N3O11 [M + Na]+ C38H45N3NaO11+ Alkaloids 0.634 Tyrosine alkaloids 0.527 Isoquinoline alkaloids 0.321 Lignans, neolignans and related compounds 0.637 Lignan glycosides 0.575 Lignan glycosides 0.575 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Dialkyl ethers; Lignans, neolignans and related compounds; Lignan glycosides; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Amines; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 742.292 366 6.103 731125077357055589 731117669834432898 3064 +1 C27H35NO14 [M + H]+ C27H36NO14+ Alkaloids 0.685 Coumarins 0.619 Simple coumarins 0.378 Lipids and lipid-like molecules 0.933 Saccharolipids 0.979 Saccharolipids 0.979 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Phenol ethers; Benzenoids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 598.214 366 6.103 731124907148003923 731117669947679110 3065 +1 C14H17NO4 [M - H2O + H]+ C14H16NO3+ Alkaloids 0.919 Ornithine alkaloids 0.228 Pyrrolidine alkaloids 0.738 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.642 Amino acids and derivatives 0.642 Amino acids and derivatives 0.642 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Lactams; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Pyrrolidones; Carboxylic acids; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Benzene and substituted derivatives; Phenol ethers; Pyrrolidine carboxylic acids; Benzenoids; Pyrrolidine-2-ones; N-alkylpyrrolidines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 246.113 366 6.105 731125056335203848 731117669989622154 3068 +1 C14H17NO4 [M + K]+ C14H17KNO4+ Alkaloids 0.552 Ornithine alkaloids 0.421 Pyrrolidine alkaloids 0.854 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.993 Amino acids, peptides, and analogues 0.721 Amino acids and derivatives 0.721 Amino acids and derivatives 0.721 Organic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 302.080 366 6.106 731124949174930253 731117670027370894 3069 +1 C19H30N8O10 [M + Na]+ C19H30N8NaO10+ Amino acids and Peptides 0.893 Small peptides 0.694 Tripeptides 0.373 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.992 Amino acids, peptides, and analogues 0.975 Peptides 0.879 Oligopeptides 0.598 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; N-acyl-alpha amino acids; Amines; Primary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Aspartic acid and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Oligopeptides; Chemical entities 553.198 366 6.107 731125022763994528 731117670107062678 3071 +1 C14H17NO4 [M + Na]+ C14H17NNaO4+ Alkaloids 0.979 Lysine alkaloids 0.993 Piperidine alkaloids 0.995 Organoheterocyclic compounds 1.000 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 286.106 366 6.108 731124954686245776 731117670140617114 3072 +1 C28H49NO16 [M + H]+ C28H50NO16+ Carbohydrates 0.992 Aminosugars and aminoglycosides 0.697 Aminosugars 0.546 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.969 Sugar acids and derivatives 0.503 N-acylneuraminic acids 0.513 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Sugar acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Glucuronides; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acids; Neuraminic acids and derivatives; Acetals; Secondary alcohols; Secondary carboxylic acid amides; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Polyols; C-glucuronides; N-acylneuraminic acids; Neuraminic acids; Aminosaccharides; Fatty Acyls; Acetamides; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Ketals; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 656.313 366 6.108 731124915138153086 731117670220308898 3074 +1 C20H21NO5 [M + H]+ C20H22NO5+ Alkaloids 0.774 Tyrosine alkaloids 0.788 Isoquinoline alkaloids 0.237 Benzenoids 0.998 Phenol ethers 0.968 Anisoles 0.958 Anisoles 0.958 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl ketones; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 356.150 366 6.108 731125068725177901 731117670178365854 3073 +1 C28H28N2O5 [M + H]+ C28H29N2O5+ Alkaloids 0.392 Chromanes 0.115 Pyrrolidine alkaloids 0.074 Benzenoids 0.999 Phenol ethers 0.983 Anisoles 0.964 Anisoles 0.964 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Lactams; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 473.208 367 6.110 731124958872161179 731117670258057638 3075 +1 C17H23NO10 [M + H]+ C17H24NO10+ Carbohydrates 0.334 Macrolides 0.155 Cyanogenic glycosides 0.243 Organic acids and derivatives 0.965 Carboxylic acids and derivatives 0.964 Amino acids, peptides, and analogues 0.508 Amino acids and derivatives 0.511 Amino acids 0.537 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Amino acids, peptides, and analogues; Pyrans; Alcohols and polyols; Sugar acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Glucuronides; Monoalkylamines; Hydroxy acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Monosaccharides; Acetals; Secondary alcohols; Beta hydroxy acids and derivatives; Carbonyl compounds; Oxanes; Glucuronic acid derivatives; Glycosyl compounds; O-glycosyl compounds; Polyols; Amines; Primary amines; O-glucuronides; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 402.140 367 6.112 731124929189071575 731117670295806378 3076 +1 C18H20O7 [M + H]+ C18H21O7+ Terpenoids 0.994 Sesquiterpenoids 0.947 Trichothecane sesquiterpenoids 0.180 Lipids and lipid-like molecules 0.825 Prenol lipids 0.792 Terpene lactones 0.803 Sesquiterpene lactones 0.540 Sesquiterpene lactones 0.540 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Ketones; Alcohols and polyols; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Gamma butyrolactones; Terpene lactones; Cyclic alcohols and derivatives; Sesquiterpene lactones; Sesquiterpenoids; Secondary alcohols; Carbonyl compounds; Tetrahydrofurans; Cyclic ketones; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 349.129 367 6.113 731125046432452071 731117670337749422 3077 +1 C32H32O15 [M + H]+ C32H33O15+ Shikimates and Phenylpropanoids 0.994 Flavonoids 0.984 Flavones 0.978 Phenylpropanoids and polyketides 0.996 Flavonoids 0.947 Flavonoid glycosides 0.965 Flavonoid O-glycosides 0.503 Flavonoid O-glycosides 0.503 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Flavonoids; Cinnamic acids and derivatives; Pyranones and derivatives; Carboxylic acid derivatives; Flavonoid glycosides; Monocarboxylic acids and derivatives; Dialkyl ethers; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Disaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Flavonoid C-glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Vinylogous acids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 657.182 367 6.114 731124964605774758 731117670375498162 3078 +3 C33H46O8 [M + K]+ C33H46KO8+ Shikimates and Phenylpropanoids 0.656 Lignans 0.701 Neolignans 0.245 Benzenoids 0.974 Phenol ethers 0.826 Anisoles 0.821 Anisoles 0.821 Organic compounds; Styrenes; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 609.281 367 6.114 731124947597871929 731117670417441206 3079 +1 C13H15NO5 [M + H]+ C13H16NO5+ Shikimates and Phenylpropanoids 0.353 Cyclic polyketides 0.112 Simple coumarins 0.062 Benzenoids 0.987 Benzene and substituted derivatives 0.912 Methoxybenzenes 0.808 Dimethoxybenzenes 0.616 Dimethoxybenzenes 0.616 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Allyl-type 1,3-dipolar organic compounds; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 266.103 367 6.118 731124954057100165 731117670459384250 3080 +1 C20H25NO9 [M + Na]+ C20H25NNaO9+ Amino acids and Peptides 0.794 Amino acid glycosides 0.876 Cyanogenic glycosides 0.885 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.996 Monosaccharides 0.955 Hexoses 0.810 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 446.143 367 6.118 731124971425713084 731117670497132990 3081 +1 C19H20O5 [M + H]+ C19H21O5+ Shikimates and Phenylpropanoids 0.997 Flavonoids 0.650 Pterocarpan 0.304 Phenylpropanoids and polyketides 0.942 Isoflavonoids 0.593 O-methylated isoflavonoids 0.573 O-methylated isoflavonoids 0.573 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Isoflavans; Isoflavanols; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Isoflavonoids; O-methylated isoflavonoids; 1-benzopyrans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 329.139 367 6.118 731124952924638052 731117670539076034 3082 +1 C20H32N2O7 [M + H]+ C20H33N2O7+ Alkaloids 0.554 Ornithine alkaloids 0.777 Pyrrolidine alkaloids 0.085 Organic acids and derivatives 0.990 Carboxylic acids and derivatives 0.988 Amino acids, peptides, and analogues 0.578 Amino acids and derivatives 0.579 Amino acids and derivatives 0.579 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 413.229 367 6.119 731124938731113222 731117670581019078 3083 +1 C20H25NO9 [M + H]+ C20H26NO9+ Amino acids and Peptides 0.967 Amino acid glycosides 0.983 Cyanogenic glycosides 0.988 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.992 Glycosyl compounds 0.952 Cyanogenic glycosides 0.511 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 424.161 367 6.119 731124953981602682 731117670690070990 3085 +1 C16H21NO5 [M + H]+ C16H22NO5+ Amino acids and Peptides 0.607 Phenylpropanoids (C6-C3) 0.962 Cinnamic acid amides 0.817 Phenylpropanoids and polyketides 0.991 Cinnamic acids and derivatives 0.989 Cinnamic acids and derivatives 0.989 Organic compounds; Organoheterocyclic compounds; Styrenes; Oxazinanes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Morpholines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Dialkyl ethers; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 308.150 367 6.119 731124978430200839 731117670622962122 3084 +1 C18H25NO7 [M + H]+ C18H26NO7+ Amino acids and Peptides 0.447 Ornithine alkaloids 0.299 Cyanogenic glycosides 0.342 Organic acids and derivatives 0.866 Carboxylic acids and derivatives 0.885 Carboxylic acid derivatives 0.814 Carboxylic acid esters 0.548 Carboxylic acid esters 0.548 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Acetals; Secondary alcohols; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 368.171 367 6.119 731125047682354674 731117670727819730 3086 +1 C19H20O5 [M + H3N + H]+ C19H24NO5+ Shikimates and Phenylpropanoids 0.996 Diarylheptanoids 0.466 Chalcones 0.104 Benzenoids 0.999 Phenols 0.856 Methoxyphenols 0.685 Methoxyphenols 0.685 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 346.165 367 6.119 731124976932834281 731117670794928598 3087 +1 C18H25NO7 [M + Na]+ C18H25NNaO7+ Alkaloids 0.831 Ornithine alkaloids 0.779 Pyrrolidine alkaloids 0.175 Organic acids and derivatives 0.971 Carboxylic acids and derivatives 0.974 Amino acids, peptides, and analogues 0.719 Amino acids and derivatives 0.719 Amino acids and derivatives 0.719 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 390.153 367 6.120 731124942967360286 731117670836871642 3088 +1 C13H15NO3 [M - H2O + H]+ C13H14NO2+ Amino acids and Peptides 0.782 Small peptides 0.509 Dipeptides 0.201 Benzenoids 0.998 Benzene and substituted derivatives 0.995 Benzene and substituted derivatives 0.995 Organic compounds; Organoheterocyclic compounds; Lactams; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Pyrrolidones; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Pyrrolidine-2-ones; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 216.102 367 6.120 731124943328070439 731117670878814686 3089 +2 C41H48O8 [M + Na]+ C41H48NaO8+ Shikimates and Phenylpropanoids 0.978 Lignans 0.869 Neolignans 0.777 Phenylpropanoids and polyketides 0.861 Diarylheptanoids 0.508 Linear diarylheptanoids 0.503 Linear diarylheptanoids 0.503 Organic compounds; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Cinnamic acids and derivatives; Hydroxycinnamic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Diarylheptanoids; Linear diarylheptanoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 691.323 367 6.120 731124971744480200 731117670916563426 3090 +1 C16H21NO6 [M + H]+ C16H22NO6+ Shikimates and Phenylpropanoids 0.255 Phenylpropanoids (C6-C3) 0.115 Phenylethylamines 0.072 Organic acids and derivatives 0.985 Carboxylic acids and derivatives 0.972 Amino acids, peptides, and analogues 0.588 Amino acids and derivatives 0.590 Amino acids and derivatives 0.590 Organic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Benzoic acid esters; Dioxins; Para dioxins; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 324.145 367 6.121 731124953146936174 731117670954312166 3091 +1 C25H33NO11 [M + H]+ C25H34NO11+ Amino acids and Peptides 0.410 Amino acid glycosides 0.503 Cyanogenic glycosides 0.570 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.997 Disaccharides 0.926 Disaccharides 0.926 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrroles; Alcohols and polyols; Indoles and derivatives; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Substituted pyrroles; Polyols; Benzenoids; Indoles; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 524.213 367 6.122 731124975963950045 731117670992060906 3092 +2 C35H40O6 [M + Na]+ C35H40NaO6+ Shikimates and Phenylpropanoids 0.995 Flavonoids 0.892 Chalcones 0.919 Phenylpropanoids and polyketides 0.972 Linear 1,3-diarylpropanoids 0.866 Chalcones and dihydrochalcones 0.843 Retrochalcones 0.536 Retrochalcones 0.536 Organic compounds; Styrenes; Ketones; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Acryloyl compounds; Benzoyl derivatives; Organooxygen compounds; Cinnamic acids and derivatives; Enones; Chalcones and dihydrochalcones; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Alpha,beta-unsaturated carbonyl compounds; Linear 1,3-diarylpropanoids; Retrochalcones; Cinnamylphenols; Aryl ketones; Alpha,beta-unsaturated ketones; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 579.271 367 6.122 731125073393438276 731117671034003950 3093 +1 C24H35N5O10 [M + Na]+ C24H35N5NaO10+ Amino acids and Peptides 0.920 Amino acid glycosides 0.918 Cyanogenic glycosides 0.954 Lipids and lipid-like molecules 0.625 Saccharolipids 0.595 Saccharolipids 0.595 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Nitriles; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 576.230 367 6.124 731124996662840498 731117671113695734 3095 +1 C16H14O6 [M + H]+ C16H15O6+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.985 Dihydroflavonols 0.998 Phenylpropanoids and polyketides 0.998 Flavonoids 0.971 O-methylated flavonoids 0.862 O-methylated flavonoids 0.862 Organic compounds; Organoheterocyclic compounds; Ketones; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Flavonoids; Flavans; Flavanonols; Flavanones; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; O-methylated flavonoids; 3-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Aryl ketones; Aryl alkyl ketones; Vinylogous acids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 303.087 367 6.124 731124952249355097 731117671151444474 3096 +1 C29H29N3O7 [M + H]+ C29H30N3O7+ Amino acids and Peptides 0.951 Small peptides 0.489 Tripeptides 0.297 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.999 Peptides 0.862 Oligopeptides 0.668 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenethylamines; Amphetamines and derivatives; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; N-acyl-alpha amino acids; Benzenoids; Phenylpropanoic acids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Oligopeptides; Chemical entities 532.208 368 6.126 731125389870454068 731117671193387518 3097 +1 C15H14N2O2 [M + CH2O2 + H]+ C16H17N2O4+ Alkaloids 0.970 Anthranilic acid alkaloids 0.405 Pyridine alkaloids 0.278 Organoheterocyclic compounds 0.975 Pyridines and derivatives 0.916 Pyridinecarboxylic acids and derivatives 0.573 Pyridinecarboxylic acids and derivatives 0.573 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Pyridinecarboxylic acids and derivatives; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 301.119 368 6.127 731125392596751721 731117671231136258 3098 +1 C15H14N2O2 [M + H]+ C15H15N2O2+ Alkaloids 0.990 Nicotinic acid alkaloids 0.625 Pyridine alkaloids 0.625 Organoheterocyclic compounds 0.992 Pyridines and derivatives 0.975 Pyridinecarboxylic acids and derivatives 0.691 Pyridinecarboxylic acids and derivatives 0.691 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Pyridinecarboxylic acids and derivatives; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 255.113 368 6.128 731124981492042781 731117671273079302 3099 +1 C15H20O3 [M + H]+ C15H21O3+ Terpenoids 0.997 Sesquiterpenoids 0.991 Carabrane sesquiterpenoids 0.272 Lipids and lipid-like molecules 0.894 Prenol lipids 0.867 Terpene lactones 0.520 Sesquiterpene lactones 0.592 Sesquiterpene lactones 0.592 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Terpene lactones; Sesquiterpene lactones; Sesquiterpenoids; Carbonyl compounds; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 249.149 368 6.137 731124979319393298 731117671310828042 3100 +1 C17H17NO3 [M + H]+ C17H18NO3+ Alkaloids 0.379 Phenylpropanoids (C6-C3) 0.714 Cinnamic acid amides 0.873 Benzenoids 0.999 Phenol ethers 0.682 Anisoles 0.659 Anisoles 0.659 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 284.129 368 6.139 731124981789838377 731117671352771086 3101 +1 C12H12O4 [M + H]+ C12H13O4+ Shikimates and Phenylpropanoids 0.981 Coumarins 0.912 Simple coumarins 0.504 Phenylpropanoids and polyketides 0.888 Coumarins and derivatives 0.710 Coumarins and derivatives 0.710 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Coumarins and derivatives; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Pyranones and derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 221.081 369 6.146 731124988341341289 731117671394714130 3102 +1 C13H17NO2 [M + H]+ C13H18NO2+ Alkaloids 0.878 Pseudoalkaloids (transamidation) 0.258 Phenylalanine-derived alkaloids 0.107 Organic nitrogen compounds 1.000 Organonitrogen compounds 1.000 Amines 0.920 Aralkylamines 0.629 Aralkylamines 0.629 Organic compounds; Organoheterocyclic compounds; Oxazinanes; Ketones; Ethers; Organonitrogen compounds; Organooxygen compounds; Morpholines; Dialkyl ethers; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 220.134 369 6.151 731130436364795383 731117671432462870 3103 +1 C20H33NO7 [M + H]+ C20H34NO7+ Amino acids and Peptides 0.530 Amino acid glycosides 0.704 Cyanogenic glycosides 0.554 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.994 Monosaccharides 0.989 Hexoses 0.932 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 400.234 369 6.154 731124998499945672 731117671470211610 3104 +1 C22H35NO8 [M + H]+ C22H36NO8+ Amino acids and Peptides 0.989 Amino acid glycosides 0.982 Cyanogenic glycosides 0.972 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.988 Monosaccharides 0.935 Hexoses 0.789 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 442.245 369 6.154 731125422313395826 731117671512154654 3105 +1 C22H34O9 [M - H2O + H]+ C22H33O8+ Terpenoids 0.966 Sesquiterpenoids 0.591 Megastigmanes 0.677 Lipids and lipid-like molecules 0.825 Prenol lipids 0.756 Terpene glycosides 0.582 Terpene glycosides 0.582 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Cyclic alcohols and derivatives; Hexoses; Monosaccharides; Sesquiterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 425.218 370 6.159 731124987888356416 731117671549903394 3106 +1 C17H19NO5 [M + H]+ C17H20NO5+ Amino acids and Peptides 0.533 Coumarins 0.248 Isocoumarins 0.034 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.996 Amino acids, peptides, and analogues 0.920 Amino acids and derivatives 0.917 N-acyl-alpha amino acids and derivatives 0.568 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Hydrocarbon derivatives; Valine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 318.134 370 6.159 731124988773354624 731117671587652134 3107 +1 C22H41NO11 [M + H]+ C22H42NO11+ Amino acids and Peptides 0.938 Amino acid glycosides 0.987 Cyanogenic glycosides 0.993 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.990 Glycosyl compounds 0.942 Cyanogenic glycosides 0.590 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Carboxylic acids; Monosaccharides; Disaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 496.276 370 6.162 731125007698054437 731117671625400874 3108 +1 C22H34O9 [M + H]+ C22H35O9+ Terpenoids 0.882 Apocarotenoids 0.879 Megastigmanes 0.902 Lipids and lipid-like molecules 0.906 Prenol lipids 0.793 Terpene glycosides 0.567 Terpene glycosides 0.567 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Monocarboxylic acids and derivatives; Hexoses; Monosaccharides; Sesquiterpenoids; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 443.228 370 6.163 731124988089683027 731117671671538222 3109 +1 C22H38O11 [M + Na]+ C22H38NaO11+ Fatty acids 0.824 Fatty acyl glycosides 0.961 Fatty acyl glycosides of mono- and disaccharides 0.797 Lipids and lipid-like molecules 0.996 Saccharolipids 0.979 Saccharolipids 0.979 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Branched fatty acids; Hydroxy fatty acids; Dicarboxylic acids and derivatives; Hydroxy acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Heterocyclic fatty acids; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Methyl-branched fatty acids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 501.231 370 6.163 731125125692215006 731117671709286962 3110 +1 C22H28O7 [M - H2O + H]+ C22H27O6+ Shikimates and Phenylpropanoids 0.998 Lignans 0.995 Furanoid lignans 0.713 Lignans, neolignans and related compounds 0.907 Furanoid lignans 0.837 Tetrahydrofuran lignans 0.667 7,7'-epoxylignans 0.856 7,7'-epoxylignans 0.856 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 7,7'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 387.181 370 6.168 731124991801642124 731117671826727486 3113 +1 C14H18O4 [M + H]+ C14H19O4+ Shikimates and Phenylpropanoids 0.354 Aromatic polyketides 0.233 Cinnamic acids and derivatives 0.112 Benzenoids 0.880 Phenol ethers 0.692 Anisoles 0.681 Anisoles 0.681 Organic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 251.128 370 6.168 731124994955758754 731117671788978746 3112 +1 C14H16O3 [M + H]+ C14H17O3+ Terpenoids 0.817 Sesquiterpenoids 0.865 Eudesmane sesquiterpenoids 0.076 Benzenoids 0.507 Benzenoids 0.507 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Methyl esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 233.118 370 6.168 731125012022381936 731117671747035702 3111 +2 C38H49N3O11 [M + Na]+ C38H49N3NaO11+ Polyketides 0.862 Linear polyketides 0.699 Open-chain polyketides 0.511 Benzenoids 0.875 Phenol ethers 0.781 Anisoles 0.780 Anisoles 0.780 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Dialkyl ethers; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 746.324 370 6.169 731125143476064019 731117671864476226 3114 +1 C22H28O7 [M + H]+ C22H29O7+ Shikimates and Phenylpropanoids 0.998 Lignans 0.996 Furanoid lignans 0.761 Lignans, neolignans and related compounds 0.918 Furanoid lignans 0.866 Tetrahydrofuran lignans 0.691 7,7'-epoxylignans 0.871 7,7'-epoxylignans 0.871 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 405.192 370 6.169 731125006334905590 731117671939973706 3116 +1 C34H48O17 [M + Na]+ C34H48NaO17+ Shikimates and Phenylpropanoids 0.998 Lignans 0.998 Furofuranoid lignans 0.911 Lignans, neolignans and related compounds 0.985 Lignan glycosides 0.992 Lignan glycosides 0.992 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Primary alcohols; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Lignan glycosides; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Furofurans; Furofuran lignans; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Furanoid lignans; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; Phenoxy compounds; Chemical entities 751.279 370 6.169 731125046377926108 731117671981916750 3117 +1 C13H12O2 [M + H]+ C13H13O2+ Terpenoids 0.651 Sesquiterpenoids 0.460 Naphthoquinones 0.089 Benzenoids 0.939 Benzenoids 0.939 Organic compounds; Organoheterocyclic compounds; Furans; Organooxygen compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 201.091 370 6.169 731125147095748385 731117671902224966 3115 +1 C19H30O10 [M + Na]+ C19H30NaO10+ Terpenoids 0.497 Fatty acyl glycosides 0.535 Fatty acyl glycosides of mono- and disaccharides 0.596 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.974 Glycosyl compounds 0.765 O-glycosyl compounds 0.763 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 441.174 370 6.171 731125014366997908 731117672019665490 3118 +2 C19H30O10 [M + H3N + H]+ C19H34NO10+ Terpenoids 0.607 Monoterpenoids 0.594 Fatty acyl glycosides of mono- and disaccharides 0.363 Lipids and lipid-like molecules 0.848 Saccharolipids 0.529 Saccharolipids 0.529 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Monoterpenoids; Monocyclic monoterpenoids; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 436.219 370 6.172 731125025024724396 731117672061608534 3119 +1 C27H33N3O7 [M + Na]+ C27H33N3NaO7+ Amino acids and Peptides 0.691 Amino acid glycosides 0.856 Cyanogenic glycosides 0.919 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.938 Glycosyl compounds 0.740 O-glycosyl compounds 0.603 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Nitriles; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 534.219 370 6.175 731125057186647564 731117672103551578 3120 +1 C20H26O6 [M - H4O2 + H]+ C20H23O4+ Shikimates and Phenylpropanoids 0.999 Lignans 0.993 Dibenzylbutane lignans 0.933 Lignans, neolignans and related compounds 0.908 Dibenzylbutane lignans 0.510 Dibenzylbutane lignans 0.510 Organic compounds; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Primary alcohols; Organooxygen compounds; Lignans, neolignans and related compounds; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 327.160 371 6.178 731125026396261822 731117672141300318 3121 +1 C12H15NO2 [M + H]+ C12H16NO2+ Alkaloids 0.371 Lysine alkaloids 0.304 Indolizidine alkaloids 0.030 Organoheterocyclic compounds 0.954 Isoindoles and derivatives 0.499 Isoindolines 0.520 Isoindolones 0.532 Isoindolones 0.532 Organic compounds; Organoheterocyclic compounds; Lactams; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Pyrrolidones; Carboxylic acid imides; N-substituted carboxylic acid imides; Isoindolones; Carbonyl compounds; Isoindolines; Pyrrolidine-2-ones; Dicarboximides; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 206.118 371 6.180 731125071359200824 731117672179049058 3122 +1 C20H27NO7 [M + Na]+ C20H27NNaO7+ Amino acids and Peptides 0.777 Amino acid glycosides 0.952 Cyanogenic glycosides 0.972 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.994 Monosaccharides 0.889 Hexoses 0.747 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 416.169 371 6.180 731124997149379773 731117672254546538 3124 +3 C21H32N6O3 [M + Na]+ C21H32N6NaO3+ Amino acids and Peptides 0.796 Oligopeptides 0.174 Dipeptides 0.020 Organic acids and derivatives 0.834 Carboxylic acids and derivatives 0.754 Amino acids, peptides, and analogues 0.604 Amino acids and derivatives 0.592 Amino acids and derivatives 0.592 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Tetrazoles; Alcohols and polyols; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 439.245 371 6.181 731125058138754585 731117672309072494 3125 +1 C18H14N2O5 [M + H]+ C18H15N2O5+ Alkaloids 0.958 Tryptophan alkaloids 0.616 Pyrroloquinoline alkaloids 0.799 Benzenoids 0.972 Benzenoids 0.972 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 339.098 371 6.181 731125011523259749 731117672405541494 3127 +1 C18H37NO10 [M + H]+ C18H38NO10+ Amino acids and Peptides 0.990 Amino acid glycosides 0.998 Cyanogenic glycosides 0.998 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.993 Glycosyl compounds 0.948 Cyanogenic glycosides 0.815 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 428.250 371 6.181 731125170709679993 731117672346821234 3126 +1 C14H17NO2 [M - H2O + H]+ C14H16NO+ Alkaloids 0.971 Lysine alkaloids 0.826 Piperidine alkaloids 0.909 Organic oxygen compounds 0.999 Organooxygen compounds 0.992 Carbonyl compounds 0.777 Ketones 0.642 Phenylketones 0.501 Organic compounds; Organoheterocyclic compounds; Ketones; Piperidines; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Aryl alkyl ketones; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Phenylketones; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 214.123 371 6.181 731125007152794886 731117672447484538 3128 +1 C27H39N7O16 [M + H]+ C27H40N7O16+ Amino acids and Peptides 0.457 Monoterpenoids 0.364 Cyanogenic glycosides 0.175 Organic acids and derivatives 0.922 Carboxylic acids and derivatives 0.857 Amino acids, peptides, and analogues 0.553 Amino acids and derivatives 0.549 Amino acids and derivatives 0.549 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Amines; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 718.254 371 6.181 731125175935782814 731117672489427582 3129 +1 C14H17NO2 [M + H]+ C14H18NO2+ Alkaloids 0.716 Lysine alkaloids 0.512 Piperidine alkaloids 0.626 Organoheterocyclic compounds 0.940 Piperidines 0.907 Piperidinones 0.704 Piperidinones 0.704 Organic compounds; Organoheterocyclic compounds; Ketones; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Piperidinones; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 232.134 371 6.182 731125007802912046 731117672527176322 3130 +1 C19H30N2O6 [M + H]+ C19H31N2O6+ Alkaloids 0.842 Ornithine alkaloids 0.738 Pyrrolidine alkaloids 0.138 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.994 Amino acids, peptides, and analogues 0.619 Amino acids and derivatives 0.619 Amino acids and derivatives 0.619 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 383.218 371 6.185 731125005869337835 731117672564925062 3131 +1 C17H23NO6 [M + H]+ C17H24NO6+ Alkaloids 0.971 Ornithine alkaloids 0.715 Pyrrolidine alkaloids 0.571 Benzenoids 0.994 Phenols 0.577 Methoxyphenols 0.693 Methoxyphenols 0.693 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 338.160 371 6.188 731125007345732889 731117672606868106 3132 +1 C17H23NO6 [M + Na]+ C17H23NNaO6+ Alkaloids 0.854 Ornithine alkaloids 0.789 Tropane alkaloids 0.238 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.995 Amino acids, peptides, and analogues 0.881 Amino acids and derivatives 0.881 Alpha amino acids and derivatives 0.545 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Aralkylamines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 360.142 371 6.190 731125009786817860 731117672644616846 3133 +1 C17H29NO [M + H]+ C17H30NO+ Alkaloids 0.730 Pseudoalkaloids (transamidation) 0.847 Terpenoid alkaloids 0.645 Organic oxygen compounds 0.996 Organooxygen compounds 0.988 Alcohols and polyols 0.681 Cyclic alcohols and derivatives 0.633 Cyclic alcohols and derivatives 0.633 Organic compounds; Alcohols and polyols; Organonitrogen compounds; Organooxygen compounds; Cyclic alcohols and derivatives; Amines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 264.232 372 6.194 731125171582095236 731117672686559890 3134 +1 C38H52N6O9 [M + H]+ C38H53N6O9+ Amino acids and Peptides 0.999 Oligopeptides 0.999 Cyclic peptides 0.519 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.999 Peptides 0.966 Oligopeptides 0.930 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenols; Phenethylamines; Amphetamines and derivatives; Pyrrolidines; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Pyrrolidinecarboxamides; Benzene and substituted derivatives; Alpha amino acid amides; N-acyl-alpha amino acids; Benzenoids; Amines; Primary amines; N-acylpyrrolidines; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Amino acids; Tyrosine and derivatives; Phenylalanine and derivatives; Proline and derivatives; Isoleucine and derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Oligopeptides; Chemical entities 737.388 372 6.201 731125211721584702 731117672728502934 3135 +1 C14H17NO4 [M + H]+ C14H18NO4+ Alkaloids 0.812 Ornithine alkaloids 0.636 Pyrrolidine alkaloids 0.974 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.947 Amino acids and derivatives 0.947 Alpha amino acids 0.503 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Benzene and substituted derivatives; Phenol ethers; Alpha amino acids; Pyrrolidine carboxylic acids; Benzenoids; Amines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Amino acids; Proline and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 264.123 372 6.204 731125009182838073 731117672766251674 3136 +1 C15H17NO4 [M + H]+ C15H18NO4+ Alkaloids 0.721 Lysine alkaloids 0.545 Piperidine alkaloids 0.464 Phenylpropanoids and polyketides 0.780 Cinnamic acids and derivatives 0.881 Hydroxycinnamic acids and derivatives 0.695 Coumaric acids and derivatives 0.594 Coumaric acids and derivatives 0.594 Organic compounds; Organoheterocyclic compounds; Styrenes; Coumaric acids and derivatives; Phenols; Pyrrolidines; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Hydroxycinnamic acids and derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 276.124 372 6.205 731125010231414095 731117672804000414 3137 +1 C29H34N2O10 [M + H]+ C29H35N2O10+ Polyketides 0.846 Polycyclic aromatic polyketides 0.884 Tetracyclines 0.930 Organic acids and derivatives 0.975 Carboxylic acids and derivatives 0.737 Amino acids, peptides, and analogues 0.737 Amino acids and derivatives 0.735 Amino acids and derivatives 0.735 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Naphthalenes; Ketones; Alcohols and polyols; Phenols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Tertiary alcohols; Carbonyl compounds; Trialkylamines; Polyols; Benzenoids; Amines; Tertiary amines; Cyclic ketones; Vinylogous acids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 571.230 373 6.210 731125289341374846 731117672879497894 3139 +1 C16H21NO6 [M + H]+ C16H22NO6+ Amino acids and Peptides 0.501 Small peptides 0.463 Aminoacids 0.178 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.998 Amino acids, peptides, and analogues 0.933 Amino acids and derivatives 0.932 N-acyl-alpha amino acids 0.777 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Benzene and substituted derivatives; Phenol ethers; N-acyl-alpha amino acids; Pyrrolidine carboxylic acids; Benzenoids; N-acylpyrrolidines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Proline and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 324.145 373 6.210 731125068154752546 731117673999377066 3140 +1 C24H35N5O10 [M + Na]+ C24H35N5NaO10+ Amino acids and Peptides 0.880 Amino acid glycosides 0.644 Cyanogenic glycosides 0.864 Lipids and lipid-like molecules 0.798 Saccharolipids 0.851 Saccharolipids 0.851 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 576.230 373 6.218 731125044821839302 731117674041320110 3141 +1 C15H16N2O2 [M + H]+ C15H17N2O2+ Alkaloids 0.915 Nicotinic acid alkaloids 0.471 Pyridine alkaloids 0.470 Organoheterocyclic compounds 0.999 Pyridines and derivatives 0.997 Pyridinecarboxylic acids and derivatives 0.953 Pyridinecarboxamides 0.895 Nicotinamides 0.791 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Pyridinecarboxylic acids and derivatives; Pyridinecarboxamides; Secondary carboxylic acid amides; Nicotinamides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 257.129 373 6.219 731125045631339985 731117674079068850 3142 +2 C28H32O5 [M + Na]+ C28H32NaO5+ Shikimates and Phenylpropanoids 0.995 Flavonoids 0.939 Chalcones 0.927 Phenylpropanoids and polyketides 0.979 Linear 1,3-diarylpropanoids 0.845 Chalcones and dihydrochalcones 0.666 Chalcones and dihydrochalcones 0.666 Organic compounds; Styrenes; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Acryloyl compounds; Benzoyl derivatives; Organooxygen compounds; Cinnamic acids and derivatives; Enones; Chalcones and dihydrochalcones; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Alpha,beta-unsaturated carbonyl compounds; Linear 1,3-diarylpropanoids; Aryl ketones; Alpha,beta-unsaturated ketones; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 471.213 373 6.221 731125013301644680 731117674121011894 3143 +1 C28H32O15 [M + H]+ C28H33O15+ Shikimates and Phenylpropanoids 0.997 Flavonoids 0.997 Flavones 0.993 Phenylpropanoids and polyketides 0.993 Flavonoids 0.962 Flavonoid glycosides 0.957 Flavonoid C-glycosides 0.977 Flavonoid 8-C-glycosides 0.589 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Disaccharides; Flavones; Acetals; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; O-methylated flavonoids; 7-O-methylated flavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 1-benzopyrans; Flavonoid 8-C-glycosides; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 609.182 373 6.223 731125098303409820 731117674158760634 3144 +1 C15H20O3 [M + H]+ C15H21O3+ Terpenoids 0.998 Sesquiterpenoids 0.988 Guaiane sesquiterpenoids 0.220 Lipids and lipid-like molecules 0.879 Prenol lipids 0.891 Terpene lactones 0.754 Sesquiterpene lactones 0.706 Sesquiterpene lactones 0.706 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Ketones; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Gamma butyrolactones; Terpene lactones; Sesquiterpene lactones; Sesquiterpenoids; Carbonyl compounds; Tetrahydrofurans; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 249.149 373 6.223 731125101247811239 731117674196509374 3145 +1 C28H32O14 [M + H]+ C28H33O14+ Shikimates and Phenylpropanoids 1.000 Flavonoids 1.000 Flavones 0.997 Phenylpropanoids and polyketides 0.999 Flavonoids 0.990 Flavonoid glycosides 0.988 Flavonoid C-glycosides 0.981 Flavonoid 8-C-glycosides 0.691 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Dialkyl ethers; Disaccharides; Flavones; Acetals; Secondary alcohols; Flavonoid C-glycosides; Oxanes; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; O-methylated flavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 1-benzopyrans; Flavonoid 8-C-glycosides; Vinylogous acids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 593.187 373 6.225 731125295653802377 731117674234258114 3146 +1 C30H26O13 [M + H]+ C30H27O13+ Shikimates and Phenylpropanoids 0.999 Flavonoids 0.987 Flavones 0.996 Phenylpropanoids and polyketides 1.000 Flavonoids 0.982 Flavonoid glycosides 0.970 Flavonoid C-glycosides 0.890 Flavonoid C-glycosides 0.890 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Catechols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Flavonoids; Coumaric acid esters; Cinnamic acids and derivatives; Pyranones and derivatives; Carboxylic acid derivatives; Flavonoid glycosides; Monocarboxylic acids and derivatives; Dialkyl ethers; Carboxylic acid esters; Benzenediols; Hydroxycinnamic acids and derivatives; Monosaccharides; Flavones; Secondary alcohols; Flavonoid C-glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; C-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 3'-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; Hydroxycinnamic acid esters; 1-benzopyrans; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Vinylogous acids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 595.146 374 6.226 731125636436811215 731117674276201158 3147 +1 C14H17NO5 [M + K]+ C14H17KNO5+ Amino acids and Peptides 0.574 Phenylpropanoids (C6-C3) 0.880 Cinnamic acid amides 0.846 Phenylpropanoids and polyketides 0.671 Cinnamic acids and derivatives 0.752 Cinnamic acids and derivatives 0.752 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 318.075 374 6.236 731125102891978418 731117674313949898 3148 +1 C14H17NO5 [M + H]+ C14H18NO5+ Alkaloids 0.885 Ornithine alkaloids 0.501 Pyrrolidine alkaloids 0.849 Benzenoids 0.994 Phenol ethers 0.902 Anisoles 0.843 Anisoles 0.843 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Lactams; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Pyrrolidones; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Pyrrolidine-2-ones; N-alkylpyrrolidines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 280.119 374 6.237 731125176875306921 731117674351698638 3149 +1 C16H24N2O5 [M + H]+ C16H25N2O5+ Amino acids and Peptides 0.927 Small peptides 0.865 Dipeptides 0.690 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.947 Amino acids and derivatives 0.943 N-acyl-alpha amino acids and derivatives 0.601 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 325.177 374 6.238 731125104804581053 731117674389447378 3150 +1 C15H13N5O [M + Na]+ C15H13N5NaO+ Alkaloids 0.916 Pseudoalkaloids (transamidation) 0.086 Purine alkaloids 0.165 Benzenoids 0.915 Phenol ethers 0.658 Phenol ethers 0.658 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organonitrogen compounds; Organooxygen compounds; Azoles; Diazines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 302.101 374 6.238 731125180364967860 731117674427196118 3151 +1 C11H14O4 [M + H]+ C11H15O4+ Polyketides 0.997 Phloroglucinols 0.997 Acyl phloroglucinols 0.988 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbonyl compounds 0.992 Ketones 0.987 Alkyl-phenylketones 0.956 Organic compounds; Ketones; Alcohols and polyols; Phenols; Organic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Butyrophenones; Phloroglucinols and derivatives; Benzenetriols and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Acylphloroglucinols and derivatives; Aryl ketones; Aryl alkyl ketones; Vinylogous acids; Organic oxides; Hydrocarbon derivatives; Phenylketones; Alkyl-phenylketones; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 211.097 374 6.238 731125186916470719 731117674469139162 3152 +1 C18H21NO4 [M + H]+ C18H22NO4+ Alkaloids 0.999 Tyrosine alkaloids 0.999 Isoquinoline alkaloids 0.929 Organoheterocyclic compounds 0.877 Isoquinolines and derivatives 0.751 Benzylisoquinolines 0.885 Benzylisoquinolines 0.885 Organic compounds; Organoheterocyclic compounds; Benzylisoquinolines; Alkyl aryl ethers; Phenols; Catechols; Anisoles; Methoxyphenols; Ethers; Organonitrogen compounds; Organooxygen compounds; Dialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Secondary amines; Isoquinolines and derivatives; Tetrahydroisoquinolines; Aralkylamines; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 316.155 374 6.238 731128251983836228 731117674506887902 3153 +1 C14H15NO3 [M + H]+ C14H16NO3+ Alkaloids 0.910 Lysine alkaloids 0.585 Piperidine alkaloids 0.357 Benzenoids 0.995 Phenol ethers 0.956 Anisoles 0.915 Anisoles 0.915 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Lactams; Delta lactams; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Pyrrolidones; Piperidinones; Piperidinediones; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Pyrrolidine-2-ones; Dicarboximides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 246.113 374 6.238 731128252747199579 731117674544636642 3154 +1 C25H38O11 [M + H]+ C25H39O11+ Terpenoids 0.957 Apocarotenoids 0.940 Megastigmanes 0.612 Lipids and lipid-like molecules 0.998 Saccharolipids 0.988 Saccharolipids 0.988 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Branched fatty acids; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Sesquiterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Alpha,beta-unsaturated carbonyl compounds; Cyclic ketones; Methyl-branched fatty acids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 515.250 375 6.246 731125655042743814 731117674582385382 3155 +1 C13H13NO2 [M + H]+ C13H14NO2+ Alkaloids 0.832 Lysine alkaloids 0.357 Piperidine alkaloids 0.162 Organoheterocyclic compounds 0.975 Piperidines 0.333 Piperidinones 0.773 Piperidinediones 0.794 Piperidinediones 0.794 Organic compounds; Organoheterocyclic compounds; Lactams; Delta lactams; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Pyrrolidones; Piperidinones; Piperidinediones; N-unsubstituted carboxylic acid imides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Pyrrolidine-2-ones; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 216.102 375 6.247 731125074504928846 731117674620134122 3156 +1 C20H27NO4 [M + H]+ C20H28NO4+ Alkaloids 0.987 Tyrosine alkaloids 0.992 Phenylethylamines 0.768 Benzenoids 0.999 Benzene and substituted derivatives 0.974 Methoxybenzenes 0.938 Dimethoxybenzenes 0.919 Dimethoxybenzenes 0.919 Organic compounds; Alkyl aryl ethers; Anisoles; Phenethylamines; Ethers; Organonitrogen compounds; Organooxygen compounds; Dialkylamines; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Secondary amines; Phenylpropanes; Aralkylamines; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 346.201 375 6.248 731125077260586585 731117674657882862 3157 +1 C34H41NO12S [M + H]+ C34H42NO12S+ Alkaloids 0.295 Lignans 0.282 Depsides and depsidones 0.196 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.998 Amino acids, peptides, and analogues 0.695 Amino acids and derivatives 0.699 Alpha amino acids and derivatives 0.769 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Thioethers; Carboxylic acid esters; Secondary alcohols; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Sulfenyl compounds; Acetamides; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 688.243 375 6.248 731125172173492115 731117674699825906 3158 +1 C17H22N2O3 [M + H]+ C17H23N2O3+ Alkaloids 0.343 Ornithine alkaloids 0.573 Polyamines 0.779 Organic acids and derivatives 0.996 Carboxylic acids and derivatives 0.987 Amino acids, peptides, and analogues 0.731 Amino acids and derivatives 0.732 Amino acids and derivatives 0.732 Organic compounds; Amino acids, peptides, and analogues; Naphthalenes; Phenols; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Salicylic acid and derivatives; Carboxylic acid derivatives; Hydroxybenzoic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Naphthalenecarboxylic acids and derivatives; Benzene and substituted derivatives; Naphthalenecarboxamides; Naphthols and derivatives; Benzenoids; Amines; Vinylogous acids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 303.171 375 6.250 731125079051554415 731117674737574646 3159 +1 C14H16O4 [M + H]+ C14H17O4+ Polyketides 0.377 Coumarins 0.292 Isocoumarins 0.412 Benzenoids 0.990 Phenol ethers 0.878 Anisoles 0.884 Anisoles 0.884 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Carbonyl compounds; Phenol ethers; Benzenoids; Aryl ketones; Aryl alkyl ketones; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 249.113 375 6.250 731125662789623346 731117674871792378 3160 +1 C13H15NO2 [M + H]+ C13H16NO2+ Amino acids and Peptides 0.795 Phenylpropanoids (C6-C3) 0.984 Cinnamic acid amides 0.914 Phenylpropanoids and polyketides 0.992 Cinnamic acids and derivatives 0.996 Cinnamic acid amides 0.563 Cinnamic acid amides 0.563 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 218.118 375 6.253 731125663322299977 731117674917929726 3161 +2 C34H43N7O7 [M + Na]+ C34H43N7NaO7+ Fatty acids 0.647 Glycerolipids 0.144 Pyrimidine nucleosides 0.194 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.401 Glycosyl compounds 0.642 Glycosyl compounds 0.642 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Glycosyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 684.308 375 6.254 731125087549214330 731117674993427206 3163 +1 C28H32N8O7S [M + H]+ C28H33N8O7S+ Amino acids and Peptides 0.707 Oligopeptides 0.395 Cyclamides 0.138 Benzenoids 0.999 Phenol ethers 0.991 Anisoles 0.986 Anisoles 0.986 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organosulfonic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Sulfonyls; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 625.218 375 6.254 731125192822050784 731117674955678466 3162 +1 C38H42N2O11 [M + H]+ C38H43N2O11+ Alkaloids 0.365 Tyrosine alkaloids 0.555 Arylnaphthalene and aryltetralin lignans 0.397 Lignans, neolignans and related compounds 0.593 Aryltetralin lignans 0.958 Aryltetralin lignans 0.958 Organic compounds; Organoheterocyclic compounds; Lactones; Alkyl aryl ethers; Anisoles; Methoxyphenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Lignans, neolignans and related compounds; Naphthofurans; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryltetralin lignans; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Furanonaphthodioxoles; Chemical entities 703.287 375 6.256 731125160525909839 731117675031175946 3164 +1 C25H35NO11 [M + H]+ C25H36NO11+ Alkaloids 0.750 Tyrosine alkaloids 0.864 Isoquinoline alkaloids 0.475 Lignans, neolignans and related compounds 0.578 Lignans, neolignans and related compounds 0.578 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Organonitrogen compounds; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Secondary alcohols; Dialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Secondary amines; Aralkylamines; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 526.229 376 6.260 731125217669107797 731117675073118990 3165 +1 C12H8O3 [M + H]+ C12H9O3+ Shikimates and Phenylpropanoids 0.761 Styrylpyrones 0.164 Kavalactones and derivatives 0.167 Organoheterocyclic compounds 0.993 Benzodioxoles 0.967 Benzodioxoles 0.967 Organic compounds; Organoheterocyclic compounds; Aldehydes; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 201.055 376 6.262 731125091215036038 731117675110867730 3166 +1 C19H31NO10 [M + H]+ C19H32NO10+ Amino acids and Peptides 0.981 Amino acid glycosides 0.996 Cyanogenic glycosides 0.998 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.983 Glycosyl compounds 0.914 Cyanogenic glycosides 0.703 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 434.203 376 6.263 731125232705687716 731117675152810774 3167 +1 C27H36O11 [M + Na]+ C27H36NaO11+ Shikimates and Phenylpropanoids 0.996 Lignans 0.924 Furofuranoid lignans 0.687 Lignans, neolignans and related compounds 0.864 Lignan glycosides 0.912 Lignan glycosides 0.912 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Ethers; Phenylpropanoids and polyketides; Primary alcohols; Organooxygen compounds; Lignans, neolignans and related compounds; Hexoses; Lignan glycosides; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Furanoid lignans; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 559.216 376 6.264 731125097619738257 731117675190559514 3168 +2 C27H36O11 [M + H3N + H]+ C27H40NO11+ Shikimates and Phenylpropanoids 0.993 Lignans 0.931 Arylnaphthalene and aryltetralin lignans 0.678 Lignans, neolignans and related compounds 0.846 Lignan glycosides 0.924 Lignan glycosides 0.924 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Primary alcohols; Organooxygen compounds; Lignans, neolignans and related compounds; Hexoses; Lignan glycosides; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Fatty acyl glycosides of mono- and disaccharides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 554.261 376 6.265 731125128116522730 731117675232502558 3169 +2 C30H39N5O7 [M + H]+ C30H40N5O7+ Amino acids and Peptides 0.627 Oligopeptides 0.128 Linear peptides 0.039 Organic acids and derivatives 0.841 Carboxylic acids and derivatives 0.687 Amino acids, peptides, and analogues 0.518 Amino acids and derivatives 0.505 Amino acids and derivatives 0.505 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 582.292 376 6.265 731125135712407291 731117675274445602 3170 +1 C20H23NO3 [M + H]+ C20H24NO3+ Alkaloids 0.991 Tyrosine alkaloids 0.999 Isoquinoline alkaloids 0.541 Alkaloids and derivatives 0.622 6,6a-secoaporphines 0.720 6,6a-secoaporphines 0.720 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Phenanthrenes and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tertiary amines; 6,6a-secoaporphines; Aralkylamines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 326.176 376 6.266 731125139332091654 731117675312194342 3171 +1 C11H10O4 [M + H]+ C11H11O4+ Shikimates and Phenylpropanoids 0.667 Coumarins 0.581 Simple coumarins 0.356 Benzenoids 0.891 Phenol ethers 0.573 Anisoles 0.561 Anisoles 0.561 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 207.066 377 6.276 731125147695533869 731117675354137386 3172 +1 C25H28N2O6S [M + H]+ C25H29N2O6S+ Amino acids and Peptides 0.707 Small peptides 0.095 Dipeptides 0.025 Benzenoids 0.993 Benzene and substituted derivatives 0.952 Benzenesulfonamides 0.581 Benzenesulfonamides 0.581 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Benzenesulfonamides; Organic acids and derivatives; Carboxylic acids and derivatives; Organosulfonic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Sulfonyls; Carboxylic acid esters; Organosulfonamides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-arylamides; Fatty Acyls; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Benzenesulfonyl compounds; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 485.175 377 6.284 731125842066760965 731117675391886126 3173 +1 C15H19NO4 [M + H]+ C15H20NO4+ Amino acids and Peptides 0.896 Phenylpropanoids (C6-C3) 0.990 Cinnamic acid amides 0.928 Phenylpropanoids and polyketides 0.979 Cinnamic acids and derivatives 0.978 Cinnamic acids and derivatives 0.978 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 278.139 377 6.284 731125109036633811 731117675471577906 3174 +1 C29H34N2O9 [M + H]+ C29H35N2O9+ Polyketides 0.765 Polycyclic aromatic polyketides 0.933 Tetracyclines 0.797 Benzenoids 0.984 Naphthalenes 0.624 Naphthalenes 0.624 Organic compounds; Naphthalenes; Ketones; Alcohols and polyols; Phenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Trialkylamines; Polyols; Benzenoids; Amines; Tertiary amines; Vinylogous acids; Aralkylamines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 555.235 377 6.291 731125170160226157 731117675509326646 3176 +1 C14H13NO6 [M + H]+ C14H14NO6+ Alkaloids 0.947 Tryptophan alkaloids 0.853 Simple indole alkaloids 0.722 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.998 Amino acids, peptides, and analogues 0.483 Amino acids and derivatives 0.481 Alpha amino acids and derivatives 0.548 Organic compounds; Organoheterocyclic compounds; Alpha amino acids and derivatives; Pyrroles; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acids; Indolyl carboxylic acids and derivatives; Carbonyl compounds; Substituted pyrroles; Benzenoids; Indoles; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; 3-alkylindoles; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 292.082 377 6.291 731125171775033224 731117675547075386 3177 +1 C25H24O14 [M + H]+ C25H25O14+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.953 Flavones 0.924 Phenylpropanoids and polyketides 0.998 Flavonoids 0.882 Flavonoid glycosides 0.901 Flavonoid O-glycosides 0.895 Flavonoid-7-O-glycosides 0.657 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; 1,3-dicarbonyl compounds; Phenols; Anisoles; Chromones; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Flavonoids; Dicarboxylic acids and derivatives; Pyranones and derivatives; Carboxylic acid derivatives; Flavonoid glycosides; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; O-methylated flavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 1-benzopyrans; Flavonoid-7-O-glycosides; Vinylogous acids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 549.125 378 6.292 731125216956076105 731117675584824126 3178 +1 C21H27NO9 [M + H]+ C21H28NO9+ Amino acids and Peptides 0.692 Amino acid glycosides 0.829 Cyanogenic glycosides 0.776 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.994 Monosaccharides 0.942 Hexoses 0.817 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 438.177 378 6.294 731125187042299850 731117675622572866 3179 +1 C14H13NO6 [M + Na]+ C14H13NNaO6+ Alkaloids 0.708 Tryptophan alkaloids 0.616 Simple indole alkaloids 0.320 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.870 Amino acids and derivatives 0.868 Alpha amino acids and derivatives 0.876 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrroles; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acids; Indolyl carboxylic acids and derivatives; Carbonyl compounds; Substituted pyrroles; Benzenoids; Indoles; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; 3-alkylindoles; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 314.064 378 6.294 731125150769958712 731117675693876042 3181 +2 C17H16N6O2 [M + H]+ C17H17N6O2+ Amino acids and Peptides 0.796 Small peptides 0.311 Other indole diketopiperazine alkaloids 0.123 Organic acids and derivatives 0.933 Carboxylic acids and derivatives 0.890 Amino acids, peptides, and analogues 0.582 Amino acids and derivatives 0.580 Amino acids and derivatives 0.580 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrroles; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Diazines; Secondary carboxylic acid amides; Carbonyl compounds; Substituted pyrroles; Benzenoids; Amines; Indoles; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; 3-alkylindoles; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 337.140 378 6.294 731125152779030340 731117675731624782 3182 +1 C17H14ClNO5 [M + K]+ C17H14ClKNO5+ Alkaloids 0.287 Flavonoids 0.073 Chalcones 0.072 Benzenoids 0.997 Benzene and substituted derivatives 0.976 Phenoxyacetic acid derivatives 0.622 Phenoxyacetic acid derivatives 0.622 Organic compounds; Halobenzenes; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Phenoxyacetic acid derivatives; Aryl chlorides; Chlorobenzenes; Monocarboxylic acids and derivatives; Organochlorides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Organic oxides; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 386.020 378 6.294 731125207657304082 731117675769373522 3183 +2 C15H12N6O2 [M + H]+ C15H13N6O2+ Amino acids and Peptides 0.819 Small peptides 0.621 Aminoacids 0.415 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.940 Amino acids and derivatives 0.938 Alpha amino acids and derivatives 0.886 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrroles; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Azoles; Monocarboxylic acids and derivatives; Carboxylic acids; Indolyl carboxylic acids and derivatives; Carbonyl compounds; Substituted pyrroles; Benzenoids; Indoles; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; 3-alkylindoles; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 309.109 378 6.294 731125219636236385 731117675660321606 3180 +1 C15H17NO6 [M + Na]+ C15H17NNaO6+ Alkaloids 0.604 Tyrosine alkaloids 0.046 Piperidine alkaloids 0.041 Benzenoids 0.981 Phenol ethers 0.844 Anisoles 0.822 Anisoles 0.822 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 330.095 378 6.298 731125227135651971 731117675811316566 3184 +1 C17H24N2O6 [M + H]+ C17H25N2O6+ Amino acids and Peptides 0.543 Small peptides 0.166 Dipeptides 0.298 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.854 Amino acids and derivatives 0.852 Glutamine and derivatives 0.529 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenols; Lactams; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Primary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Glutamine and derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 353.171 378 6.298 731125229497045134 731117675849065306 3185 +1 C10H25NO3Si [M + H]+ C10H26NO3Si+ Fatty acids 0.926 Fatty amides 0.205 N-acyl amines 0.141 Organic nitrogen compounds 0.988 Organonitrogen compounds 0.986 Amines 0.986 Alkanolamines 0.901 1,2-aminoalcohols 0.899 Organic compounds; Alcohols and polyols; Organonitrogen compounds; Organooxygen compounds; Secondary alcohols; 1,2-aminoalcohols; Dialkylamines; Amines; Secondary amines; Alkanolamines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 236.168 378 6.298 731125161511571290 731117675891008350 3186 +1 C22H32O10 [M + H]+ C22H33O10+ Terpenoids 0.722 Apocarotenoids 0.804 Megastigmanes 0.848 Lipids and lipid-like molecules 0.806 Saccharolipids 0.554 Saccharolipids 0.554 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Phenols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Sesquiterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Cyclic ketones; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; Phenoxy compounds; Chemical entities 457.208 378 6.299 731125167551369058 731117675928757090 3187 +1 C27H39N7O16 [M + H]+ C27H40N7O16+ Amino acids and Peptides 0.473 Monoterpenoids 0.405 Cyanogenic glycosides 0.162 Organic acids and derivatives 0.917 Carboxylic acids and derivatives 0.825 Amino acids, peptides, and analogues 0.601 Amino acids and derivatives 0.598 Amino acids and derivatives 0.598 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Pyrimidines and pyrimidine derivatives; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Amines; Primary amines; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 718.254 378 6.300 731125307922141696 731117675970700134 3188 +2 C33H40N8O2 [M + H]+ C33H41N8O2+ Alkaloids 0.854 Pseudoalkaloids (transamidation) 0.066 Purine alkaloids 0.065 Organoheterocyclic compounds 0.998 Diazanaphthalenes 0.470 Benzodiazines 0.372 Quinazolines 0.530 Quinazolinamines 0.603 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organonitrogen compounds; Organooxygen compounds; Quinazolines; Aminopyrimidines and derivatives; Diazines; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Quinazolinamines; Phenol ethers; Benzenoids; Amines; Tertiary amines; Tertiary alkylarylamines; Imidolactams; Dialkylarylamines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 581.334 378 6.305 731125208273866782 731117676008448874 3189 +1 C19H21NO5 [M + H]+ C19H22NO5+ Amino acids and Peptides 0.984 Phenylpropanoids (C6-C3) 0.994 Cinnamic acid amides 0.998 Phenylpropanoids and polyketides 0.990 Cinnamic acids and derivatives 0.988 Hydroxycinnamic acids and derivatives 0.845 Hydroxycinnamic acids and derivatives 0.845 Organic compounds; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 344.150 379 6.309 731125209494409256 731117676046197614 3190 +1 C21H28N2O5 [M + H]+ C21H29N2O5+ Amino acids and Peptides 0.541 Phenylpropanoids (C6-C3) 0.721 Cinnamic acid amides 0.651 Phenylpropanoids and polyketides 0.894 Cinnamic acids and derivatives 0.950 Hydroxycinnamic acids and derivatives 0.677 Hydroxycinnamic acids and derivatives 0.677 Organic compounds; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 389.208 379 6.309 731125189600825301 731117676121695094 3192 +1 C25H27FN2O6 [M + H]+ C25H28FN2O6+ Amino acids and Peptides 0.646 Oligopeptides 0.101 Dipeptides 0.038 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.998 Amino acids, peptides, and analogues 0.853 Amino acids and derivatives 0.849 Phenylalanine and derivatives 0.670 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Halobenzenes; Alpha amino acids and derivatives; Phenols; Lactams; Phenethylamines; Amphetamines and derivatives; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Monocarboxylic acids and derivatives; Pyrrolidones; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Organofluorides; Carboxylic acid imides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Phenylpropanoic acids; Aryl halides; Pyrrolidine-2-ones; Dicarboximides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 471.194 379 6.315 731125304981934574 731117676163638138 3193 +1 C13H22N2O2 [M + H]+ C13H23N2O2+ Alkaloids 0.782 Lysine alkaloids 0.627 Piperidine alkaloids 0.485 Organoheterocyclic compounds 0.991 Piperidines 0.972 N-acylpiperidines 0.960 N-acylpiperidines 0.960 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 239.176 379 6.316 731125305489445369 731117676201386878 3194 +1 C22H28O7 [M + H]+ C22H29O7+ Shikimates and Phenylpropanoids 0.993 Lignans 0.985 Neolignans 0.650 Lignans, neolignans and related compounds 0.824 Lignans, neolignans and related compounds 0.824 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Phenylpropanes; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 405.192 380 6.327 731125202942906358 731117676243329922 3195 +1 C20H25NO7 [M + H]+ C20H26NO7+ Alkaloids 0.902 Amino acid glycosides 0.403 Cyanogenic glycosides 0.546 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.987 Monosaccharides 0.920 Hexoses 0.706 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 392.171 380 6.329 731125241459200220 731117676285272966 3196 +1 C15H19NO4 [M + Na]+ C15H19NNaO4+ Alkaloids 0.939 Lysine alkaloids 0.893 Piperidine alkaloids 0.902 Organoheterocyclic compounds 0.984 Benzodioxoles 0.983 Benzodioxoles 0.983 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 300.121 380 6.332 731125197750357996 731117676323021706 3197 +1 C22H26O6 [M + H]+ C22H27O6+ Shikimates and Phenylpropanoids 1.000 Lignans 0.999 Dibenzocyclooctadienes lignans 0.933 Phenylpropanoids and polyketides 0.477 Tannins 0.498 Hydrolyzable tannins 0.613 Hydrolyzable tannins 0.613 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Dibenzocyclooctadiene lignans; Hydrolyzable tannins; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 387.181 380 6.334 731125221393649776 731117676369159054 3198 +1 C32H30O15 [M + H]+ C32H31O15+ Shikimates and Phenylpropanoids 0.999 Flavonoids 0.993 Flavones 0.844 Phenylpropanoids and polyketides 1.000 Flavonoids 0.988 Flavonoid glycosides 0.990 Flavonoid O-glycosides 0.977 Flavonoid-3-O-glycosides 0.855 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Flavonoids; Coumaric acid esters; Cinnamic acids and derivatives; Pyranones and derivatives; Carboxylic acid derivatives; Flavonoid glycosides; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Monosaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; Hydroxycinnamic acid esters; 1-benzopyrans; Cinnamic acid esters; Flavonoid-3-O-glycosides; Flavonoid-7-O-glycosides; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Vinylogous acids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 655.167 380 6.334 731125231644528793 731117676444656530 3199 +1 C19H28O10 [M + Na]+ C19H28NaO10+ Fatty acids 0.604 Fatty acyl glycosides 0.642 Fatty acyl glycosides of mono- and disaccharides 0.604 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.970 Glycosyl compounds 0.747 O-glycosyl compounds 0.771 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 439.158 380 6.338 731125233544548527 731117676486599574 3201 +1 C17H17NO4 [M + H]+ C17H18NO4+ Alkaloids 0.755 Tyrosine alkaloids 0.317 Dipeptides 0.035 Benzenoids 1.000 Benzene and substituted derivatives 0.990 Benzoic acids and derivatives 0.787 Benzamides 0.819 Benzamides 0.819 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Benzamides; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 300.124 380 6.338 731125203899207687 731117676524348314 3202 +1 C31H41N5O8 [M + H]+ C31H42N5O8+ Amino acids and Peptides 0.317 Oligopeptides 0.048 Cyclic peptides 0.016 Benzenoids 0.997 Phenol ethers 0.966 Anisoles 0.938 Anisoles 0.938 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 612.302 380 6.340 731125237831127237 731117676562097054 3203 +1 C11H14O4 [M + H]+ C11H15O4+ Polyketides 0.498 Phloroglucinols 0.355 Acyl phloroglucinols 0.330 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbonyl compounds 0.839 Ketones 0.758 Alkyl-phenylketones 0.596 Organic compounds; Ketones; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Benzoyl derivatives; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl ketones; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Phenylketones; Alkyl-phenylketones; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 211.097 380 6.340 731125237453639866 731117676599845794 3204 +1 C28H38O12 [M + Na]+ C28H38NaO12+ Shikimates and Phenylpropanoids 0.995 Lignans 0.973 Arylnaphthalene and aryltetralin lignans 0.701 Lignans, neolignans and related compounds 0.897 Lignan glycosides 0.961 Lignan glycosides 0.961 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Primary alcohols; Organooxygen compounds; Lignans, neolignans and related compounds; Hexoses; Lignan glycosides; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 589.226 380 6.341 731125244621705446 731117676641788838 3205 +3 C28H38O12 [M + H3N + H]+ C28H42NO12+ Shikimates and Phenylpropanoids 0.987 Lignans 0.875 Arylnaphthalene and aryltetralin lignans 0.664 Lignans, neolignans and related compounds 0.799 Lignan glycosides 0.913 Lignan glycosides 0.913 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Primary alcohols; Organooxygen compounds; Lignans, neolignans and related compounds; Hexoses; Lignan glycosides; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Fatty acyl glycosides of mono- and disaccharides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 584.271 381 6.342 731125288917750126 731117676721480622 3207 +2 C31H27N5O7 [M + K]+ C31H27KN5O7+ Alkaloids 0.934 Tryptophan alkaloids 0.889 Pyrroloquinoline alkaloids 0.450 Organoheterocyclic compounds 0.979 Tetrapyrroles and derivatives 0.904 Tetrapyrroles and derivatives 0.904 Organic compounds; Organoheterocyclic compounds; Pyrroles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acids; Tetrapyrroles and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Substituted pyrroles; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 620.156 381 6.342 731125561522347042 731117676759229362 3208 +1 C21H22O5 [M + H]+ C21H23O5+ Shikimates and Phenylpropanoids 0.987 Flavonoids 0.325 Neolignans 0.072 Benzenoids 0.996 Phenol ethers 0.851 Anisoles 0.830 Anisoles 0.830 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 355.154 381 6.342 731125439442933528 731117676796978102 3209 +2 C17H13NO5 [M + H]+ C17H14NO5+ Alkaloids 0.531 Coumarins 0.408 Simple coumarins 0.502 Organoheterocyclic compounds 0.865 Benzodioxoles 0.586 Benzodioxoles 0.586 Organic compounds; Organoheterocyclic compounds; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 312.086 381 6.342 731125312548459102 731117676838921146 3210 +1 C31H42N2O7S [M + H]+ C31H43N2O7S+ Amino acids and Peptides 0.579 Macrolides 0.141 Tetracyclic diterpenoids 0.029 Organic acids and derivatives 0.986 Carboxylic acids and derivatives 0.962 Amino acids, peptides, and analogues 0.646 Amino acids and derivatives 0.646 Alpha amino acids and derivatives 0.569 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 587.280 381 6.342 731125331854840580 731117676876669886 3211 +1 C19H31NO10 [M + H]+ C19H32NO10+ Amino acids and Peptides 0.995 Amino acid glycosides 1.000 Cyanogenic glycosides 1.000 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.992 Glycosyl compounds 0.942 Cyanogenic glycosides 0.959 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 434.203 381 6.342 731125311705403958 731117676914418626 3212 +1 C24H31N9O8 [M + K]+ C24H31KN9O8+ Carbohydrates 0.963 Nucleosides 0.977 Purine nucleosides 0.679 Nucleosides, nucleotides, and analogues 0.923 Purine nucleosides 0.680 Purine nucleosides 0.680 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrimidines and pyrimidine derivatives; Imidazoles; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Purines and purine derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Nucleosides, nucleotides, and analogues; Organooxygen compounds; Azoles; Purine nucleosides; Carboxylic acid derivatives; Diazines; 6-oxopurines; Monosaccharides; Imidazopyrimidines; Glycosyl compounds; Glycosylamines; Benzene and substituted derivatives; Substituted imidazoles; N-substituted imidazoles; Phenol ethers; Benzenoids; Amines; 6-aminopurines; Imidolactams; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 612.193 381 6.343 731125257502413063 731117676994110410 3214 +2 C11H16N2O7 [M + Na]+ C11H16N2NaO7+ Carbohydrates 0.999 Nucleosides 0.999 Pyrimidine nucleosides 1.000 Nucleosides, nucleotides, and analogues 0.936 Pyrimidine nucleosides 0.890 Pyrimidine nucleosides 0.890 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrimidines and pyrimidine derivatives; Alcohols and polyols; Lactams; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Nucleosides, nucleotides, and analogues; Pyrimidones; Organooxygen compounds; Organic carbonic acids and derivatives; Pyrimidine nucleosides; Ureas; Carboxylic acid derivatives; Diazines; Pentoses; Monosaccharides; Secondary alcohols; Carbonyl compounds; Glycosyl compounds; Hydropyrimidines; Glycosylamines; Tetrahydrofurans; Vinylogous amides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 311.086 381 6.343 731125313882247795 731117676956361670 3213 +1 C36H36N2O10 [M + H]+ C36H37N2O10+ Polyketides 0.525 Lignans 0.275 Anthraquinones and anthrones 0.071 Lignans, neolignans and related compounds 0.733 Aryltetralin lignans 0.888 Aryltetralin lignans 0.888 Organic compounds; Naphthalenes; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Lignans, neolignans and related compounds; Secondary carboxylic acid amides; Carbonyl compounds; Naphthalenecarboxylic acids and derivatives; Benzene and substituted derivatives; Phenol ethers; Naphthols and derivatives; Benzenoids; Aryltetralin lignans; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 657.245 381 6.345 731125345909953431 731117677031859150 3215 +1 C28H35NO10S2 [M + H]+ C28H36NO10S2+ Alkaloids 0.522 Peptide alkaloids 0.454 Thiodiketopiperazine alkaloids 0.321 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.992 Amino acids, peptides, and analogues 0.565 Amino acids and derivatives 0.568 Alpha amino acids and derivatives 0.553 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Thioacetals; Thioethers; Carboxylic acid esters; Acetals; Tertiary carboxylic acid amides; Dioxopiperazines; Carbonyl compounds; Dithioacetals; Dithioketals; Thiopyranoquinolines; Benzenoids; Methyl esters; 2,5-dioxopiperazines; Dialkylthioethers; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 610.178 381 6.348 731125247092150513 731117677069607890 3216 +2 C28H46O16 [M + H3N + H]+ C28H50NO16+ Fatty acids 0.886 Fatty acyl glycosides 0.875 Fatty acyl glycosides of mono- and disaccharides 0.568 Lipids and lipid-like molecules 0.963 Saccharolipids 0.864 Saccharolipids 0.864 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Disaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 656.313 381 6.349 731125355644933107 731117677111550934 3217 +1 C28H46O16 [M + Na]+ C28H46NaO16+ Fatty acids 0.932 Fatty acyl glycosides 0.941 Fatty acyl glycosides of mono- and disaccharides 0.687 Lipids and lipid-like molecules 0.996 Saccharolipids 0.991 Saccharolipids 0.991 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Hydroxy acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Disaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Fatty acyl glycosides; Carbonyl compounds; Heterocyclic fatty acids; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 661.269 381 6.349 731125364432000028 731117677145105370 3218 +1 C25H37N5O7 [M + H]+ C25H38N5O7+ Carbohydrates 0.775 Nucleosides 0.675 Pyrimidine nucleosides 0.246 Benzenoids 0.645 Benzenoids 0.645 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monosaccharides; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 520.276 381 6.350 731125254008557820 731117677220602846 3219 +1 C15H15NO5 [M + H]+ C15H16NO5+ Shikimates and Phenylpropanoids 0.526 Coumarins 0.822 Simple coumarins 0.568 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.870 Alkyl aryl ethers 0.637 Alkyl aryl ethers 0.637 Organic compounds; Organoheterocyclic compounds; Lactones; Alkyl aryl ethers; Lactams; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 290.103 381 6.351 731125263416381715 731117677296100326 3222 +1 C28H46O16 [M + H]+ C28H47O16+ Fatty acids 0.986 Fatty acyl glycosides 0.968 Fatty acyl glycosides of mono- and disaccharides 0.761 Lipids and lipid-like molecules 0.941 Saccharolipids 0.761 Saccharolipids 0.761 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Disaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Carbonyl compounds; Heterocyclic fatty acids; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 639.287 381 6.353 731125266977345822 731117677375792110 3224 +1 C22H36O11 [M + H]+ C22H37O11+ Terpenoids 0.830 Monoterpenoids 0.547 Secoiridoid monoterpenoids 0.380 Lipids and lipid-like molecules 0.920 Prenol lipids 0.766 Terpene glycosides 0.588 Terpene glycosides 0.588 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Disaccharides; Monoterpenoids; Monocyclic monoterpenoids; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 477.234 381 6.353 731125296043872660 731117677338043370 3223 +1 C16H18N2O3 [M + H]+ C16H19N2O3+ Alkaloids 0.891 Nicotinic acid alkaloids 0.602 Pyridine alkaloids 0.601 Organoheterocyclic compounds 0.735 Pyridines and derivatives 0.906 Pyridinecarboxylic acids and derivatives 0.648 Pyridinecarboxamides 0.510 Pyridinecarboxamides 0.510 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Aniline and substituted anilines; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Pyridinecarboxylic acids and derivatives; Pyridinecarboxamides; Secondary carboxylic acid amides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxyanilines; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 287.140 381 6.355 731125273767924009 731117677413540850 3225 +1 C22H34O10 [M + H]+ C22H35O10+ Terpenoids 0.701 Apocarotenoids 0.836 Megastigmanes 0.869 Lipids and lipid-like molecules 0.784 Prenol lipids 0.640 Sesquiterpenoids 0.658 Sesquiterpenoids 0.658 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Monosaccharides; Sesquiterpenoids; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 459.223 382 6.359 731125281820987712 731117677455483894 3226 +1 C19H33NO10 [M + H]+ C19H34NO10+ Amino acids and Peptides 0.995 Amino acid glycosides 1.000 Cyanogenic glycosides 1.000 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.987 Glycosyl compounds 0.970 Cyanogenic glycosides 0.920 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 436.218 382 6.364 731125296337473963 731117677497426938 3227 +1 C22H25FN2O2 [M + H]+ C22H26FN2O2+ Alkaloids 0.185 Flavonoids 0.074 Chalcones 0.045 Organic acids and derivatives 0.935 Carboxylic acids and derivatives 0.936 Amino acids, peptides, and analogues 0.952 Amino acids and derivatives 0.951 Alpha amino acids and derivatives 0.909 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Halobenzenes; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Lactams; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Organofluorides; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aryl halides; Aralkylamines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 369.198 382 6.364 731125287667847510 731117677539369982 3228 +1 C38H52N6O9 [M + H]+ C38H53N6O9+ Amino acids and Peptides 0.999 Oligopeptides 0.999 Cyclic peptides 0.506 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.999 Peptides 0.951 Oligopeptides 0.922 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenols; Phenethylamines; Amphetamines and derivatives; Pyrrolidines; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Pyrrolidinecarboxamides; Benzene and substituted derivatives; Alpha amino acid amides; N-acyl-alpha amino acids; Benzenoids; Amines; Primary amines; N-acylpyrrolidines; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Amino acids; Tyrosine and derivatives; Phenylalanine and derivatives; Proline and derivatives; Isoleucine and derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Oligopeptides; Chemical entities 737.388 382 6.369 731125319758467720 731117677585507330 3229 +1 C23H20ClN3O5 [M + H]+ C23H21ClN3O5+ Shikimates and Phenylpropanoids 0.369 Phenylpropanoids (C6-C3) 0.152 Cinnamic acid amides 0.064 Phenylpropanoids and polyketides 0.906 Cinnamic acids and derivatives 0.884 Cinnamic acids and derivatives 0.884 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Aryl chlorides; Carboxylic acid derivatives; Chlorobenzenes; Organochlorides; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 454.117 382 6.370 731125283133804875 731117677627450374 3230 +1 C15H18O4 [M + H]+ C15H19O4+ Terpenoids 0.998 Sesquiterpenoids 0.985 Eudesmane sesquiterpenoids 0.412 Lipids and lipid-like molecules 0.806 Prenol lipids 0.798 Terpene lactones 0.721 Sesquiterpene lactones 0.766 Eudesmanolides, secoeudesmanolides, and derivatives 0.503 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Ketones; Alcohols and polyols; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Gamma butyrolactones; Terpene lactones; Sesquiterpene lactones; Sesquiterpenoids; Eudesmanolides, secoeudesmanolides, and derivatives; Carbonyl compounds; Tetrahydrofurans; Cyclic ketones; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 263.128 382 6.373 731125298950525377 731117677665199114 3231 +1 C31H28O14 [M + H]+ C31H29O14+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.995 Flavones 0.997 Phenylpropanoids and polyketides 1.000 Flavonoids 0.987 Flavonoid glycosides 0.982 Flavonoid C-glycosides 0.967 Flavonoid C-glycosides 0.967 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Pyrans; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Catechols; Anisoles; Chromones; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Flavonoids; Cinnamic acids and derivatives; Pyranones and derivatives; Carboxylic acid derivatives; Flavonoid glycosides; Monocarboxylic acids and derivatives; Dialkyl ethers; Carboxylic acid esters; Benzenediols; Hydroxycinnamic acids and derivatives; Monosaccharides; Flavones; Secondary alcohols; Flavonoid C-glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; C-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; O-methylated flavonoids; 3'-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Vinylogous acids; Fatty Acyls; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 625.156 382 6.374 731125575363550323 731117677707142158 3232 +2 C23H20ClN3O5 [M + Na]+ C23H20ClN3NaO5+ Alkaloids 0.838 Tryptophan alkaloids 0.756 Benzodiazepine alkaloids 0.098 Benzenoids 0.993 Phenol ethers 0.512 Phenol ethers 0.512 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Lactams; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Aryl chlorides; Carboxylic acid derivatives; Organochlorides; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 476.099 382 6.374 731125329195651823 731117677744890898 3233 +1 C18H18N2O4 [M + H]+ C18H19N2O4+ Alkaloids 0.451 Flavonoids 0.111 Simple coumarins 0.048 Benzenoids 0.997 Phenol ethers 0.853 Anisoles 0.742 Anisoles 0.742 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 327.135 382 6.375 731125288557039970 731117677786833942 3234 +1 C21H25O7 [M + H]+ C21H26O7+ Shikimates and Phenylpropanoids 0.995 Lignans 0.953 Dibenzylbutane lignans 0.649 Lignans, neolignans and related compounds 0.740 Furanoid lignans 0.514 Furanoid lignans 0.514 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 390.168 383 6.377 731125320442139284 731117677824582682 3235 +1 C17H21NO6 [M + H]+ C17H22NO6+ Alkaloids 0.648 Tyrosine alkaloids 0.551 Amarylidaceae alkaloids 0.109 Benzenoids 0.940 Phenol ethers 0.830 Anisoles 0.855 Anisoles 0.855 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Trialkylamines; Phenol ethers; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 336.145 383 6.379 731125324011492009 731117677866525726 3236 +1 C18H28N2O4 [M + H]+ C18H29N2O4+ Alkaloids 0.528 Small peptides 0.278 Dipeptides 0.125 Organic acids and derivatives 0.985 Carboxylic acids and derivatives 0.976 Amino acids, peptides, and analogues 0.860 Amino acids and derivatives 0.860 Amino acids and derivatives 0.860 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Piperidinecarboxylic acids and derivatives; Benzene and substituted derivatives; Phenol ethers; Piperidinecarboxylic acids; Benzenoids; Amines; Aralkylamines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 337.213 383 6.380 731125330323919609 731117677904274466 3237 +1 C14H17NO3 [M + H]+ C14H18NO3+ Amino acids and Peptides 0.601 Phenylpropanoids (C6-C3) 0.952 Cinnamic acid amides 0.803 Phenylpropanoids and polyketides 0.963 Cinnamic acids and derivatives 0.979 Cinnamic acids and derivatives 0.979 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; N-acylpyrrolidines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 248.128 383 6.382 731125327983497955 731117677946217510 3238 +1 C18H26FN3O3 [M + H]+ C18H27FN3O3+ Alkaloids 0.981 Tyrosine alkaloids 0.700 Isoquinoline alkaloids 0.180 Organoheterocyclic compounds 0.936 Benzodioxanes 0.492 Benzo-1,4-dioxanes 0.596 Benzo-1,4-dioxanes 0.596 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Alkyl aryl ethers; Alcohols and polyols; Phenols; Ethers; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl fluorides; Fluorobenzenes; Dioxins; Para dioxins; Organofluorides; Dialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Secondary amines; Benzo-1,4-dioxanes; Aryl halides; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 352.202 383 6.382 731125310103179798 731117677988160554 3239 +1 C18H19NO4 [M + H]+ C18H20NO4+ Amino acids and Peptides 0.986 Phenylpropanoids (C6-C3) 0.998 Cinnamic acid amides 0.999 Phenylpropanoids and polyketides 0.983 Cinnamic acids and derivatives 0.981 Hydroxycinnamic acids and derivatives 0.866 Hydroxycinnamic acids and derivatives 0.866 Organic compounds; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 314.139 383 6.383 731125297318941110 731117678030103598 3240 +1 C16H21NO4 [M + H]+ C16H22NO4+ Alkaloids 0.999 Lysine alkaloids 0.648 Tropane alkaloids 0.578 Benzenoids 0.976 Phenol ethers 0.866 Anisoles 0.853 Anisoles 0.853 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 292.155 383 6.383 731125332098110235 731117678067852338 3241 +1 C14H16O3 [M + H]+ C14H17O3+ Terpenoids 0.770 Sesquiterpenoids 0.833 Naphthoquinones 0.079 Organic acids and derivatives 0.919 Carboxylic acids and derivatives 0.914 Carboxylic acid derivatives 0.930 Carboxylic acid esters 0.938 Methyl esters 0.733 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Methyl esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 233.118 383 6.384 731125301525828055 731117678143349814 3242 +1 C16H21NO4 [M - H2O + H]+ C16H20NO3+ Alkaloids 0.997 Tyrosine alkaloids 0.529 Piperidine alkaloids 0.158 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbonyl compounds 0.663 Ketones 0.595 Alkyl-phenylketones 0.660 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Dialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Secondary amines; Aryl alkyl ketones; Aralkylamines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Phenylketones; Alkyl-phenylketones; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 274.144 383 6.386 731125312510710346 731117678181098554 3244 +1 C12H12O4 [M + H]+ C12H13O4+ Shikimates and Phenylpropanoids 0.899 Coumarins 0.694 Simple coumarins 0.332 Organoheterocyclic compounds 0.727 Benzopyrans 0.539 1-benzopyrans 0.510 1-benzopyrans 0.510 Organic compounds; Organoheterocyclic compounds; Lactones; Benzopyrans; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 221.081 383 6.386 731125308882637323 731117678218847294 3245 +2 C33H43N3O7 [M + Na]+ C33H43N3NaO7+ Polyketides 0.702 Linear polyketides 0.730 Open-chain polyketides 0.454 Organic acids and derivatives 0.983 Carboxylic acids and derivatives 0.953 Amino acids, peptides, and analogues 0.627 Amino acids and derivatives 0.624 Amino acids and derivatives 0.624 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 616.297 383 6.387 731125326351913678 731117678260790338 3246 +2 C18H19NO4 [M + Na]+ C18H19NNaO4+ Alkaloids 0.515 Tyrosine alkaloids 0.403 Isoquinoline alkaloids 0.172 Organoheterocyclic compounds 0.960 Benzopyrans 0.455 1-benzopyrans 0.522 1-benzopyrans 0.522 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzenoids; 1-benzopyrans; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 336.121 383 6.388 731125314637222526 731117678298539078 3247 +1 C13H14O3 [M + H]+ C13H15O3+ Shikimates and Phenylpropanoids 0.659 Phenylpropanoids (C6-C3) 0.703 Cinnamic acids and derivatives 0.702 Benzenoids 0.983 Phenol ethers 0.594 Anisoles 0.599 Anisoles 0.599 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 219.102 383 6.390 731125337634591584 731117678340482122 3248 +1 C16H15NO3 [M + H]+ C16H16NO3+ Shikimates and Phenylpropanoids 0.609 Flavonoids 0.430 Chalcones 0.075 Benzenoids 0.998 Phenol ethers 0.670 Anisoles 0.511 Anisoles 0.511 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 270.113 384 6.392 731125311160144417 731117678386619470 3249 +1 C17H29NO3 [M + H]+ C17H30NO3+ Fatty acids 0.267 Diterpenoids 0.202 Terpenoid alkaloids 0.176 Lipids and lipid-like molecules 0.643 Lipids and lipid-like molecules 0.643 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Monocarboxylic acids and derivatives; Secondary alcohols; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 296.223 384 6.397 731125367825192030 731117678428562514 3250 +2 C21H23N5O5 [M + H]+ C21H24N5O5+ Alkaloids 0.189 Coumarins 0.047 Simple coumarins 0.100 Benzenoids 0.990 Phenol ethers 0.722 Anisoles 0.701 Anisoles 0.701 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 426.177 384 6.398 731125325160731317 731117678470505558 3251 +1 C13H15NO2 [M + H]+ C13H16NO2+ Amino acids and Peptides 0.512 Phenylpropanoids (C6-C3) 0.811 Cinnamic acid amides 0.615 Phenylpropanoids and polyketides 0.969 Cinnamic acids and derivatives 0.986 Hydroxycinnamic acids and derivatives 0.884 Coumaric acids and derivatives 0.786 Coumaric acids and derivatives 0.786 Organic compounds; Organoheterocyclic compounds; Styrenes; Coumaric acids and derivatives; Phenols; Pyrrolidines; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 218.118 384 6.398 731125368139764841 731117678512448602 3252 +1 C13H13NO2 [M + H]+ C13H14NO2+ Amino acids and Peptides 0.823 Phenylpropanoids (C6-C3) 0.990 Cinnamic acid amides 0.984 Phenylpropanoids and polyketides 0.946 Cinnamic acids and derivatives 0.941 Cinnamic acid amides 0.802 Cinnamic acid amides 0.802 Organic compounds; Styrenes; Phenols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 216.102 384 6.399 731125313307628135 731117678587946082 3254 +1 C24H41NO10 [M + H]+ C24H42NO10+ Amino acids and Peptides 0.621 Amino acid glycosides 0.895 Cyanogenic glycosides 0.898 Lipids and lipid-like molecules 0.723 Prenol lipids 0.702 Terpene glycosides 0.650 Terpene glycosides 0.650 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 504.281 384 6.400 731125321960477342 731117678625694822 3255 +1 C15H17NO5 [M + H]+ C15H18NO5+ Shikimates and Phenylpropanoids 0.513 Coumarins 0.269 Simple coumarins 0.208 Benzenoids 0.998 Phenol ethers 0.952 Anisoles 0.950 Anisoles 0.950 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 292.119 384 6.403 731125326607766232 731117678705386606 3257 +1 C10H22O4 [M + H]+ C10H23O4+ Fatty acids 0.733 Fatty acyls 0.798 Fatty alcohols 0.713 Organic oxygen compounds 0.999 Organooxygen compounds 0.998 Ethers 0.568 Ethers 0.568 Organic compounds; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 207.160 384 6.404 731125325802459850 731117678743135346 3258 +2 C19H21N5O5 [M + H]+ C19H22N5O5+ Amino acids and Peptides 0.665 Nucleosides 0.698 Purine nucleosides 0.601 Organoheterocyclic compounds 0.984 Imidazopyrimidines 0.674 Purines and purine derivatives 0.738 Purines and purine derivatives 0.738 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Imidazoles; Alcohols and polyols; Purines and purine derivatives; Organic acids and derivatives; Organonitrogen compounds; Nucleosides, nucleotides, and analogues; Pyrimidones; Organooxygen compounds; Azoles; Aminopyrimidines and derivatives; Diazines; Imidazopyrimidines; Carbonyl compounds; Benzene and substituted derivatives; Substituted imidazoles; N-substituted imidazoles; Benzenoids; Amines; Primary amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 400.161 384 6.404 731125325626299072 731117678780884086 3259 +1 C8H14N3O4 [M + H]+ C8H15N3O4+ Amino acids and Peptides 0.955 Small peptides 0.959 Dipeptides 0.727 Organic acids and derivatives 0.918 Carboxylic acids and derivatives 0.848 Amino acids, peptides, and analogues 0.690 Amino acids and derivatives 0.680 Alpha amino acids and derivatives 0.557 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 217.106 384 6.405 731125335801680704 731117678818632826 3260 +1 C37H44O17 [M + H]+ C37H45O17+ Shikimates and Phenylpropanoids 0.994 Flavonoids 0.997 Flavones 0.998 Phenylpropanoids and polyketides 0.985 Flavonoids 0.979 Flavonoid glycosides 0.982 Flavonoid O-glycosides 0.635 Flavonoid O-glycosides 0.635 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Flavonoids; Pyranones and derivatives; Carboxylic acid derivatives; Flavonoid glycosides; Dialkyl ethers; Carboxylic acid esters; Disaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Flavonoid C-glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Flavonoid 8-C-glycosides; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Vinylogous acids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 761.266 384 6.405 731125415724144141 731117678860575870 3261 +1 C16H17NO5 [M + H]+ C16H18NO5+ Amino acids and Peptides 0.821 Phenylpropanoids (C6-C3) 0.978 Cinnamic acid amides 0.946 Phenylpropanoids and polyketides 0.982 Cinnamic acids and derivatives 0.979 Cinnamic acids and derivatives 0.979 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid imides; N-substituted carboxylic acid imides; Carbonyl compounds; Hydropyridines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dicarboximides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 304.119 384 6.406 731125345956090785 731117678936073350 3263 +1 C15H17NO7 [M + H]+ C15H18NO7+ Amino acids and Peptides 0.530 Small peptides 0.142 Aminoacids 0.039 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.986 Amino acids, peptides, and analogues 0.555 Amino acids and derivatives 0.558 Alpha amino acids and derivatives 0.612 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 324.108 385 6.410 731125342281880438 731117678973822090 3264 +1 C24H29NO12 [M + H]+ C24H30NO12+ Alkaloids 0.695 Amino acid glycosides 0.815 Cyanogenic glycosides 0.933 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.971 Glycosyl compounds 0.946 O-glycosyl compounds 0.941 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Indoles and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 524.177 385 6.410 731125331989058319 731117679011570830 3265 +1 C15H19NO5 [M + H]+ C15H20NO5+ Alkaloids 0.503 Phenylpropanoids (C6-C3) 0.344 Cinnamic acid amides 0.098 Organoheterocyclic compounds 0.840 Benzodioxoles 0.845 Benzodioxoles 0.845 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 294.134 385 6.410 731125335491302197 731117679049319570 3266 +1 C15H17NO7 [M + Na]+ C15H17NNaO7+ Alkaloids 0.581 Tyrosine alkaloids 0.130 Depsides and depsidones 0.018 Benzenoids 0.971 Phenol ethers 0.767 Anisoles 0.708 Anisoles 0.708 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 346.090 385 6.411 731125337106109269 731117679087068310 3267 +2 C20H26O5 [M + Na]+ C20H26NaO5+ Polyketides 0.772 Cyclic polyketides 0.798 Phthalide derivatives 0.757 Organoheterocyclic compounds 0.759 Isocoumarans 0.569 Isobenzofuranones 0.652 Phthalides 0.705 Phthalides 0.705 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Phthalides; Phenol ethers; Benzenoids; Isobenzofuranones; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Isocoumarans; Organic oxygen compounds; Chemical entities 369.166 385 6.412 731125349936485328 731117679129011354 3268 +1 C38H40N2O10 [M + H]+ C38H41N2O10+ Shikimates and Phenylpropanoids 0.508 Tyrosine alkaloids 0.427 Arylnaphthalene and aryltetralin lignans 0.184 Lignans, neolignans and related compounds 0.763 Aryltetralin lignans 0.972 Aryltetralin lignans 0.972 Organic compounds; Organoheterocyclic compounds; Lactones; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Lignans, neolignans and related compounds; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryltetralin lignans; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 685.277 385 6.413 731125364834653234 731117679170954398 3269 +1 C16H19NO5 [M + H]+ C16H20NO5+ Alkaloids 0.538 Phenylpropanoids (C6-C3) 0.796 Cinnamic acid amides 0.164 Phenylpropanoids and polyketides 0.980 Cinnamic acids and derivatives 0.991 Hydroxycinnamic acids and derivatives 0.939 Coumaric acids and derivatives 0.563 Coumaric acids and derivatives 0.563 Organic compounds; Organoheterocyclic compounds; Styrenes; Coumaric acids and derivatives; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; N-acylpyrrolidines; Cinnamic acid esters; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 306.134 385 6.414 731125367221212242 731117679208703138 3270 +1 C17H17NO3 [M + H]+ C17H18NO3+ Amino acids and Peptides 0.910 Phenylpropanoids (C6-C3) 0.993 Cinnamic acid amides 0.998 Phenylpropanoids and polyketides 0.990 Cinnamic acids and derivatives 0.994 Hydroxycinnamic acids and derivatives 0.960 Coumaric acids and derivatives 0.721 Coumaric acids and derivatives 0.721 Organic compounds; Styrenes; Coumaric acids and derivatives; Phenols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 284.129 385 6.418 731125335969452875 731117679250646182 3271 +1 C18H14O4 [M + H]+ C18H15O4+ Shikimates and Phenylpropanoids 0.979 Lignans 0.367 Stilbenolignans 0.115 Benzenoids 1.000 Phenols 0.943 Benzenediols 0.921 Catechols 0.908 Catechols 0.908 Organic compounds; Organoheterocyclic compounds; Phenols; Catechols; Ethers; Organooxygen compounds; Benzenediols; Benzene and substituted derivatives; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 295.097 385 6.419 731125343087186828 731117679292589226 3272 +1 C37H46O16 [M + Na]+ C37H46NaO16+ Shikimates and Phenylpropanoids 0.873 Lignans 0.909 Furofuranoid lignans 0.774 Lignans, neolignans and related compounds 0.851 Lignan glycosides 0.902 Lignan glycosides 0.902 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Primary alcohols; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Lignan glycosides; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Furanoid lignans; Fatty Acyls; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 769.269 385 6.419 731125374657713312 731117679330337966 3273 +2 C27H41NO12 [M + H]+ C27H42NO12+ Alkaloids 0.799 Tyrosine alkaloids 0.945 Isoquinoline alkaloids 0.295 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.959 Monosaccharides 0.918 Hexoses 0.566 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Monoalkylamines; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Amines; Primary amines; Aralkylamines; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 572.271 385 6.419 731125386120746250 731117679372281010 3274 +1 C41H47N3O10 [M + Na]+ C41H47N3NaO10+ Alkaloids 0.564 Lignans 0.319 Furofuranoid lignans 0.124 Organic acids and derivatives 0.978 Carboxylic acids and derivatives 0.977 Amino acids, peptides, and analogues 0.577 Amino acids and derivatives 0.577 Amino acids and derivatives 0.577 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Methoxyphenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 764.313 385 6.421 731125446711662418 731117679410029750 3275 +1 C25H40O11 [M + H]+ C25H41O11+ Terpenoids 0.979 Apocarotenoids 0.992 Megastigmanes 0.982 Lipids and lipid-like molecules 0.977 Fatty Acyls 0.854 Fatty acyl glycosides 0.513 Fatty acyl glycosides 0.513 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Prenol lipids; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Carboxylic acids; Monosaccharides; Sesquiterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyclic ketones; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 517.265 385 6.422 731125340834845547 731117679451972794 3276 +1 C22H34O11 [M - H2O + H]+ C22H33O10+ Terpenoids 0.933 Apocarotenoids 0.970 Megastigmanes 0.967 Lipids and lipid-like molecules 0.844 Prenol lipids 0.763 Sesquiterpenoids 0.791 Sesquiterpenoids 0.791 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Prenol lipids; Organooxygen compounds; Monosaccharides; Sesquiterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyclic ketones; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 457.208 385 6.422 731125379829290178 731117679493915838 3277 +1 C22H34O11 [M - H4O2 + H]+ C22H31O9+ Terpenoids 0.837 Apocarotenoids 0.908 Megastigmanes 0.921 Lipids and lipid-like molecules 0.846 Saccharolipids 0.549 Saccharolipids 0.549 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Sesquiterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyclic ketones; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 439.197 385 6.422 731125450994046880 731117679531664578 3278 +1 C20H21NO3 [M + H]+ C20H22NO3+ Shikimates and Phenylpropanoids 0.479 Tyrosine alkaloids 0.974 Isoquinoline alkaloids 0.384 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.934 Alkyl aryl ethers 0.882 Alkyl aryl ethers 0.882 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 324.160 385 6.424 731125342529344385 731117679569413318 3279 +1 C14H17NO2 [M + H]+ C14H18NO2+ Alkaloids 0.308 Lysine alkaloids 0.385 Piperidine alkaloids 0.384 Benzenoids 0.714 Benzene and substituted derivatives 0.632 Benzene and substituted derivatives 0.632 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 232.134 386 6.426 731125346480378797 731117679611356362 3280 +1 C20H23NO3 [M + H]+ C20H24NO3+ Alkaloids 0.996 Tyrosine alkaloids 0.999 Isoquinoline alkaloids 0.851 Benzenoids 0.997 Phenanthrenes and derivatives 0.764 Phenanthrenes and derivatives 0.764 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Phenanthrenes and derivatives; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tetrahydroisoquinolines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 326.176 386 6.426 731125347059192760 731117679649105102 3281 +1 C17H19NO6 [M + H]+ C17H20NO6+ Amino acids and Peptides 0.678 Phenylpropanoids (C6-C3) 0.948 Cinnamic acid amides 0.390 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.864 Amino acids and derivatives 0.858 N-acyl-alpha amino acids and derivatives 0.845 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Styrenes; Coumaric acids and derivatives; Alpha amino acids and derivatives; Phenols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Amino acids and derivatives; Coumaric acid esters; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Hydroxycinnamic acid esters; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 334.129 386 6.429 731125347763835844 731117679686853842 3282 +1 C19H21NO3 [M + H]+ C19H22NO3+ Alkaloids 1.000 Tyrosine alkaloids 1.000 Isoquinoline alkaloids 0.759 Benzenoids 0.997 Phenanthrenes and derivatives 0.885 Phenanthrenes and derivatives 0.885 Organic compounds; Organoheterocyclic compounds; Phenanthrenes and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Coumarans; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 312.160 386 6.431 731125385021838579 731117679728796886 3283 +1 C11H10O4 [M + H]+ C11H11O4+ Shikimates and Phenylpropanoids 0.996 Coumarins 0.995 Simple coumarins 0.908 Phenylpropanoids and polyketides 0.958 Coumarins and derivatives 0.949 Hydroxycoumarins 0.536 Hydroxycoumarins 0.536 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Coumarins and derivatives; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Pyranones and derivatives; Phenol ethers; Benzenoids; Hydroxycoumarins; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 207.066 386 6.433 731125352243352549 731117679766545626 3284 +1 C23H33NO4 [M + H]+ C23H34NO4+ Alkaloids 0.987 Tyrosine alkaloids 0.843 Isoquinoline alkaloids 0.650 Organoheterocyclic compounds 0.970 Tetrahydroisoquinolines 0.546 Tetrahydroisoquinolines 0.546 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Phenols; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzenoids; Amines; Tetrahydroisoquinolines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 388.249 386 6.433 731125471705520315 731117679808488670 3285 +1 C18H25NO10 [M + H]+ C18H26NO10+ Amino acids and Peptides 0.993 Amino acid glycosides 1.000 Cyanogenic glycosides 1.000 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.990 Glycosyl compounds 0.934 Cyanogenic glycosides 0.929 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Cyanogenic glycosides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 416.156 386 6.434 731125364692046887 731117679846237410 3286 +1 C16H19NO5 [M + Na]+ C16H19NNaO5+ Amino acids and Peptides 0.621 Phenylpropanoids (C6-C3) 0.964 Cinnamic acid amides 0.926 Phenylpropanoids and polyketides 0.948 Cinnamic acids and derivatives 0.973 Hydroxycinnamic acids and derivatives 0.921 Hydroxycinnamic acids and derivatives 0.921 Organic compounds; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 328.117 386 6.437 731125476830959858 731117679888180454 3287 +1 C15H17NO4 [M + H]+ C15H18NO4+ Alkaloids 0.807 Lysine alkaloids 0.906 Piperidine alkaloids 0.976 Phenylpropanoids and polyketides 0.508 Cinnamic acids and derivatives 0.667 Cinnamic acids and derivatives 0.667 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 276.124 387 6.443 731125371696534666 731117679925929194 3288 +1 C38H42N2O11 [M + H]+ C38H43N2O11+ Alkaloids 0.511 Tyrosine alkaloids 0.202 Isoquinoline alkaloids 0.093 Benzenoids 0.998 Phenol ethers 0.976 Anisoles 0.940 Anisoles 0.940 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Hydropyridines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Vinylogous amides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 703.287 387 6.445 731125350968284122 731117679967872238 3289 +4 C29H49N9O14 [M + H]+ C29H50N9O14+ Carbohydrates 0.586 Oligopeptides 0.740 Linear peptides 0.241 Organic acids and derivatives 0.983 Carboxylic acids and derivatives 0.923 Amino acids, peptides, and analogues 0.831 Amino acids and derivatives 0.817 Phenylalanine and derivatives 0.527 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrimidines and pyrimidine derivatives; Alcohols and polyols; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Diazines; Monosaccharides; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Glycosyl compounds; Glycosylamines; Benzene and substituted derivatives; Benzenoids; Amines; Primary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 748.345 387 6.445 731125362158687241 731117680043369718 3291 +2 C34H38N8O9 [M + Na]+ C34H38N8NaO9+ Amino acids and Peptides 0.856 Oligopeptides 0.865 Purine nucleosides 0.285 Organic acids and derivatives 0.990 Carboxylic acids and derivatives 0.960 Amino acids, peptides, and analogues 0.870 Peptides 0.513 Peptides 0.513 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Imidazoles; Alkyl aryl ethers; Phenols; Anisoles; Phenethylamines; Amphetamines and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Nucleosides, nucleotides, and analogues; Organooxygen compounds; Amino acids and derivatives; Peptides; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Phenol ethers; Benzenoids; Amines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 725.269 387 6.445 731125390000477504 731117680005620978 3290 +1 C20H23NO6 [M + H]+ C20H24NO6+ Amino acids and Peptides 0.705 Phenylpropanoids (C6-C3) 0.973 Cinnamic acid amides 0.748 Phenylpropanoids and polyketides 0.990 Cinnamic acids and derivatives 0.996 Hydroxycinnamic acids and derivatives 0.936 Coumaric acids and derivatives 0.890 Coumaric acids and derivatives 0.890 Organic compounds; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 374.161 387 6.453 731125363479893008 731117680081118458 3292 +1 C10H12F2N2O6 [M + K]+ C10H12F2KN2O6+ Carbohydrates 0.209 Ornithine alkaloids 0.172 Pyrimidine nucleosides 0.123 Benzenoids 0.776 Benzene and substituted derivatives 0.795 Nitrobenzenes 0.841 Nitrophenyl ethers 0.678 Nitrophenyl ethers 0.678 Organic compounds; Nitrobenzenes; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Alkyl fluorides; Aryl fluorides; Carboxylic acid derivatives; Organic nitro compounds; Organic oxoazanium compounds; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Alkyl halides; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Propargyl-type 1,3-dipolar organic compounds; Organic salts; Organic oxides; C-nitro compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Nitroaromatic compounds; Nitrophenyl ethers; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 333.030 387 6.453 731125382144546012 731117680118867198 3293 +1 C14H17NO5 [M + K]+ C14H17KNO5+ Amino acids and Peptides 0.850 Phenylpropanoids (C6-C3) 0.989 Cinnamic acid amides 0.981 Phenylpropanoids and polyketides 0.936 Cinnamic acids and derivatives 0.936 Cinnamic acid amides 0.603 Cinnamic acid amides 0.603 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 318.075 387 6.453 731125393351726456 731117680156615938 3294 +1 C14H17NO5 [M - H2O + H]+ C14H16NO4+ Alkaloids 0.921 Ornithine alkaloids 0.869 Pyrrolidine alkaloids 0.969 Benzenoids 0.991 Phenol ethers 0.945 Anisoles 0.835 Anisoles 0.835 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Lactams; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Pyrrolidones; Carboxylic acids; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Pyrrolidine-2-ones; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 262.108 387 6.454 731125385109918974 731117680232113418 3296 +1 C16H24N2O5 [M + H]+ C16H25N2O5+ Amino acids and Peptides 0.710 Small peptides 0.354 Pyrrolidine alkaloids 0.308 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.995 Amino acids, peptides, and analogues 0.886 Amino acids and derivatives 0.883 Alpha amino acids and derivatives 0.678 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 325.176 387 6.455 731125373781103765 731117680274056462 3297 +1 C14H14NO3 [M + H]+ C14H15NO3+ Alkaloids 0.879 Phenylpropanoids (C6-C3) 0.545 Piperidine alkaloids 0.531 Benzenoids 0.993 Phenol ethers 0.945 Anisoles 0.932 Anisoles 0.932 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 245.105 387 6.456 731125365954532413 731117680315999506 3298 +1 C14H15NO3 [M + H]+ C14H16NO3+ Alkaloids 0.894 Lysine alkaloids 0.385 Piperidine alkaloids 0.481 Benzenoids 0.997 Phenol ethers 0.976 Anisoles 0.964 Anisoles 0.964 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Lactams; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 246.113 387 6.457 731125367191852104 731117680353748246 3299 +1 C14H13NO3 [M + H]+ C14H14NO3+ Shikimates and Phenylpropanoids 0.465 Coumarins 0.385 Simple coumarins 0.275 Benzenoids 0.985 Phenol ethers 0.727 Anisoles 0.762 Anisoles 0.762 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 244.097 387 6.457 731125369628742773 731117680395691290 3300 +1 C23H41NO12 [M + H]+ C23H42NO12+ Amino acids and Peptides 0.946 Amino acid glycosides 0.989 Cyanogenic glycosides 0.993 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.975 Glycosyl compounds 0.904 Cyanogenic glycosides 0.577 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 524.271 387 6.457 731125380345189586 731117680433440030 3301 +1 C14H17NO5 [M + Na]+ C14H17NNaO5+ Alkaloids 0.231 Lysine alkaloids 0.042 Piperidine alkaloids 0.030 Benzenoids 0.832 Benzene and substituted derivatives 0.775 Benzene and substituted derivatives 0.775 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 302.101 387 6.457 731125389459412265 731117680471188770 3302 +1 C28H46O16 [M + H]+ C28H47O16+ Fatty acids 0.826 Fatty acyl glycosides 0.755 Fatty acyl glycosides of mono- and disaccharides 0.495 Lipids and lipid-like molecules 0.925 Saccharolipids 0.699 Saccharolipids 0.699 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Disaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 639.287 388 6.459 731125376159274156 731117680550880554 3304 +1 C28H46O16 [M + Na]+ C28H46NaO16+ Fatty acids 0.978 Fatty acyl glycosides 0.986 Fatty acyl glycosides of mono- and disaccharides 0.788 Lipids and lipid-like molecules 0.997 Saccharolipids 0.993 Saccharolipids 0.993 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Hydroxy fatty acids; Dicarboxylic acids and derivatives; Hydroxy acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Disaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Fatty acyl glycosides; Carbonyl compounds; Heterocyclic fatty acids; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 661.268 388 6.459 731125393834071438 731117680630572338 3306 +1 C22H36O11 [M + H]+ C22H37O11+ Terpenoids 0.713 Monoterpenoids 0.530 Fatty acyl glycosides of mono- and disaccharides 0.327 Lipids and lipid-like molecules 0.940 Saccharolipids 0.666 Saccharolipids 0.666 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Carboxylic acid derivatives; Carboxylic acid esters; Disaccharides; Monoterpenoids; Monocyclic monoterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 477.234 388 6.459 731125399638988192 731117680513131814 3303 +2 C28H46O16 [M + H3N + H]+ C28H50NO16+ Fatty acids 0.935 Fatty acyl glycosides 0.948 Fatty acyl glycosides of mono- and disaccharides 0.731 Lipids and lipid-like molecules 0.968 Saccharolipids 0.885 Saccharolipids 0.885 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Disaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 656.313 388 6.459 731125409856312818 731117680592823598 3305 +1 C14H17NO5 [M + H]+ C14H18NO5+ Alkaloids 0.815 Tyrosine alkaloids 0.638 Pyrrolidine alkaloids 0.835 Organic acids and derivatives 0.976 Carboxylic acids and derivatives 0.974 Amino acids, peptides, and analogues 0.926 Amino acids and derivatives 0.926 Alpha amino acids and derivatives 0.797 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Dialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 280.119 388 6.464 731125378478724278 731117680668321078 3307 +1 C13H17NO2 [M + H]+ C13H18NO2+ Amino acids and Peptides 0.224 Phenylpropanoids (C6-C3) 0.514 Cinnamic acid amides 0.739 Benzenoids 0.899 Phenols 0.509 1-hydroxy-2-unsubstituted benzenoids 0.575 1-hydroxy-2-unsubstituted benzenoids 0.575 Organic compounds; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 220.134 388 6.466 731125394324805017 731117680710264122 3308 +1 C26H43NO11 [M + H]+ C26H44NO11+ Polyketides 0.276 Linear polyketides 0.477 Open-chain polyketides 0.347 Organic oxygen compounds 0.999 Organooxygen compounds 0.993 Carbohydrates and carbohydrate conjugates 0.862 Glycosyl compounds 0.762 O-glycosyl compounds 0.701 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; 1,2-aminoalcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 546.292 388 6.470 731125406316320217 731117680752207166 3309 +1 C19H20O5 [M + H]+ C19H21O5+ Shikimates and Phenylpropanoids 0.999 Diarylheptanoids 0.986 Linear diarylheptanoids 0.976 Phenylpropanoids and polyketides 0.799 Diarylheptanoids 0.832 Linear diarylheptanoids 0.817 Linear diarylheptanoids 0.817 Organic compounds; Ketones; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Acryloyl compounds; Organooxygen compounds; Enones; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Diarylheptanoids; Linear diarylheptanoids; Alpha,beta-unsaturated carbonyl compounds; Alpha,beta-unsaturated ketones; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 329.139 388 6.470 731125416030328344 731117680789955906 3310 +1 C22H37NO10 [M + H]+ C22H38NO10+ Amino acids and Peptides 0.820 Amino acid glycosides 0.746 Cyanogenic glycosides 0.818 Organic oxygen compounds 0.999 Organooxygen compounds 0.998 Carbohydrates and carbohydrate conjugates 0.932 Monosaccharides 0.806 Hexoses 0.539 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acids; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 476.250 388 6.474 731125384786957543 731117680831898950 3311 +3 C15H20F2N2OS [M + K]+ C15H20F2KN2OS+ Alkaloids 0.622 Ornithine alkaloids 0.016 Tropane alkaloids 0.027 Benzenoids 0.981 Benzene and substituted derivatives 0.970 N-phenylthioureas 0.790 N-phenylthioureas 0.790 Organic compounds; Organosulfur compounds; Halobenzenes; Ethers; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl fluorides; Fluorobenzenes; Dialkyl ethers; Thioureas; Organofluorides; Benzene and substituted derivatives; Benzenoids; Aryl halides; N-phenylthioureas; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 353.090 388 6.474 731125420371433054 731117680869647690 3312 +1 C22H28O7 [M + Na]+ C22H28NaO7+ Shikimates and Phenylpropanoids 0.997 Lignans 0.996 Dibenzocyclooctadienes lignans 0.649 Lignans, neolignans and related compounds 0.939 Furanoid lignans 0.589 Furanoid lignans 0.589 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 427.173 389 6.476 731125386628257044 731117680940950866 3314 +1 C13H12O2 [M + H]+ C13H13O2+ Shikimates and Phenylpropanoids 0.339 Naphthalenes 0.563 Naphthalenes and derivatives 0.422 Benzenoids 1.000 Naphthalenes 0.858 Naphthalenes 0.858 Organic compounds; Naphthalenes; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 201.091 389 6.476 731125387584558366 731117680982893910 3315 +2 C18H25N3O4 [M + Na]+ C18H25N3NaO4+ Alkaloids 0.973 Tyrosine alkaloids 0.257 Isoquinoline alkaloids 0.124 Benzenoids 0.956 Benzene and substituted derivatives 0.563 Methoxybenzenes 0.718 Dimethoxybenzenes 0.744 Dimethoxybenzenes 0.744 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 370.173 389 6.476 731125401274766766 731117681024836954 3316 +1 C22H26O6 [M - H2O + H]+ C22H25O5+ Shikimates and Phenylpropanoids 0.997 Lignans 0.995 Furofuranoid lignans 0.974 Lignans, neolignans and related compounds 0.919 Furanoid lignans 0.989 Furofuran lignans 0.967 Furofuran lignans 0.967 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Furofurans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 369.170 389 6.477 731125391325877589 731117681066779998 3317 +1 C17H18N2O4 [M + H]+ C17H19N2O4+ Alkaloids 0.949 Nicotinic acid alkaloids 0.350 Pyrrolidine alkaloids 0.747 Benzenoids 0.983 Phenol ethers 0.941 Anisoles 0.859 Anisoles 0.859 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methyl esters; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 315.135 389 6.477 731125391162299722 731117681171637606 3319 +1 C10H25NO3Si [M + H]+ C10H26NO3Si+ Fatty acids 0.852 Fatty amides 0.249 N-acyl amines 0.261 Organic nitrogen compounds 0.961 Organonitrogen compounds 0.938 Amines 0.941 Alkanolamines 0.696 1,2-aminoalcohols 0.654 Organic compounds; Alcohols and polyols; Organonitrogen compounds; Organooxygen compounds; Secondary alcohols; 1,2-aminoalcohols; Dialkylamines; Amines; Secondary amines; Alkanolamines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 236.168 389 6.477 731125392311539040 731117681268106606 3321 +1 C17H18N2O4 [M + Na]+ C17H18N2NaO4+ Alkaloids 0.924 Nicotinic acid alkaloids 0.898 Pyridine alkaloids 0.897 Organoheterocyclic compounds 0.975 Pyridines and derivatives 0.940 Pyridinecarboxylic acids and derivatives 0.735 Pyridinecarboxylic acids 0.529 Pyridinecarboxylic acids 0.529 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Pyridinecarboxylic acids and derivatives; Carbonyl compounds; Pyridinecarboxylic acids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 337.116 389 6.477 731125404714096066 731117681209386346 3320 +1 C15H14N2O2 [M + H]+ C15H15N2O2+ Alkaloids 0.978 Nicotinic acid alkaloids 0.216 Pyridine alkaloids 0.216 Organoheterocyclic compounds 0.984 Pyridines and derivatives 0.927 Pyridinecarboxylic acids and derivatives 0.572 Pyridinecarboxylic acids and derivatives 0.572 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Pyridinecarboxylic acids and derivatives; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 255.113 389 6.477 731125422833489544 731117681104528738 3318 +1 C13H17NO3 [M + H]+ C13H18NO3+ Alkaloids 0.314 Phenylpropanoids (C6-C3) 0.849 Cinnamic acid amides 0.734 Phenylpropanoids and polyketides 0.803 Cinnamic acids and derivatives 0.904 Hydroxycinnamic acids and derivatives 0.883 Hydroxycinnamic acids and derivatives 0.883 Organic compounds; Styrenes; Phenols; Catechols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Benzenediols; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 236.129 389 6.477 731125393519498627 731117681318438258 3322 +1 C23H31NO9 [M + H]+ C23H32NO9+ Alkaloids 0.973 Lysine alkaloids 0.560 Terpenoid tetrahydroisoquinoline alkaloids 0.190 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.987 Monosaccharides 0.955 Hexoses 0.737 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Benzodioxoles; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 466.208 389 6.478 731125491234199925 731117681356186998 3323 +1 C22H28O7 [M + H3N + H]+ C22H32NO7+ Shikimates and Phenylpropanoids 0.997 Lignans 0.994 Furofuranoid lignans 0.970 Lignans, neolignans and related compounds 0.909 Furanoid lignans 0.974 Furofuran lignans 0.950 Furofuran lignans 0.950 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Furofurans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 422.218 389 6.478 731125418182006331 731117681398130042 3324 +1 C22H28O7 [M - H2O + H]+ C22H27O6+ Shikimates and Phenylpropanoids 0.997 Lignans 0.996 Furofuranoid lignans 0.979 Lignans, neolignans and related compounds 0.933 Furanoid lignans 0.990 Furofuran lignans 0.974 Furofuran lignans 0.974 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Furofurans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 387.181 389 6.478 731125437597439733 731117681477821826 3326 +1 C28H19N5O4 [M + Na]+ C28H19N5NaO4+ Alkaloids 0.828 Tryptophan alkaloids 0.411 Carbazole alkaloids 0.203 Benzenoids 0.990 Benzene and substituted derivatives 0.717 Benzene and substituted derivatives 0.717 Organic compounds; Organoheterocyclic compounds; Imidazoles; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Monocarboxylic acids and derivatives; Carboxylic acids; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 512.135 389 6.478 731125451853879230 731117681515570566 3327 +1 C24H35NO7 [M + H]+ C24H36NO7+ Alkaloids 0.750 Tyrosine alkaloids 0.286 Isoquinoline alkaloids 0.138 Benzenoids 0.989 Benzene and substituted derivatives 0.876 Methoxybenzenes 0.932 Dimethoxybenzenes 0.896 Dimethoxybenzenes 0.896 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Dialkyl ethers; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 450.249 389 6.479 731125459332323352 731117681557513610 3328 +1 C21H27NO6 [M + H]+ C21H28NO6+ Alkaloids 0.987 Tyrosine alkaloids 0.991 Isoquinoline alkaloids 0.600 Benzenoids 0.998 Benzene and substituted derivatives 0.827 Methoxybenzenes 0.845 Dimethoxybenzenes 0.651 Dimethoxybenzenes 0.651 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Dialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Secondary amines; Aralkylamines; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 390.192 389 6.483 731125404198196663 731117681633011086 3329 +1 C22H34O10 [M + Na]+ C22H34NaO10+ Terpenoids 0.669 Sesquiterpenoids 0.397 Fatty acyl glycosides of mono- and disaccharides 0.117 Lipids and lipid-like molecules 0.849 Prenol lipids 0.648 Terpene glycosides 0.554 Terpene glycosides 0.554 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; 1,3-dicarbonyl compounds; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 481.205 389 6.485 731125409222972900 731117681716897170 3331 +1 C24H43NO11 [M + H]+ C24H44NO11+ Amino acids and Peptides 0.858 Amino acid glycosides 0.956 Cyanogenic glycosides 0.961 Lipids and lipid-like molecules 0.772 Fatty Acyls 0.505 Fatty acyl glycosides 0.534 Fatty acyl glycosides of mono- and disaccharides 0.510 Fatty acyl glycosides of mono- and disaccharides 0.510 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 522.292 389 6.487 731125464831055982 731117681754645910 3333 +1 C22H34O10 [M + H]+ C22H35O10+ Terpenoids 0.728 Apocarotenoids 0.888 Megastigmanes 0.894 Lipids and lipid-like molecules 0.825 Prenol lipids 0.688 Sesquiterpenoids 0.659 Sesquiterpenoids 0.659 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Monosaccharides; Sesquiterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyclic ketones; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 459.223 389 6.488 731125422456002173 731117681800783258 3334 +3 C13H15NO4 [M + Na]+ C13H15NNaO4+ Alkaloids 0.538 Small peptides 0.065 Pyrrolidine alkaloids 0.136 Benzenoids 0.861 Benzene and substituted derivatives 0.856 Benzene and substituted derivatives 0.856 Organic compounds; Organoheterocyclic compounds; Lactams; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Pyrrolidones; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Pyrrolidine-2-ones; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 272.090 390 6.497 731125454911526883 731117681846920606 3335 +3 C31H37NO5 [M + K]+ C31H37KNO5+ Shikimates and Phenylpropanoids 0.270 Flavonoids 0.223 Chalcones 0.240 Phenylpropanoids and polyketides 0.642 Depsides and depsidones 0.866 Depsides and depsidones 0.866 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Benzoic acids and derivatives; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Benzoic acid esters; Depsides and depsidones; Carbonyl compounds; Benzene and substituted derivatives; Phenol esters; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 542.229 390 6.498 731125412834268678 731117681884669346 3336 +1 C25H38O11 [M + H]+ C25H39O11+ Terpenoids 0.989 Apocarotenoids 0.995 Megastigmanes 0.972 Lipids and lipid-like molecules 0.988 Prenol lipids 0.963 Sesquiterpenoids 0.858 Abscisic acids and derivatives 0.577 Abscisic acids and derivatives 0.577 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Branched fatty acids; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Sesquiterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Abscisic acids and derivatives; Polyols; Cyclic ketones; Methyl-branched fatty acids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 515.250 390 6.498 731125449488291714 731117681926612390 3337 +1 C21H31NO10 [M + H]+ C21H32NO10+ Amino acids and Peptides 0.807 Amino acid glycosides 0.350 Cyanogenic glycosides 0.512 Organic acids and derivatives 0.838 Carboxylic acids and derivatives 0.760 Amino acids, peptides, and analogues 0.611 Amino acids and derivatives 0.611 Carbamate esters 0.642 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Amino acids, peptides, and analogues; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Carbamic acids and derivatives; Organooxygen compounds; Amino acids and derivatives; Carbamate esters; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 458.203 390 6.499 731125451992291273 731117681964361130 3338 +1 C15H22N2O4 [M + H]+ C15H23N2O4+ Amino acids and Peptides 0.963 Small peptides 0.672 Dipeptides 0.365 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.998 Amino acids, peptides, and analogues 0.666 Amino acids and derivatives 0.660 Amino acids and derivatives 0.660 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 295.166 390 6.500 731125458036283383 731117682002109870 3339 +1 C13H13NO2 [M + H]+ C13H14NO2+ Alkaloids 0.896 Lysine alkaloids 0.416 Piperidine alkaloids 0.228 Organoheterocyclic compounds 0.968 Piperidines 0.351 Piperidinones 0.767 Piperidinediones 0.786 Piperidinediones 0.786 Organic compounds; Organoheterocyclic compounds; Lactams; Delta lactams; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Pyrrolidones; Piperidinones; Piperidinediones; N-unsubstituted carboxylic acid imides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Pyrrolidine-2-ones; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 216.102 390 6.501 731125405456487886 731117682048247218 3340 +1 C15H19NO4 [M + Na]+ C15H19NNaO4+ Alkaloids 0.724 Lysine alkaloids 0.665 Piperidine alkaloids 0.704 Organoheterocyclic compounds 0.989 Benzodioxoles 0.989 Benzodioxoles 0.989 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 300.121 390 6.505 731125417078904355 731117682085995958 3341 +1 C13H22O2 [M + H]+ C13H23O2+ Terpenoids 0.967 Sesquiterpenoids 0.812 Caryophyllane sesquiterpenoids 0.111 Lipids and lipid-like molecules 0.785 Prenol lipids 0.725 Prenol lipids 0.725 Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Monocarboxylic acids and derivatives; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 211.170 390 6.506 731125405708146134 731117682127939002 3342 +1 C25H43NO11 [M + H]+ C25H44NO11+ Amino acids and Peptides 0.859 Fatty acyl glycosides 0.738 Cyanogenic glycosides 0.805 Lipids and lipid-like molecules 0.965 Saccharolipids 0.913 Saccharolipids 0.913 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Nitriles; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 534.292 390 6.506 731125427384309404 731117682165687742 3343 +1 C25H30N2O6 [M + H]+ C25H31N2O6+ Amino acids and Peptides 0.700 Phenylpropanoids (C6-C3) 0.695 Cinnamic acid amides 0.326 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.992 Amino acids, peptides, and analogues 0.602 Amino acids and derivatives 0.599 Amino acids and derivatives 0.599 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Styrenes; Alkyl aryl ethers; Anisoles; Piperazines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 455.218 391 6.511 731125424490239633 731117682207630786 3344 +1 C20H33NO7 [M + H]+ C20H34NO7+ Amino acids and Peptides 0.926 Amino acid glycosides 0.962 Cyanogenic glycosides 0.944 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.990 Monosaccharides 0.978 Hexoses 0.900 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 400.234 391 6.513 731125419138307660 731117682325071310 3347 +1 C30H36N2O8 [M + H]+ C30H37N2O8+ Shikimates and Phenylpropanoids 0.323 Tyrosine alkaloids 0.121 Simple coumarins 0.074 Organic acids and derivatives 0.994 Carboxylic acids and derivatives 0.979 Amino acids, peptides, and analogues 0.742 Amino acids and derivatives 0.740 Alpha amino acids and derivatives 0.638 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 553.255 391 6.513 731125458489268226 731117682413151702 3349 +1 C15H19NO4 [M + H]+ C15H20NO4+ Amino acids and Peptides 0.773 Phenylpropanoids (C6-C3) 0.978 Cinnamic acid amides 0.776 Phenylpropanoids and polyketides 0.972 Cinnamic acids and derivatives 0.985 Hydroxycinnamic acids and derivatives 0.833 Hydroxycinnamic acids and derivatives 0.833 Organic compounds; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 278.139 391 6.513 731125458988390413 731117682371208658 3348 +1 C18H19NO2 [M + H]+ C18H20NO2+ Alkaloids 1.000 Tyrosine alkaloids 1.000 Isoquinoline alkaloids 0.979 Alkaloids and derivatives 0.967 Aporphines 0.972 Aporphines 0.972 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Phenanthrenes and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Aporphines; Quinolines and derivatives; Benzoquinolines; Dialkylamines; Phenol ethers; Benzenoids; Amines; Secondary amines; Tetrahydroisoquinolines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 282.149 391 6.517 731125419725510231 731117682455094746 3350 +1 C19H18O4 [M + H]+ C19H19O4+ Shikimates and Phenylpropanoids 0.999 Diarylheptanoids 0.576 Dibenzylbutane lignans 0.258 Benzenoids 0.998 Phenols 0.871 Methoxyphenols 0.846 Methoxyphenols 0.846 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 311.128 391 6.518 731125464931719300 731117682497037790 3351 +1 C20H18O4 [M + H]+ C20H19O4+ Shikimates and Phenylpropanoids 0.996 Diarylheptanoids 0.642 Linear diarylheptanoids 0.250 Benzenoids 0.993 Phenols 0.654 Methoxyphenols 0.555 Methoxyphenols 0.555 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 323.128 391 6.518 731125432333588147 731117682534786530 3352 +1 C22H41NO11 [M + H]+ C22H42NO11+ Amino acids and Peptides 0.905 Amino acid glycosides 0.964 Cyanogenic glycosides 0.969 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.998 Glycosyl compounds 0.989 Cyanogenic glycosides 0.639 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 496.276 391 6.520 731125427942151847 731117682572535270 3353 +1 C18H16O2 [M + H]+ C18H17O2+ Terpenoids 0.168 Naphthalenes 0.301 Naphthoquinones 0.044 Benzenoids 1.000 Phenanthrenes and derivatives 0.807 Phenanthrenes and derivatives 0.807 Organic compounds; Naphthalenes; Phenanthrenes and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 265.123 391 6.521 731125432669132488 731117682614478314 3354 +3 C34H38N2O10 [M + H]+ C34H39N2O10+ Alkaloids 0.456 Macrolides 0.221 Cytochalasan alkaloids 0.076 Benzenoids 0.888 Benzene and substituted derivatives 0.570 Benzene and substituted derivatives 0.570 Organic compounds; Organoheterocyclic compounds; Ketones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 635.258 391 6.521 731125444547401532 731117682652227054 3355 +1 C20H20O5 [M + H]+ C20H21O5+ Shikimates and Phenylpropanoids 0.999 Diarylheptanoids 0.860 Linear diarylheptanoids 0.519 Benzenoids 0.998 Phenols 0.872 Methoxyphenols 0.864 Methoxyphenols 0.864 Organic compounds; Ketones; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 341.139 391 6.524 731125463795062861 731117682694170098 3356 +1 C15H17NO5 [M + H]+ C15H18NO5+ Shikimates and Phenylpropanoids 0.838 Coumarins 0.797 Simple coumarins 0.686 Benzenoids 0.999 Phenol ethers 0.934 Anisoles 0.931 Anisoles 0.931 Organic compounds; Organoheterocyclic compounds; Oxazinanes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Morpholines; Carboxylic acid derivatives; Dialkyl ethers; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 292.119 392 6.527 731125470153627824 731117682736113142 3357 +1 C19H30O10 [M + H]+ C19H31O10+ Terpenoids 0.560 Monoterpenoids 0.811 Secoiridoid monoterpenoids 0.685 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.995 Disaccharides 0.724 Disaccharides 0.724 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Disaccharides; Monoterpenoids; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 419.192 392 6.531 731125435579979487 731117682853553666 3360 +1 C17H21NO6 [M + Na]+ C17H21NNaO6+ Alkaloids 0.704 Phenylpropanoids (C6-C3) 0.631 Piperidine alkaloids 0.244 Phenylpropanoids and polyketides 0.608 Cinnamic acids and derivatives 0.806 Hydroxycinnamic acids and derivatives 0.692 Coumaric acids and derivatives 0.655 Coumaric acids and derivatives 0.655 Organic compounds; Styrenes; Coumaric acids and derivatives; Alcohols and polyols; Phenols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 358.127 392 6.531 731125466517166234 731117682811610622 3359 +1 C25H32N4O9S [M + H]+ C25H33N4O9S+ Amino acids and Peptides 0.415 Phenylpropanoids (C6-C3) 0.634 Cinnamic acids and derivatives 0.490 Organic acids and derivatives 0.991 Carboxylic acids and derivatives 0.964 Amino acids, peptides, and analogues 0.735 Amino acids and derivatives 0.732 N-acyl-alpha amino acids and derivatives 0.524 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Styrenes; Coumaric acids and derivatives; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 565.197 392 6.531 731125475841104103 731117682891302406 3361 +2 C18H17N5O2 [M + K]+ C18H17KN5O2+ Alkaloids 0.507 Pseudoalkaloids (transamidation) 0.066 Purine alkaloids 0.090 Benzenoids 0.996 Benzene and substituted derivatives 0.925 Benzene and substituted derivatives 0.925 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 374.101 392 6.532 731125479838275850 731117682929051146 3362 +1 C15H17NO4 [M + H]+ C15H18NO4+ Alkaloids 0.756 Phenylpropanoids (C6-C3) 0.313 Cinnamic acid amides 0.130 Phenylpropanoids and polyketides 0.576 Cinnamic acids and derivatives 0.609 Cinnamic acids and derivatives 0.609 Organic compounds; Organoheterocyclic compounds; Styrenes; Phenols; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Tertiary amines; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 276.124 392 6.533 731125434913085140 731117682970994190 3363 +1 C21H39NO10 [M + H]+ C21H40NO10+ Amino acids and Peptides 0.977 Amino acid glycosides 0.997 Cyanogenic glycosides 0.999 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.987 Glycosyl compounds 0.955 Cyanogenic glycosides 0.826 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 466.266 392 6.533 731125440592172835 731117683008742930 3364 +1 C19H28N2O6 [M + H]+ C19H29N2O6+ Alkaloids 0.607 Ornithine alkaloids 0.760 Polyamines 0.397 Organic acids and derivatives 0.989 Carboxylic acids and derivatives 0.977 Amino acids, peptides, and analogues 0.675 Amino acids and derivatives 0.673 Amino acids and derivatives 0.673 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Styrenes; Alcohols and polyols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 381.203 392 6.534 731125436347537130 731117683046491670 3365 +1 C17H21NO6 [M + H]+ C17H22NO6+ Amino acids and Peptides 0.744 Phenylpropanoids (C6-C3) 0.848 Cinnamic acid amides 0.253 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.996 Amino acids, peptides, and analogues 0.857 Amino acids and derivatives 0.853 Alpha amino acid esters 0.638 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Styrenes; Coumaric acids and derivatives; Alpha amino acids and derivatives; Phenols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Amino acids and derivatives; Alpha amino acid esters; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Methyl esters; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 336.145 392 6.536 731125464885581944 731117683088434714 3366 +1 C23H43N5O13 [M + K]+ C23H43KN5O13+ Carbohydrates 0.969 Amino acid glycosides 0.697 Cyanogenic glycosides 0.805 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.985 Disaccharides 0.605 Disaccharides 0.605 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 636.251 392 6.538 731125451442837425 731117683130377758 3367 +1 C11H18N4O3 [M + Na]+ C11H18N4NaO3+ Alkaloids 0.433 Small peptides 0.206 Dipeptides 0.096 Organic oxygen compounds 1.000 Organooxygen compounds 0.998 Ethers 0.592 Alkyl aryl ethers 0.578 Alkyl aryl ethers 0.578 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 277.127 392 6.538 731125456459225068 731117683168126498 3368 +1 C17H21NO5 [M + H]+ C17H22NO5+ Alkaloids 0.997 Lysine alkaloids 0.998 Piperidine alkaloids 0.997 Organoheterocyclic compounds 1.000 Benzodioxoles 0.995 Benzodioxoles 0.995 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary alcohols; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 320.150 392 6.540 731125464436791389 731117683205875238 3369 +1 C17H19NO4 [M + H]+ C17H20NO4+ Alkaloids 0.999 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 302.139 392 6.542 731125447487608675 731117683340092970 3370 +1 C22H33NO10 [M + H]+ C22H34NO10+ Alkaloids 0.866 Tyrosine alkaloids 0.290 Cyanogenic glycosides 0.430 Organic oxygen compounds 0.999 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.958 Glycosyl compounds 0.884 O-glycosyl compounds 0.892 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 472.219 393 6.544 731125481515997460 731117683382036014 3371 +1 C19H19NO2 [M + H]+ C19H20NO2+ Alkaloids 0.911 Tyrosine alkaloids 0.995 Isoquinoline alkaloids 0.607 Alkaloids and derivatives 0.403 6,6a-secoaporphines 0.880 6,6a-secoaporphines 0.880 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Phenanthrenes and derivatives; Ethers; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Acetals; Trialkylamines; Benzenoids; Amines; Tertiary amines; 6,6a-secoaporphines; Aralkylamines; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 294.150 393 6.545 731125449135970166 731117683428173362 3372 +2 C28H46O16 [M + H3N + H]+ C28H50NO16+ Fatty acids 0.997 Fatty acyl glycosides 0.991 Fatty acyl glycosides of mono- and disaccharides 0.869 Lipids and lipid-like molecules 0.960 Saccharolipids 0.823 Saccharolipids 0.823 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Hydroxy fatty acids; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Disaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Carbonyl compounds; Heterocyclic fatty acids; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 656.313 393 6.546 731125450109048718 731117683465922102 3373 +1 C12H14O3 [M + H]+ C12H15O3+ Shikimates and Phenylpropanoids 0.738 Phenylpropanoids (C6-C3) 0.931 Cinnamic acids and derivatives 0.758 Benzenoids 0.997 Benzene and substituted derivatives 0.937 Methoxybenzenes 0.963 Dimethoxybenzenes 0.681 Dimethoxybenzenes 0.681 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 207.102 393 6.547 731125453779064790 731117683507865146 3374 +1 C12H16O5 [M + H]+ C12H17O5+ Fatty acids 0.688 Fatty Acids and Conjugates 0.710 Heterocyclic fatty acids 0.547 Phenylpropanoids and polyketides 0.754 Phenylpropanoic acids 0.934 Phenylpropanoic acids 0.934 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Phenylpropanoic acids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 241.107 393 6.547 731125467435718821 731117683545613886 3375 +1 C36H36N2O10 [M + H]+ C36H37N2O10+ Polyketides 0.270 Lignans 0.426 Neolignans 0.095 Lignans, neolignans and related compounds 0.724 Aryltetralin lignans 0.901 Aryltetralin lignans 0.901 Organic compounds; Naphthalenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Lignans, neolignans and related compounds; Secondary carboxylic acid amides; Carbonyl compounds; Naphthalenecarboxylic acids and derivatives; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryltetralin lignans; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 657.245 393 6.548 731125483004975404 731117683587556930 3376 +1 C28H46O16 [M + Na]+ C28H46NaO16+ Fatty acids 0.980 Fatty acyl glycosides 0.986 Fatty acyl glycosides of mono- and disaccharides 0.779 Lipids and lipid-like molecules 0.995 Saccharolipids 0.987 Saccharolipids 0.987 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Hydroxy fatty acids; Dicarboxylic acids and derivatives; Hydroxy acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Disaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Fatty acyl glycosides; Carbonyl compounds; Heterocyclic fatty acids; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 661.269 393 6.553 731125462629046339 731117683625305670 3377 +1 C15H17NO3 [M + H]+ C15H18NO3+ Alkaloids 0.980 Lysine alkaloids 0.993 Piperidine alkaloids 0.998 Organoheterocyclic compounds 1.000 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 260.128 393 6.554 731125472271751366 731117683663054410 3378 +1 C25H35N5O9 [M + Na]+ C25H35N5NaO9+ Amino acids and Peptides 0.737 Oligopeptides 0.777 Linear peptides 0.224 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.989 Amino acids, peptides, and analogues 0.939 Amino acids and derivatives 0.932 N-acyl-alpha amino acids and derivatives 0.828 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenols; Anisoles; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Benzenoids; Organic oxides; Hydrocarbon derivatives; Valine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 572.233 393 6.555 731125472405969105 731117683700803150 3379 +1 C29H34N2O10 [M + H]+ C29H35N2O10+ Polyketides 0.765 Polycyclic aromatic polyketides 0.368 Depsides and depsidones 0.444 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.965 Amino acids, peptides, and analogues 0.387 Amino acids and derivatives 0.384 N-acyl-alpha amino acids and derivatives 0.625 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alpha amino acids and derivatives; Ketones; Alcohols and polyols; Phenols; Benzoic acids and derivatives; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acid esters; Hexoses; Monosaccharides; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Aryl ketones; Vinylogous acids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 571.230 393 6.556 731125492693817750 731117683738551890 3380 +1 C29H34N2O10 [M + Na]+ C29H34N2NaO10+ Shikimates and Phenylpropanoids 0.309 Coumarins 0.561 Simple coumarins 0.300 Benzenoids 0.790 Benzenoids 0.790 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 593.212 393 6.557 731125482581350688 731117683788883542 3381 +1 C25H40O11 [M + Na]+ C25H40NaO11+ Terpenoids 0.370 Fatty acyl glycosides 0.471 Fatty acyl glycosides of mono- and disaccharides 0.288 Lipids and lipid-like molecules 0.997 Saccharolipids 0.971 Saccharolipids 0.971 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Branched fatty acids; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Methyl-branched fatty acids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 539.247 394 6.561 731125484695279927 731117683826632282 3382 +1 C25H40O11 [M + H]+ C25H41O11+ Terpenoids 0.950 Apocarotenoids 0.983 Megastigmanes 0.974 Lipids and lipid-like molecules 0.973 Saccharolipids 0.561 Saccharolipids 0.561 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Sesquiterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyclic ketones; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 517.265 394 6.561 731125487140559192 731117683876963934 3383 +1 C10H25NO3Si [M + H]+ C10H26NO3Si+ Fatty acids 0.870 Fatty amides 0.553 N-acyl amines 0.628 Organic acids and derivatives 0.743 Carboxylic acids and derivatives 0.529 Carboxylic acids and derivatives 0.529 Organic compounds; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 236.168 394 6.567 731125460351539236 731117684162176622 3387 +1 C23H27NO12 [M + H]+ C23H28NO12+ Alkaloids 0.758 Amino acid glycosides 0.456 Cyanogenic glycosides 0.627 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.988 Glycosyl compounds 0.949 O-glycosyl compounds 0.942 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Indoles and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 510.161 394 6.572 731125485760633153 731117684271228534 3389 +1 C14H17NO3 [M + H]+ C14H18NO3+ Alkaloids 0.658 Phenylpropanoids (C6-C3) 0.801 Cinnamic acid amides 0.402 Phenylpropanoids and polyketides 0.967 Cinnamic acids and derivatives 0.981 Hydroxycinnamic acids and derivatives 0.900 Hydroxycinnamic acids and derivatives 0.900 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; N-acylpyrrolidines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 248.128 394 6.572 731125487492880739 731117684229285490 3388 +1 C26H33NO13 [M + H]+ C26H34NO13+ Alkaloids 0.682 Amino acid glycosides 0.264 Cyanogenic glycosides 0.466 Lipids and lipid-like molecules 0.478 Saccharolipids 0.655 Saccharolipids 0.655 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Indoles and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Saccharolipids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 568.203 394 6.573 731125491339057536 731117684308977274 3390 +1 C16H24N2O5 [M + H]+ C16H25N2O5+ Alkaloids 0.776 Ornithine alkaloids 0.901 Pyrrolidine alkaloids 0.915 Organic acids and derivatives 0.971 Carboxylic acids and derivatives 0.955 Amino acids, peptides, and analogues 0.809 Amino acids and derivatives 0.808 Amino acids and derivatives 0.808 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; 1,2-aminoalcohols; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Alkanolamines; Aralkylamines; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 325.177 394 6.574 731125461429475372 731117684350920318 3391 +1 C14H17NO2 [M + H]+ C14H18NO2+ Amino acids and Peptides 0.767 Phenylpropanoids (C6-C3) 0.986 Cinnamic acid amides 0.984 Phenylpropanoids and polyketides 0.995 Cinnamic acids and derivatives 0.998 Cinnamic acid amides 0.931 Cinnamic acid amides 0.931 Organic compounds; Styrenes; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 232.134 395 6.577 731125462486439991 731117684388669058 3392 +1 C23H33NO13 [M + H]+ C23H34NO13+ Amino acids and Peptides 0.827 Amino acid glycosides 0.970 Cyanogenic glycosides 0.990 Lipids and lipid-like molecules 0.447 Saccharolipids 0.716 Saccharolipids 0.716 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Nitriles; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 532.203 395 6.577 731125486423333196 731117684426417798 3393 +1 C19H31NO11 [M + H]+ C19H32NO11+ Amino acids and Peptides 0.973 Amino acid glycosides 0.998 Cyanogenic glycosides 0.999 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.985 Glycosyl compounds 0.915 Cyanogenic glycosides 0.759 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 450.198 395 6.578 731125465497950351 731117684468360842 3394 +1 C18H18ClN3O5S2 [M + Na]+ C18H18ClN3NaO5S2+ Amino acids and Peptides 0.365 Coumarins 0.071 Cephalosporins 0.085 Benzenoids 0.874 Benzene and substituted derivatives 0.812 Benzenesulfonyl compounds 0.643 Benzenesulfonyl compounds 0.643 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Halobenzenes; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl chlorides; Carboxylic acid derivatives; Chlorobenzenes; Sulfonyls; Organochlorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Benzenesulfonyl compounds; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 478.025 395 6.578 731125510796433997 731117684510303886 3395 +1 C36H44N4O6 [M + H]+ C36H45N4O6+ Amino acids and Peptides 0.991 Oligopeptides 0.968 Cyclic peptides 0.548 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.998 Amino acids, peptides, and analogues 0.996 Peptides 0.732 Oligopeptides 0.682 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Macrolactams; Phenols; Lactams; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Cyclic peptides; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Oligopeptides; Chemical entities 629.334 395 6.579 731125668569374309 731117684552246930 3396 +1 C26H33NO13 [M + Na]+ C26H33NNaO13+ Alkaloids 0.764 Coumarins 0.441 Simple coumarins 0.214 Lipids and lipid-like molecules 0.940 Saccharolipids 0.971 Saccharolipids 0.971 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 590.185 395 6.579 731125478340909310 731117684627744410 3398 +3 C12H11N7O3 [M + H]+ C12H12N7O3+ Carbohydrates 0.303 Pseudoalkaloids (transamidation) 0.446 Purine alkaloids 0.698 Organic acids and derivatives 0.943 Carboxylic acids and derivatives 0.895 Amino acids, peptides, and analogues 0.571 Amino acids and derivatives 0.571 Amino acids 0.645 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrimidines and pyrimidine derivatives; Imidazoles; Pteridines and derivatives; Purines and purine derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Azoles; Monocarboxylic acids and derivatives; Carboxylic acids; Aminopyrimidines and derivatives; Diazines; Imidazopyrimidines; Carbonyl compounds; Benzene and substituted derivatives; Amines; Primary amines; Imidolactams; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 302.101 395 6.579 731125514080574054 731117684589995670 3397 +2 C12H22O12S3 [M + Na]+ C12H22NaO12S3+ Amino acids and Peptides 0.338 Monoterpenoids 0.714 Iridoids monoterpenoids 0.183 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.986 Monosaccharides 0.824 Hexoses 0.685 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Organic sulfuric acids and derivatives; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Sulfuric acid esters; Alkyl sulfates; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 477.018 395 6.580 731125503389293044 731117684686464670 3399 +1 C19H21NO5 [M + H]+ C19H22NO5+ Amino acids and Peptides 0.988 Phenylpropanoids (C6-C3) 0.997 Cinnamic acid amides 0.998 Phenylpropanoids and polyketides 0.992 Cinnamic acids and derivatives 0.987 Hydroxycinnamic acids and derivatives 0.814 Hydroxycinnamic acids and derivatives 0.814 Organic compounds; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 344.150 395 6.581 731125473530042588 731117684782933670 3401 +1 C14H15NO2 [M + H]+ C14H16NO2+ Alkaloids 0.569 Phenylpropanoids (C6-C3) 0.819 Cinnamic acid amides 0.539 Phenylpropanoids and polyketides 0.989 Cinnamic acids and derivatives 0.987 Cinnamic acid esters 0.711 Cinnamic acid esters 0.711 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid esters; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 230.118 395 6.582 731125488285604201 731117684824876714 3402 +1 C38H40N2O10 [M + H]+ C38H41N2O10+ Shikimates and Phenylpropanoids 0.700 Lignans 0.905 Arylnaphthalene and aryltetralin lignans 0.572 Lignans, neolignans and related compounds 0.949 Aryltetralin lignans 0.995 Aryltetralin lignans 0.995 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Tetralins; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Lignans, neolignans and related compounds; Secondary carboxylic acid amides; Carbonyl compounds; Naphthalenecarboxylic acids and derivatives; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryltetralin lignans; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 685.276 395 6.584 731125805727310573 731117684866819758 3403 +1 C20H25NO6 [M + H]+ C20H26NO6+ Alkaloids 0.216 Tyrosine alkaloids 0.223 Cinnamic acid amides 0.022 Benzenoids 1.000 Benzene and substituted derivatives 0.999 Methoxybenzenes 0.998 Dimethoxybenzenes 0.557 Dimethoxybenzenes 0.557 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 376.176 395 6.585 731125496636463544 731117684904568498 3404 +1 C29H32N6O3S [M + Na]+ C29H32N6NaO3S+ Amino acids and Peptides 0.713 Oligopeptides 0.559 Linear peptides 0.096 Organic acids and derivatives 0.972 Carboxylic acids and derivatives 0.925 Amino acids, peptides, and analogues 0.782 Amino acids and derivatives 0.774 Alpha amino acids and derivatives 0.501 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 567.213 395 6.585 731125527493958394 731117685022009014 3405 +1 C13H13NO2 [M + H]+ C13H14NO2+ Amino acids and Peptides 0.913 Phenylpropanoids (C6-C3) 0.996 Cinnamic acid amides 0.992 Phenylpropanoids and polyketides 0.908 Cinnamic acids and derivatives 0.908 Cinnamic acid amides 0.735 Cinnamic acid amides 0.735 Organic compounds; Styrenes; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 216.102 395 6.586 731125514785217135 731117685063952058 3408 +1 C19H21NO8S [M + Na]+ C19H21NNaO8S+ Amino acids and Peptides 0.939 Amino acid glycosides 0.274 Cinnamic acids and derivatives 0.090 Lipids and lipid-like molecules 0.475 Fatty Acyls 0.420 Fatty acid esters 0.536 Fatty acid esters 0.536 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 446.089 395 6.586 731125525904317156 731117685101700798 3409 +2 C20H17N5O4S [M + H]+ C20H18N5O4S+ Amino acids and Peptides 0.882 Phenylpropanoids (C6-C3) 0.338 Cinnamic acid amides 0.156 Phenylpropanoids and polyketides 0.884 Cinnamic acids and derivatives 0.862 Cinnamic acid amides 0.581 Cinnamic acid amides 0.581 Organic compounds; Organoheterocyclic compounds; Nitrobenzenes; Styrenes; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Organic nitro compounds; Organic oxoazanium compounds; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Organic zwitterions; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Propargyl-type 1,3-dipolar organic compounds; Organic oxides; C-nitro compounds; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Nitroaromatic compounds; Organic nitrogen compounds; Chemical entities 424.107 395 6.588 731125526457965295 731117685143643842 3410 +1 C19H28O9 [M + H]+ C19H29O9+ Terpenoids 0.817 Apocarotenoids 0.678 Secoiridoid monoterpenoids 0.538 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.987 Monosaccharides 0.877 Hexoses 0.570 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 401.181 395 6.589 731125501841594832 731117685181392582 3411 +1 C9H10F2N2O5 [M + K]+ C9H10F2KN2O5+ Amino acids and Peptides 0.696 Small peptides 0.717 Aminoacids 0.488 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.990 Amino acids, peptides, and analogues 0.814 Amino acids and derivatives 0.813 Alpha amino acids and derivatives 0.776 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Alkyl fluorides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Organofluorides; Carbonyl compounds; Alkyl halides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 303.019 395 6.589 731125500335839685 731117685219141322 3412 +1 C37H38N2O9 [M + H]+ C37H39N2O9+ Amino acids and Peptides 0.496 Lignans 0.358 Cinnamic acid amides 0.084 Lignans, neolignans and related compounds 0.626 Aryltetralin lignans 0.764 Aryltetralin lignans 0.764 Organic compounds; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Lignans, neolignans and related compounds; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Aryltetralin lignans; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 655.265 396 6.595 731125770822312373 731117685256890062 3413 +1 C40H40N6O8 [M + H]+ C40H41N6O8+ Alkaloids 0.615 Tyrosine alkaloids 0.496 Simple coumarins 0.178 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.988 Amino acids, peptides, and analogues 0.790 Amino acids and derivatives 0.787 Alpha amino acids and derivatives 0.735 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 733.298 396 6.596 731125502617541084 731117685294638802 3414 +1 C22H36O11 [M + H3N + H]+ C22H40NO11+ Terpenoids 0.771 Monoterpenoids 0.525 Secoiridoid monoterpenoids 0.330 Lipids and lipid-like molecules 0.944 Saccharolipids 0.762 Saccharolipids 0.762 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Carboxylic acid derivatives; Carboxylic acid esters; Disaccharides; Monoterpenoids; Monocyclic monoterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 494.260 396 6.599 731125496569354666 731117685412079326 3417 +1 C22H36O11 [M + Na]+ C22H36NaO11+ Fatty acids 0.547 Fatty acyl glycosides 0.876 Fatty acyl glycosides of mono- and disaccharides 0.606 Lipids and lipid-like molecules 0.998 Saccharolipids 0.991 Saccharolipids 0.991 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Short-chain hydroxy acids and derivatives; Organooxygen compounds; Fatty acid esters; Branched fatty acids; Hydroxy fatty acids; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Heterocyclic fatty acids; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Methyl-branched fatty acids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 499.216 396 6.599 731125502638512614 731117685449828066 3418 +1 C24H35N3O5S [M + H]+ C24H36N3O5S+ Amino acids and Peptides 0.917 Oligopeptides 0.218 Cyclamides 0.128 Organoheterocyclic compounds 0.891 Azoles 0.739 Thiazoles 0.807 2,4-disubstituted thiazoles 0.509 2,4-disubstituted thiazoles 0.509 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Thiazoles; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organosulfonic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; 2,4-disubstituted thiazoles; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 478.237 396 6.599 731125521642904246 731117685370136282 3416 +1 C22H36O11 [M + H]+ C22H37O11+ Terpenoids 0.885 Monoterpenoids 0.712 Secoiridoid monoterpenoids 0.479 Lipids and lipid-like molecules 0.900 Prenol lipids 0.746 Terpene glycosides 0.563 Terpene glycosides 0.563 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Disaccharides; Monoterpenoids; Monocyclic monoterpenoids; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 477.234 396 6.599 731125567625059394 731117685332387542 3415 +1 C21H35NO11 [M + H]+ C21H36NO11+ Amino acids and Peptides 0.965 Amino acid glycosides 0.996 Cyanogenic glycosides 0.998 Lipids and lipid-like molecules 0.590 Saccharolipids 0.503 Saccharolipids 0.503 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 478.229 396 6.603 731125529641442070 731117685491771110 3419 +6 C18H11ClO3 [M + Na]+ C18H11ClNaO3+ Shikimates and Phenylpropanoids 0.999 Coumarins 0.839 Simple coumarins 0.761 Phenylpropanoids and polyketides 0.940 Coumarins and derivatives 0.670 Coumarins and derivatives 0.670 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Lactones; Pyrans; Ketones; Benzopyrans; Coumarins and derivatives; Phenylpropanoids and polyketides; Organohalogen compounds; Organooxygen compounds; Pyranones and derivatives; Aryl chlorides; Chlorobenzenes; Organochlorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl halides; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 333.030 396 6.605 731125543021271971 731117685529519850 3420 +1 C13H15NO3 [M + H]+ C13H16NO3+ Amino acids and Peptides 0.215 Small peptides 0.030 Pyrrolidine alkaloids 0.042 Benzenoids 0.996 Phenol ethers 0.603 Phenol ethers 0.603 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Lactams; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Pyrrolidones; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Pyrrolidine-2-ones; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 234.113 396 6.606 731125507910752797 731117685605017330 3422 +1 C18H18ClN3O4 [M + K]+ C18H18ClKN3O4+ Alkaloids 0.478 Tryptophan alkaloids 0.056 Benzodiazepine alkaloids 0.085 Benzenoids 0.998 Phenol ethers 0.978 Anisoles 0.914 Anisoles 0.914 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Aryl chlorides; Chlorobenzenes; Organochlorides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 414.063 396 6.607 731130888061979138 731117685680514810 3424 +1 C18H15FN2O6 [M + K]+ C18H15FKN2O6+ Alkaloids 0.399 Anthranilic acid alkaloids 0.340 Simple coumarins 0.190 Benzenoids 0.999 Benzene and substituted derivatives 0.970 Anilides 0.610 Anilides 0.610 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Anilides; Organooxygen compounds; Carboxylic acid amides; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Monocarboxylic acids and derivatives; Carboxylic acids; Organofluorides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; N-arylamides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 413.056 396 6.608 731125550029954011 731117685818926854 3427 +1 C23H35NO10 [M + H]+ C23H36NO10+ Amino acids and Peptides 0.317 Amino acid glycosides 0.379 Cyanogenic glycosides 0.499 Lipids and lipid-like molecules 0.845 Saccharolipids 0.814 Saccharolipids 0.814 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; 1,3-dicarbonyl compounds; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Nitriles; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 486.234 396 6.608 731130891035740751 731117685756012290 3426 +1 C18H19NO4 [M + Na]+ C18H19NNaO4+ Alkaloids 0.280 Tyrosine alkaloids 0.152 Chalcones 0.069 Benzenoids 0.997 Phenol ethers 0.780 Anisoles 0.560 Anisoles 0.560 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 336.121 397 6.609 731125504312039933 731117685965727506 3430 +1 C18H19NO4 [M + H]+ C18H20NO4+ Amino acids and Peptides 0.987 Phenylpropanoids (C6-C3) 0.998 Cinnamic acid amides 0.999 Phenylpropanoids and polyketides 0.983 Cinnamic acids and derivatives 0.982 Hydroxycinnamic acids and derivatives 0.870 Hydroxycinnamic acids and derivatives 0.870 Organic compounds; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 314.139 397 6.609 731125544103402412 731117685919590158 3429 +1 C29H41N5O8 [M + K]+ C29H41KN5O8+ Amino acids and Peptides 0.622 Oligopeptides 0.363 Cyclic peptides 0.141 Benzenoids 0.998 Phenols 0.936 Methoxyphenols 0.880 Methoxyphenols 0.880 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 626.258 397 6.610 731125683811475165 731117686087362334 3433 +1 C36H36N2O8 [M + H]+ C36H37N2O8+ Shikimates and Phenylpropanoids 0.386 Lignans 0.589 Neolignans 0.080 Lignans, neolignans and related compounds 0.850 Aryltetralin lignans 0.912 Aryltetralin lignans 0.912 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Lignans, neolignans and related compounds; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryltetralin lignans; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 625.255 397 6.610 731125787784077885 731117686045419290 3432 +1 C36H36N2O8 [M - H2O + H]+ C36H35N2O7+ Alkaloids 0.442 Tyrosine alkaloids 0.153 Cinnamic acid amides 0.102 Phenylpropanoids and polyketides 0.744 Cinnamic acids and derivatives 0.820 Hydroxycinnamic acids and derivatives 0.561 Hydroxycinnamic acids and derivatives 0.561 Organic compounds; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 607.245 397 6.610 731125510448306739 731117686125111074 3434 +1 C18H15NO3 [M + H]+ C18H16NO3+ Alkaloids 0.999 Tyrosine alkaloids 0.998 Isoquinoline alkaloids 0.961 Alkaloids and derivatives 0.930 Benzophenanthridine alkaloids 0.574 Benzophenanthridine alkaloids 0.574 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Phenanthrenes and derivatives; Phenanthridines and derivatives; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; Aporphines; Quinolines and derivatives; Acetals; Benzoquinolines; Trialkylamines; Benzenoids; Amines; Tertiary amines; Benzophenanthridine alkaloids; Tetrahydroisoquinolines; Aralkylamines; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 294.113 397 6.615 731125512776145496 731117686167054118 3435 +1 C28H30O14 [M + H]+ C28H31O14+ Shikimates and Phenylpropanoids 0.970 Flavonoids 0.971 Flavones 0.981 Phenylpropanoids and polyketides 0.968 Flavonoids 0.890 Flavonoid glycosides 0.885 Flavonoid C-glycosides 0.910 Flavonoid C-glycosides 0.910 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Carboxylic acid derivatives; Flavonoid glycosides; Dialkyl ethers; Carboxylic acid esters; Monosaccharides; Flavones; Acetals; Secondary alcohols; Flavonoid C-glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; O-methylated flavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 591.172 397 6.615 731126201250181661 731117686242551594 3436 +1 C20H27NO8 [M + H]+ C20H28NO8+ Amino acids and Peptides 0.590 Small peptides 0.132 Pyrrolidine alkaloids 0.403 Organic acids and derivatives 0.983 Carboxylic acids and derivatives 0.975 Amino acids, peptides, and analogues 0.837 Amino acids and derivatives 0.836 N-acyl-alpha amino acids 0.758 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; N-acyl-alpha amino acids; Pyrrolidine carboxylic acids; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Proline and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 410.182 397 6.621 731125506392414727 731117686280300334 3438 +1 C25H39NO11 [M + H]+ C25H40NO11+ Alkaloids 0.890 Pseudoalkaloids (transamidation) 0.755 Piperidine alkaloids 0.260 Organic oxygen compounds 0.999 Organooxygen compounds 0.998 Carbohydrates and carbohydrate conjugates 0.974 Glycosyl compounds 0.911 O-glycosyl compounds 0.856 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 530.260 397 6.622 731125509525559846 731117686318049074 3439 +1 C15H17NO6S [M + H]+ C15H18NO6S+ Amino acids and Peptides 0.777 β-lactams 0.516 Thiodiketopiperazine alkaloids 0.065 Organic acids and derivatives 0.983 Carboxylic acids and derivatives 0.966 Amino acids, peptides, and analogues 0.754 Amino acids and derivatives 0.754 Alpha amino acids and derivatives 0.786 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Lactams; Thiazolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Thioethers; Carboxylic acid esters; Thiohemiaminal derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methyl esters; Dialkylthioethers; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 340.085 397 6.623 731125519700941454 731117686355797814 3440 +1 C19H30O10 [M + Na]+ C19H30NaO10+ Terpenoids 0.505 Fatty acyl glycosides 0.663 Fatty acyl glycosides of mono- and disaccharides 0.661 Lipids and lipid-like molecules 0.950 Saccharolipids 0.800 Saccharolipids 0.800 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Monoterpenoids; Monocyclic monoterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 441.174 398 6.626 731125516068674167 731117686431295290 3441 +1 C15H21NO4 [M + H]+ C15H22NO4+ Alkaloids 0.451 Cyclic polyketides 0.554 Piperidine alkaloids 0.222 Benzenoids 0.812 Phenol ethers 0.700 Anisoles 0.580 Anisoles 0.580 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 280.155 398 6.629 731125685766020840 731117686473238334 3443 +1 C14H13NO3 [M + H]+ C14H14NO3+ Shikimates and Phenylpropanoids 0.420 Phenylpropanoids (C6-C3) 0.626 Cinnamic acid amides 0.481 Benzenoids 0.990 Phenol ethers 0.876 Anisoles 0.874 Anisoles 0.874 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 244.097 398 6.631 731125519537363587 731117686510987074 3444 +1 C15H20O6S [M + H]+ C15H21O6S+ Terpenoids 0.970 Sesquiterpenoids 0.746 Pimarane and Isopimarane diterpenoids 0.481 Organoheterocyclic compounds 0.748 Lactones 0.734 Gamma butyrolactones 0.545 Gamma butyrolactones 0.545 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Organic sulfuric acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Sulfuric acid monoesters; Carboxylic acid esters; Gamma butyrolactones; Carbonyl compounds; Sulfuric acid esters; Alkyl sulfates; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 329.106 398 6.634 731125527925971718 731117686557124422 3445 +1 C17H19NO4 [M - H2O + H]+ C17H18NO3+ Amino acids and Peptides 0.850 Small peptides 0.964 Dipeptides 0.901 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.993 Amino acids and derivatives 0.992 Phenylalanine and derivatives 0.847 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Benzoic acids and derivatives; Benzamides; Hippuric acids and derivatives; Phenethylamines; Amphetamines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Fatty acid esters; Amino acids and derivatives; Alpha amino acid esters; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Carboxylic acid esters; Hippuric acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; N-acyl-alpha amino acids; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 284.129 398 6.634 731125519864519321 731117686594873162 3446 +1 C20H23NO2 [M + H]+ C20H24NO2+ Alkaloids 0.994 Tyrosine alkaloids 0.999 Isoquinoline alkaloids 0.722 Alkaloids and derivatives 0.655 6,6a-secoaporphines 0.805 6,6a-secoaporphines 0.805 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Phenanthrenes and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tertiary amines; 6,6a-secoaporphines; Aralkylamines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 310.181 398 6.638 731125529985375004 731117686641010510 3447 +1 C12H13NO4 [M + H]+ C12H14NO4+ Alkaloids 0.997 Tyrosine alkaloids 0.981 Isoquinoline alkaloids 0.475 Organoheterocyclic compounds 0.991 Tetrahydroisoquinolines 0.628 Tetrahydroisoquinolines 0.628 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Acetals; Phenol ethers; Benzenoids; Tetrahydroisoquinolines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 236.092 399 6.646 731125534536194877 731117686758451034 3450 +1 C16H21NO4 [M + H]+ C16H22NO4+ Alkaloids 0.778 Phenylpropanoids (C6-C3) 0.823 Cinnamic acid amides 0.595 Phenylpropanoids and polyketides 0.775 Cinnamic acids and derivatives 0.917 Cinnamic acids and derivatives 0.917 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 292.155 399 6.647 731125706775289746 731117686796199774 3451 +1 C26H39NO14 [M + H]+ C26H40NO14+ Amino acids and Peptides 0.858 Amino acid glycosides 0.912 Cyanogenic glycosides 0.973 Lipids and lipid-like molecules 0.823 Saccharolipids 0.936 Saccharolipids 0.936 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Nitriles; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 590.245 399 6.650 731126242857677721 731117686838142818 3452 +1 C19H33NO10 [M + H]+ C19H34NO10+ Amino acids and Peptides 0.996 Amino acid glycosides 1.000 Cyanogenic glycosides 1.000 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.987 Glycosyl compounds 0.962 Cyanogenic glycosides 0.902 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 436.219 399 6.653 731125520053263011 731117686917834602 3454 +1 C19H30O10 [M + H]+ C19H31O10+ Terpenoids 0.607 Monoterpenoids 0.819 Secoiridoid monoterpenoids 0.552 Lipids and lipid-like molecules 0.737 Prenol lipids 0.437 Terpene glycosides 0.503 Terpene glycosides 0.503 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Disaccharides; Monoterpenoids; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 419.192 399 6.653 731125524625054413 731117686875891558 3453 +1 C23H20ClN3O5 [M + Na]+ C23H20ClN3NaO5+ Shikimates and Phenylpropanoids 0.327 Tryptophan alkaloids 0.076 Carboline alkaloids 0.043 Phenylpropanoids and polyketides 0.775 Cinnamic acids and derivatives 0.807 Cinnamic acids and derivatives 0.807 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Aryl chlorides; Carboxylic acid derivatives; Chlorobenzenes; Organochlorides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 476.099 399 6.655 731125533273709351 731117686955583342 3455 +1 C24H32N4O8S [M + H]+ C24H33N4O8S+ Fatty acids 0.547 Eicosanoids 0.812 Tripeptides 0.386 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.997 Peptides 0.995 Gamma-glutamyl peptides 0.991 Organic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Dicarboxylic acids and derivatives; Amino acids and derivatives; Peptides; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Thioethers; Carboxylic acids; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Tricarboxylic acids and derivatives; Alpha amino acid amides; N-acyl-alpha amino acids; Alpha amino acids; Amines; Primary amines; Gamma-glutamyl peptides; Sulfenyl compounds; Dialkylthioethers; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Cysteine and derivatives; Glutamine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Oligopeptides; Chemical entities 537.202 399 6.655 731125533412121394 731117686997526386 3456 +1 C14H15NO3 [M + H]+ C14H16NO3+ Amino acids and Peptides 0.772 Phenylpropanoids (C6-C3) 0.991 Cinnamic acid amides 0.973 Phenylpropanoids and polyketides 0.981 Cinnamic acids and derivatives 0.982 Cinnamic acids and derivatives 0.982 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; N-acylpyrrolidines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 246.113 399 6.655 731125536360717150 731117687035275126 3457 +1 C21H19N5O5S [M + H]+ C21H20N5O5S+ Shikimates and Phenylpropanoids 0.562 Flavonoids 0.099 Chalcones 0.080 Benzenoids 0.999 Phenol ethers 0.987 Anisoles 0.983 Anisoles 0.983 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Triazoles; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Sulfenyl compounds; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 454.117 399 6.655 731125537962941289 731117687073023866 3458 +1 C14H19NO3 [M + H]+ C14H20NO3+ Alkaloids 0.691 Phenylpropanoids (C6-C3) 0.221 Cinnamic acid amides 0.289 Benzenoids 0.996 Phenol ethers 0.966 Anisoles 0.939 Anisoles 0.939 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 250.144 399 6.657 731125535232449363 731117687114966910 3459 +1 C33H36N2O7 [M + H]+ C33H37N2O7+ Amino acids and Peptides 0.187 Diterpenoids 0.101 Depsides and depsidones 0.023 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.997 Amino acids, peptides, and analogues 0.854 Amino acids and derivatives 0.850 Phenylalanine and derivatives 0.928 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Benzamides; Hippuric acids and derivatives; Phenethylamines; Amphetamines and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Anilides; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Fatty Acyls; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 573.260 399 6.658 731125539552582528 731117687152715650 3460 +1 C38H42N2O11 [M + H]+ C38H43N2O11+ Shikimates and Phenylpropanoids 0.629 Lignans 0.861 Arylnaphthalene and aryltetralin lignans 0.652 Lignans, neolignans and related compounds 0.920 Aryltetralin lignans 0.990 Aryltetralin lignans 0.990 Organic compounds; Organoheterocyclic compounds; Tetralins; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Lignans, neolignans and related compounds; Naphthofurans; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryltetralin lignans; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Furanonaphthodioxoles; Chemical entities 703.287 399 6.658 731125600948804916 731117687190464390 3461 +1 C15H24O [M - H2O + H]+ C15H23+ Terpenoids 0.995 Sesquiterpenoids 0.961 Caryophyllane sesquiterpenoids 0.161 Lipids and lipid-like molecules 0.872 Prenol lipids 0.891 Sesquiterpenoids 0.710 Sesquiterpenoids 0.710 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 203.180 400 6.662 731125550701042661 731117687228213130 3462 +1 C24H41NO10 [M + H]+ C24H42NO10+ Amino acids and Peptides 0.651 Amino acid glycosides 0.767 Cyanogenic glycosides 0.780 Lipids and lipid-like molecules 0.791 Prenol lipids 0.652 Terpene glycosides 0.574 Terpene glycosides 0.574 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty acyl glycosides of mono- and disaccharides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 504.281 400 6.664 731125538810190708 731117687265961870 3463 +1 C17H19NO6 [M + H]+ C17H20NO6+ Amino acids and Peptides 0.592 Phenylpropanoids (C6-C3) 0.941 Cinnamic acid amides 0.384 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.847 Amino acids and derivatives 0.839 N-acyl-alpha amino acids and derivatives 0.844 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Styrenes; Coumaric acids and derivatives; Alpha amino acids and derivatives; Phenols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Amino acids and derivatives; Coumaric acid esters; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Hydroxycinnamic acid esters; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 334.129 400 6.666 731126243541349283 731117687303710610 3464 +1 C30H26O12 [M + H]+ C30H27O12+ Shikimates and Phenylpropanoids 0.997 Flavonoids 0.990 Flavones 0.997 Phenylpropanoids and polyketides 1.000 Flavonoids 0.980 Flavonoid glycosides 0.977 Flavonoid C-glycosides 0.810 Flavonoid C-glycosides 0.810 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Flavonoids; Coumaric acid esters; Cinnamic acids and derivatives; Pyranones and derivatives; Carboxylic acid derivatives; Flavonoid glycosides; Monocarboxylic acids and derivatives; Dialkyl ethers; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Monosaccharides; Flavones; Secondary alcohols; Flavonoid C-glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; Hydroxycinnamic acid esters; 1-benzopyrans; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Vinylogous acids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 579.151 400 6.667 731125576667978890 731117687379208086 3465 +1 C11H12O5 [M - H2O + H]+ C11H11O4+ Shikimates and Phenylpropanoids 0.917 Phenylpropanoids (C6-C3) 0.996 Cinnamic acids and derivatives 0.992 Phenylpropanoids and polyketides 0.957 Cinnamic acids and derivatives 0.953 Hydroxycinnamic acids and derivatives 0.969 Coumaric acids and derivatives 0.969 Coumaric acids and derivatives 0.969 Organic compounds; Styrenes; Coumaric acids and derivatives; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Cinnamic acids and derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Hydroxycinnamic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Hydroxycinnamic acids; Cinnamic acids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 207.066 400 6.668 731125553133738997 731117687416956826 3467 +1 C35H45N5O12 [M + H]+ C35H46N5O12+ Amino acids and Peptides 0.630 Nucleosides 0.431 Pyrimidine nucleosides 0.156 Organic acids and derivatives 0.990 Carboxylic acids and derivatives 0.974 Amino acids, peptides, and analogues 0.705 Amino acids and derivatives 0.695 Alpha amino acids and derivatives 0.663 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monosaccharides; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Fatty Acyls; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 728.314 400 6.669 731125572251376744 731117687454705566 3468 +4 C12H9N7O3 [M + H]+ C12H10N7O3+ Alkaloids 0.571 Pseudoalkaloids (transamidation) 0.353 Purine alkaloids 0.523 Organic acids and derivatives 0.838 Carboxylic acids and derivatives 0.697 Amino acids, peptides, and analogues 0.462 Amino acids and derivatives 0.460 Amino acids 0.625 Organic compounds; Organoheterocyclic compounds; Pyrazines; Pyrimidines and pyrimidine derivatives; Pteridines and derivatives; Pterins and derivatives; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Pyrimidones; Benzoyl derivatives; Organooxygen compounds; Carboxylic acids; Aminopyrimidines and derivatives; Diazines; Benzene and substituted derivatives; Benzenoids; Amines; Primary amines; Vinylogous amides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 300.085 400 6.669 731125577058049176 731117687492454306 3469 +1 C11H14O4 [M + H]+ C11H15O4+ Polyketides 0.749 Phloroglucinols 0.708 Acyl phloroglucinols 0.674 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbonyl compounds 0.887 Ketones 0.833 Alkyl-phenylketones 0.802 Organic compounds; Ketones; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl ketones; Aryl alkyl ketones; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Phenylketones; Alkyl-phenylketones; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 211.097 400 6.670 731125540022344587 731117687534397350 3470 +1 C14H17NO3 [M + H]+ C14H18NO3+ Alkaloids 0.984 Lysine alkaloids 0.997 Piperidine alkaloids 0.998 Phenylpropanoids and polyketides 0.761 Cinnamic acids and derivatives 0.923 Cinnamic acids and derivatives 0.923 Organic compounds; Organoheterocyclic compounds; Styrenes; Catechols; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 248.128 400 6.671 731125540848622486 731117687572146090 3471 +1 C32H45N3O10 [M + K]+ C32H45KN3O10+ Alkaloids 0.752 Tyrosine alkaloids 0.452 Isoquinoline alkaloids 0.068 Organic acids and derivatives 0.962 Carboxylic acids and derivatives 0.964 Amino acids, peptides, and analogues 0.691 Amino acids and derivatives 0.690 Amino acids and derivatives 0.690 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Fatty Acyls; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 670.272 400 6.672 731126289385092429 731117687609894830 3472 +1 C15H15NO4 [M + H]+ C15H16NO4+ Alkaloids 0.437 Lysine alkaloids 0.633 Piperidine alkaloids 0.525 Organoheterocyclic compounds 0.875 Piperidines 0.128 Piperidinones 0.343 Piperidinediones 0.540 Piperidinediones 0.540 Organic compounds; Organoheterocyclic compounds; Phenols; Lactams; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Piperidinediones; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 274.108 400 6.673 731125576382766207 731117687689586614 3474 +2 C18H15N5O2 [M + Na]+ C18H15N5NaO2+ Alkaloids 0.796 Tryptophan alkaloids 0.618 Simple indole alkaloids 0.136 Benzenoids 0.984 Benzenoids 0.984 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 356.111 400 6.674 731125566777809975 731117687760889790 3476 +1 C16H18FN3O4 [M + H]+ C16H19FN3O4+ Amino acids and Peptides 0.547 Small peptides 0.437 Dipeptides 0.062 Benzenoids 0.983 Benzene and substituted derivatives 0.896 Halobenzenes 0.775 Fluorobenzenes 0.813 Fluorobenzenes 0.813 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Organofluorides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 336.135 400 6.674 731125545231670199 731117687802832834 3477 +1 C22H26O6 [M + H]+ C22H27O6+ Shikimates and Phenylpropanoids 0.999 Lignans 0.996 Dibenzylbutane lignans 0.745 Lignans, neolignans and related compounds 0.942 Furanoid lignans 0.567 Tetrahydrofuran lignans 0.429 7,7'-epoxylignans 0.599 7,7'-epoxylignans 0.599 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 7,7'-epoxylignans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 387.181 401 6.675 731125592572779816 731117687840581574 3478 +1 C13H15NO2 [M + H]+ C13H16NO2+ Amino acids and Peptides 0.513 Phenylpropanoids (C6-C3) 0.841 Cinnamic acid amides 0.706 Phenylpropanoids and polyketides 0.969 Cinnamic acids and derivatives 0.987 Hydroxycinnamic acids and derivatives 0.911 Coumaric acids and derivatives 0.805 Coumaric acids and derivatives 0.805 Organic compounds; Organoheterocyclic compounds; Styrenes; Coumaric acids and derivatives; Phenols; Pyrrolidines; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 218.118 401 6.680 731125579998256310 731117687878330314 3479 +1 C18H23NO4 [M + H]+ C18H24NO4+ Alkaloids 0.902 Tyrosine alkaloids 0.944 Isoquinoline alkaloids 0.532 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.820 Alkyl aryl ethers 0.585 Alkyl aryl ethers 0.585 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzenoids; Amines; Aralkylamines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 318.171 401 6.681 731125578521861291 731117687916079054 3480 +1 C15H16N2O4 [M + H]+ C15H17N2O4+ Alkaloids 0.823 Lysine alkaloids 0.028 Piperidine alkaloids 0.031 Organoheterocyclic compounds 0.999 Benzodioxoles 0.962 Benzodioxoles 0.962 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Pyrimidones; Benzodioxoles; Organooxygen compounds; Organic carbonic acids and derivatives; Ureas; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Diazines; Acetals; Carbonyl compounds; Ureides; N-acyl ureas; Hydropyrimidines; Hydropyrimidine carboxylic acids and derivatives; Benzenoids; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Vinylogous amides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 289.119 401 6.690 731125547458845635 731117687953827794 3481 +1 C13H21O5P [M + Na]+ C13H21NaO5P+ Fatty acids 0.141 Monoterpenoids 0.029 Cinnamic acids and derivatives 0.010 Organic acids and derivatives 0.958 Organic phosphonic acids and derivatives 0.965 Phosphonic acid diesters 0.966 Dialkyl alkylphosphonates 0.838 Dialkyl alkylphosphonates 0.838 Organic compounds; Organic acids and derivatives; Organooxygen compounds; Organophosphorus compounds; Organic phosphonic acids and derivatives; Phosphonic acid esters; Carboxylic acid esters; Benzene and substituted derivatives; Benzenoids; Phosphonic acid diesters; Organic oxides; Hydrocarbon derivatives; Dialkyl alkylphosphonates; Organopnictogen compounds; Organic oxygen compounds; Chemical entities 311.101 401 6.690 731125581541760193 731117687995770838 3482 +1 C39H47N3O9 [M + Na]+ C39H47N3NaO9+ Polyketides 0.537 Macrolides 0.869 Polyene macrolides 0.262 Benzenoids 0.858 Phenols 0.647 1-hydroxy-2-unsubstituted benzenoids 0.513 1-hydroxy-2-unsubstituted benzenoids 0.513 Organic compounds; Organoheterocyclic compounds; Lactones; Ketones; Alcohols and polyols; Phenols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 724.318 402 6.693 731125552131300330 731117688071268314 3483 +1 C12H8O3 [M + H]+ C12H9O3+ Shikimates and Phenylpropanoids 0.720 Styrylpyrones 0.103 Kavalactones and derivatives 0.105 Organoheterocyclic compounds 0.991 Benzodioxoles 0.961 Benzodioxoles 0.961 Organic compounds; Organoheterocyclic compounds; Aldehydes; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 201.055 402 6.694 731125556505959424 731117688109017054 3485 +1 C13H25N7O4 [M + H]+ C13H26N7O4+ Amino acids and Peptides 0.832 Phenylpropanoids (C6-C3) 0.908 Cinnamic acid amides 0.802 Phenylpropanoids and polyketides 0.861 Cinnamic acids and derivatives 0.854 Hydroxycinnamic acids and derivatives 0.708 Hydroxycinnamic acids and derivatives 0.708 Organic compounds; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Guanidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Carboximidamides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 344.204 402 6.698 731126298092467667 731117688150960098 3486 +1 C19H32N2O [M + H]+ C19H33N2O+ Alkaloids 0.709 Diterpenoids 0.205 Piperidine alkaloids 0.053 Lipids and lipid-like molecules 0.552 Lipids and lipid-like molecules 0.552 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Acetamides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 305.260 402 6.702 731126298809693657 731117688188708838 3487 +1 C30H36N2O11 [M + H]+ C30H37N2O11+ Carbohydrates 0.432 Coumarins 0.231 Depsides and depsidones 0.203 Organic acids and derivatives 0.993 Carboxylic acids and derivatives 0.963 Amino acids, peptides, and analogues 0.621 Amino acids and derivatives 0.618 N-acyl-alpha amino acids and derivatives 0.577 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Phenols; Benzoic acids and derivatives; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acid esters; Benzenediols; Monosaccharides; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Vinylogous acids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 601.241 402 6.703 731125583773129932 731117688230651882 3488 +1 C22H36O11 [M + H]+ C22H37O11+ Terpenoids 0.872 Monoterpenoids 0.610 Secoiridoid monoterpenoids 0.502 Lipids and lipid-like molecules 0.888 Prenol lipids 0.755 Terpene glycosides 0.601 Terpene glycosides 0.601 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Disaccharides; Monoterpenoids; Monocyclic monoterpenoids; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 477.234 402 6.707 731125561321020438 731117688268400622 3489 +1 C22H36O11 [M + H3N + H]+ C22H40NO11+ Terpenoids 0.754 Monoterpenoids 0.522 Fatty acyl glycosides of mono- and disaccharides 0.323 Lipids and lipid-like molecules 0.958 Saccharolipids 0.758 Saccharolipids 0.758 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Carboxylic acid derivatives; Carboxylic acid esters; Disaccharides; Monoterpenoids; Monocyclic monoterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 494.260 402 6.707 731125569516690510 731117688306149362 3490 +1 C22H36O11 [M + Na]+ C22H36NaO11+ Fatty acids 0.658 Fatty acyl glycosides 0.935 Fatty acyl glycosides of mono- and disaccharides 0.688 Lipids and lipid-like molecules 0.998 Saccharolipids 0.992 Saccharolipids 0.992 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Short-chain hydroxy acids and derivatives; Organooxygen compounds; Fatty acid esters; Branched fatty acids; Hydroxy fatty acids; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Heterocyclic fatty acids; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Methyl-branched fatty acids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 499.215 402 6.707 731125570020007005 731117688343898102 3491 +1 C12H12O4 [M + H]+ C12H13O4+ Shikimates and Phenylpropanoids 0.888 Phenylpropanoids (C6-C3) 0.655 Cinnamic acids and derivatives 0.411 Benzenoids 0.998 Phenol ethers 0.977 Anisoles 0.974 Anisoles 0.974 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Monocarboxylic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 221.081 403 6.712 731125583827655895 731117688503281666 3495 +1 C37H38N2O10 [M + H]+ C37H39N2O10+ Polyketides 0.517 Tyrosine alkaloids 0.387 Anthraquinones and anthrones 0.134 Lignans, neolignans and related compounds 0.665 Aryltetralin lignans 0.863 Aryltetralin lignans 0.863 Organic compounds; Naphthalenes; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Lignans, neolignans and related compounds; Secondary carboxylic acid amides; Carbonyl compounds; Naphthalenecarboxylic acids and derivatives; Benzene and substituted derivatives; Phenol ethers; Naphthols and derivatives; Benzenoids; Aryltetralin lignans; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 671.261 403 6.714 731125667407552090 731117688541030406 3496 +1 C21H30O8 [M + H3N + H]+ C21H34NO8+ Terpenoids 0.968 Sesquiterpenoids 0.809 Guaiane sesquiterpenoids 0.338 Lipids and lipid-like molecules 0.889 Prenol lipids 0.836 Terpene lactones 0.765 Sesquiterpene lactones 0.778 Germacranolides and derivatives 0.533 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Lactones; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Gamma butyrolactones; Terpene lactones; Hexoses; Monosaccharides; Sesquiterpene lactones; Sesquiterpenoids; Acetals; Secondary alcohols; Germacranolides and derivatives; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 428.229 403 6.714 731125590614039829 731117688582973450 3497 +3 C23H28O8 [M + H]+ C23H29O8+ Shikimates and Phenylpropanoids 0.818 Lignans 0.921 Furanoid lignans 0.107 Benzenoids 0.991 Benzene and substituted derivatives 0.952 Benzoic acids and derivatives 0.630 Benzoic acid esters 0.549 Benzoic acid esters 0.549 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Benzoic acid esters; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 433.184 403 6.715 731125577641057442 731117688620722190 3498 +1 C22H28N4O9 [M + K]+ C22H28KN4O9+ Alkaloids 0.605 Tryptophan alkaloids 0.474 Aminoglycosides 0.104 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.990 Amino acids, peptides, and analogues 0.602 Amino acids and derivatives 0.602 Amino acids and derivatives 0.602 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 531.151 403 6.715 731125662768651816 731117688738162714 3501 +1 C22H36O11 [M - H2O + H]+ C22H35O10+ Terpenoids 0.674 Monoterpenoids 0.604 Secoiridoid monoterpenoids 0.339 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.995 Disaccharides 0.764 Disaccharides 0.764 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 459.223 403 6.715 731126302429378064 731117688658470930 3499 +1 C23H37NO8 [M + H]+ C23H38NO8+ Fatty acids 0.430 Linear polyketides 0.153 Open-chain polyketides 0.157 Lipids and lipid-like molecules 0.893 Fatty Acyls 0.860 Fatty amides 0.589 N-acyl amines 0.532 N-acyl amines 0.532 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Carboxylic acid esters; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 456.260 403 6.715 731125665897602639 731117688775911454 3502 +1 C15H20O3 [M + H]+ C15H21O3+ Terpenoids 0.996 Sesquiterpenoids 0.994 Eudesmane sesquiterpenoids 0.432 Lipids and lipid-like molecules 0.912 Prenol lipids 0.923 Terpene lactones 0.813 Sesquiterpene lactones 0.825 Eudesmanolides, secoeudesmanolides, and derivatives 0.606 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Alcohols and polyols; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Gamma butyrolactones; Terpene lactones; Sesquiterpene lactones; Sesquiterpenoids; Naphthofurans; Eudesmanolides, secoeudesmanolides, and derivatives; Carbonyl compounds; Tetrahydrofurans; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 249.149 403 6.715 731125978067069422 731117688817854498 3503 +1 C21H39NO10 [M + H]+ C21H40NO10+ Amino acids and Peptides 0.976 Amino acid glycosides 0.995 Cyanogenic glycosides 0.998 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.987 Glycosyl compounds 0.960 Cyanogenic glycosides 0.773 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 466.265 403 6.717 731125673115999888 731117688855603238 3504 +1 C24H43NO11 [M + H]+ C24H44NO11+ Amino acids and Peptides 0.843 Amino acid glycosides 0.895 Cyanogenic glycosides 0.936 Lipids and lipid-like molecules 0.911 Saccharolipids 0.550 Saccharolipids 0.550 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty acid esters; Hydroxy fatty acids; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 522.291 403 6.718 731125583953485025 731117688897546282 3505 +1 C18H23NO7 [M + Na]+ C18H23NNaO7+ Alkaloids 0.526 Phenylpropanoids (C6-C3) 0.932 Cinnamic acid amides 0.681 Phenylpropanoids and polyketides 0.939 Cinnamic acids and derivatives 0.956 Hydroxycinnamic acids and derivatives 0.764 Hydroxycinnamic acids and derivatives 0.764 Organic compounds; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid esters; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 388.137 403 6.722 731125585052392691 731117688935295022 3506 +1 C16H21NO5 [M + H]+ C16H22NO5+ Shikimates and Phenylpropanoids 0.676 Coumarins 0.829 Simple coumarins 0.623 Organoheterocyclic compounds 0.994 Benzopyrans 0.662 Benzopyrans 0.662 Organic compounds; Organoheterocyclic compounds; Lactones; Benzopyrans; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 308.150 403 6.723 731125586293906697 731117688973043762 3507 +1 C38H42N2O7 [M + Na]+ C38H42N2NaO7+ Alkaloids 0.435 Pseudoalkaloids (transamidation) 0.489 Cytochalasan alkaloids 0.225 Organic acids and derivatives 0.996 Carboxylic acids and derivatives 0.991 Amino acids, peptides, and analogues 0.613 Amino acids and derivatives 0.614 Amino acids and derivatives 0.614 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alcohols and polyols; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Benzoic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 661.288 403 6.723 731125648835173861 731117689014986806 3508 +1 C18H23NO7 [M + H]+ C18H24NO7+ Amino acids and Peptides 0.358 Phenylpropanoids (C6-C3) 0.899 Cinnamic acid amides 0.273 Phenylpropanoids and polyketides 0.968 Cinnamic acids and derivatives 0.987 Hydroxycinnamic acids and derivatives 0.962 Coumaric acids and derivatives 0.642 Coumaric acids and derivatives 0.642 Organic compounds; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 366.155 404 6.725 731125586197437694 731117689052735546 3509 +1 C23H26O6 [M + H]+ C23H27O6+ Shikimates and Phenylpropanoids 0.998 Lignans 0.996 Furofuranoid lignans 0.927 Lignans, neolignans and related compounds 0.900 Furanoid lignans 0.981 Furofuran lignans 0.919 Furofuran lignans 0.919 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Furofurans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 399.181 404 6.728 731125610755087690 731117689090484286 3510 +1 C25H37NO8 [M + H]+ C25H38NO8+ Shikimates and Phenylpropanoids 0.880 Lignans 0.960 Furofuranoid lignans 0.239 Lignans, neolignans and related compounds 0.603 Furanoid lignans 0.687 Furanoid lignans 0.687 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 480.260 404 6.728 731125630858386850 731117689165981766 3512 +1 C29H31NO7 [M + H]+ C29H32NO7+ Alkaloids 0.482 Tyrosine alkaloids 0.307 Isoquinoline alkaloids 0.471 Benzenoids 0.995 Phenol ethers 0.862 Anisoles 0.535 Anisoles 0.535 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 506.218 404 6.728 731126794454797156 731117689207924810 3513 +1 C23H30O8 [M - H2O + H]+ C23H29O7+ Shikimates and Phenylpropanoids 0.998 Lignans 0.999 Furofuranoid lignans 0.960 Lignans, neolignans and related compounds 0.936 Furanoid lignans 0.989 Furofuran lignans 0.966 Furofuran lignans 0.966 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Furofurans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 417.191 404 6.729 731125683127803602 731117689245673550 3514 +1 C23H30O8 [M + H3N + H]+ C23H34NO8+ Shikimates and Phenylpropanoids 0.998 Lignans 0.999 Furofuranoid lignans 0.959 Lignans, neolignans and related compounds 0.949 Furanoid lignans 0.988 Furofuran lignans 0.963 Furofuran lignans 0.963 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Furofurans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 452.228 404 6.729 731125733929214039 731117689287616594 3515 +1 C29H34N2O10 [M + H]+ C29H35N2O10+ Polyketides 0.731 Aromatic polyketides 0.656 Depsides and depsidones 0.707 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.977 Amino acids, peptides, and analogues 0.835 Amino acids and derivatives 0.833 N-acyl-alpha amino acids and derivatives 0.560 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ketones; Alcohols and polyols; Phenols; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Salicylic acid and derivatives; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acid esters; Hydroxybenzoic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Methyl esters; Vinylogous acids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 571.230 404 6.732 731125719609860081 731117689329559638 3516 +1 C15H19NO4 [M + H]+ C15H20NO4+ Shikimates and Phenylpropanoids 0.538 Phenylpropanoids (C6-C3) 0.287 Cinnamic acid amides 0.157 Benzenoids 0.998 Phenol ethers 0.968 Anisoles 0.951 Anisoles 0.951 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; N-alkylpyrrolidines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 278.139 404 6.733 731125607995235647 731117689371502682 3517 +1 C12H18O9 [M + H]+ C12H19O9+ Carbohydrates 0.828 Saccharides 0.889 Disaccharides 0.513 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.988 Monosaccharides 0.841 Hexoses 0.659 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Monocarboxylic acids and derivatives; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 307.103 404 6.737 731125615251381615 731117689451194466 3519 +1 C24H31N5O8 [M + H]+ C24H32N5O8+ Carbohydrates 0.786 Nucleosides 0.620 Purine nucleosides 0.512 Organic oxygen compounds 1.000 Organooxygen compounds 0.998 Carbohydrates and carbohydrate conjugates 0.928 Glycosyl compounds 0.869 Glycosylamines 0.732 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Imidazoles; Alcohols and polyols; Purines and purine derivatives; Ethers; Organic acids and derivatives; Organonitrogen compounds; Nucleosides, nucleotides, and analogues; Organooxygen compounds; Azoles; Diazines; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; Glycosylamines; Benzene and substituted derivatives; Polyols; Substituted imidazoles; N-substituted imidazoles; Benzenoids; 1,2-diols; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 518.224 404 6.737 731125996186462853 731117689413445726 3518 +1 C23H32O12 [M + Na]+ C23H32NaO12+ Shikimates and Phenylpropanoids 0.847 Coumarins 0.255 Simple coumarins 0.208 Lipids and lipid-like molecules 0.995 Saccharolipids 0.997 Saccharolipids 0.997 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 523.179 404 6.737 731125612160179556 731117689488943206 3520 +2 C11H18N4O3 [M + Na]+ C11H18N4NaO3+ Amino acids and Peptides 0.948 Small peptides 0.971 Dipeptides 0.793 Organic acids and derivatives 0.977 Carboxylic acids and derivatives 0.925 Amino acids, peptides, and analogues 0.738 Amino acids and derivatives 0.732 Histidine and derivatives 0.572 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Imidazoles; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Substituted imidazoles; N-substituted imidazoles; Amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Histidine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 277.127 404 6.740 731125615788252539 731117689526691946 3521 +1 C19H30O10 [M + Na]+ C19H30NaO10+ Terpenoids 0.611 Fatty acyl glycosides 0.670 Fatty acyl glycosides of mono- and disaccharides 0.539 Lipids and lipid-like molecules 0.955 Saccharolipids 0.839 Saccharolipids 0.839 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Monoterpenoids; Monocyclic monoterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 441.174 404 6.740 731125651091709424 731117689568634990 3522 +1 C15H17NO4 [M + H]+ C15H18NO4+ Amino acids and Peptides 0.755 Phenylpropanoids (C6-C3) 0.961 Cinnamic acid amides 0.861 Phenylpropanoids and polyketides 0.973 Cinnamic acids and derivatives 0.981 Cinnamic acid esters 0.627 Cinnamic acid esters 0.627 Organic compounds; Styrenes; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 276.124 404 6.740 731125997830630062 731117689606383730 3523 +1 C20H23NO6 [M + H]+ C20H24NO6+ Amino acids and Peptides 0.890 Phenylpropanoids (C6-C3) 0.979 Cinnamic acid amides 0.889 Phenylpropanoids and polyketides 0.984 Cinnamic acids and derivatives 0.992 Hydroxycinnamic acids and derivatives 0.900 Coumaric acids and derivatives 0.573 Coumaric acids and derivatives 0.573 Organic compounds; Styrenes; Coumaric acids and derivatives; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 374.161 405 6.745 731125670247095920 731117689648326774 3524 +1 C19H30O10 [M + H]+ C19H31O10+ Terpenoids 0.715 Monoterpenoids 0.909 Pinane monoterpenoids 0.325 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.990 Disaccharides 0.884 Disaccharides 0.884 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organooxygen compounds; Disaccharides; Monoterpenoids; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 419.192 405 6.750 731125619445685637 731117689686075514 3525 +1 C21H33NO10 [M + H]+ C21H34NO10+ Amino acids and Peptides 0.434 Linear polyketides 0.440 Open-chain polyketides 0.332 Organic oxygen compounds 0.999 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.743 Glycosyl compounds 0.524 Glycosyl compounds 0.524 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monosaccharides; Acetals; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Oxanes; Glycosyl compounds; Polyols; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 460.219 405 6.751 731125673229246108 731117689723824254 3526 +1 C38H40O18 [M + H]+ C38H41O18+ Shikimates and Phenylpropanoids 0.825 Flavonoids 0.817 Flavones 0.672 Phenylpropanoids and polyketides 0.992 Cinnamic acids and derivatives 0.992 Hydroxycinnamic acids and derivatives 0.982 Coumaric acids and derivatives 0.981 Coumaric acids and derivatives 0.981 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 785.230 406 6.759 731125635665059268 731117689765767298 3527 +1 C16H19NO4 [M + H]+ C16H20NO4+ Amino acids and Peptides 0.454 Phenylpropanoids (C6-C3) 0.872 Cinnamic acid amides 0.850 Phenylpropanoids and polyketides 0.958 Cinnamic acids and derivatives 0.931 Cinnamic acids and derivatives 0.931 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 290.139 406 6.759 731125658242997777 731117689807710342 3528 +1 C20H29NO11 [M + H]+ C20H30NO11+ Amino acids and Peptides 0.998 Amino acid glycosides 1.000 Cyanogenic glycosides 1.000 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.992 Glycosyl compounds 0.968 Cyanogenic glycosides 0.949 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Cyanogenic glycosides; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 460.182 406 6.761 731125628979338640 731117689849653386 3529 +1 C20H26O11 [M + Na]+ C20H26NaO11+ Shikimates and Phenylpropanoids 0.980 Isoflavonoids 0.488 Pterocarpan 0.631 Phenylpropanoids and polyketides 0.497 Isoflavonoids 0.497 Isoflavans 0.690 Isoflavanols 0.780 Isoflavanols 0.780 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alkyl aryl ethers; Alcohols and polyols; 1,3-dicarbonyl compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Benzofurans; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Pterocarpans; Isoflavans; Acetals; Secondary alcohols; Tertiary alcohols; Isoflavanols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Phenol ethers; Benzenoids; Furanoisoflavonoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Coumarans; Organic oxygen compounds; Chemical entities 465.137 406 6.764 731125653578931707 731117689925150862 3530 +2 C31H46N6O10 [M + K]+ C31H46KN6O10+ Amino acids and Peptides 0.878 Oligopeptides 0.986 Cyclic peptides 0.568 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.996 Amino acids, peptides, and analogues 0.956 Peptides 0.510 Peptides 0.510 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Macrolactams; Alcohols and polyols; Lactams; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 701.292 406 6.772 731125633081367983 731117689975482514 3532 +1 C28H30O16 [M + H]+ C28H31O16+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.977 Flavonols 0.928 Phenylpropanoids and polyketides 0.983 Flavonoids 0.980 Flavonoid glycosides 0.980 Flavonoid O-glycosides 0.983 Flavonoid-3-O-glycosides 0.908 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Pyrans; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Flavonoids; Dicarboxylic acids and derivatives; Pyranones and derivatives; Carboxylic acid derivatives; Flavonoid glycosides; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; O-methylated flavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 1-benzopyrans; Flavonoid-3-O-glycosides; Vinylogous acids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 623.162 407 6.776 731125658406575644 731117690013231254 3533 +1 C19H21NO5 [M + H]+ C19H22NO5+ Amino acids and Peptides 0.943 Phenylpropanoids (C6-C3) 0.988 Cinnamic acid amides 0.996 Phenylpropanoids and polyketides 0.978 Cinnamic acids and derivatives 0.979 Hydroxycinnamic acids and derivatives 0.865 Hydroxycinnamic acids and derivatives 0.865 Organic compounds; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 344.150 407 6.778 731125634029280697 731117690059368602 3534 +1 C31H28O13 [M + H]+ C31H29O13+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.994 Flavones 0.998 Phenylpropanoids and polyketides 1.000 Flavonoids 0.979 Flavonoid glycosides 0.979 Flavonoid C-glycosides 0.964 Flavonoid C-glycosides 0.964 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Pyrans; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Chromones; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Flavonoids; Cinnamic acids and derivatives; Pyranones and derivatives; Carboxylic acid derivatives; Flavonoid glycosides; Monocarboxylic acids and derivatives; Dialkyl ethers; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Monosaccharides; Flavones; Secondary alcohols; Flavonoid C-glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; C-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; O-methylated flavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Vinylogous acids; Fatty Acyls; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 609.162 407 6.778 731126545468326237 731117690105505950 3535 +1 C19H21NO5 [M + Na]+ C19H21NNaO5+ Alkaloids 0.561 Phenylpropanoids (C6-C3) 0.171 Cinnamic acid amides 0.384 Benzenoids 0.971 Benzene and substituted derivatives 0.862 Benzoic acids and derivatives 0.686 Benzoic acids and derivatives 0.686 Organic compounds; Phenols; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 366.132 407 6.778 731125671018847867 731117690143254690 3536 +1 C22H33NO12 [M + H]+ C22H34NO12+ Amino acids and Peptides 0.991 Amino acid glycosides 0.998 Cyanogenic glycosides 0.999 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.991 Glycosyl compounds 0.977 Cyanogenic glycosides 0.876 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Cyanogenic glycosides; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 504.208 407 6.780 731125688051916553 731117690218752170 3538 +1 C13H15NO2 [M + H]+ C13H16NO2+ Amino acids and Peptides 0.803 Phenylpropanoids (C6-C3) 0.985 Cinnamic acid amides 0.923 Phenylpropanoids and polyketides 0.993 Cinnamic acids and derivatives 0.995 Cinnamic acid amides 0.534 Cinnamic acid amides 0.534 Organic compounds; Organoheterocyclic compounds; Styrenes; Oxazinanes; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Morpholines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Dialkyl ethers; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 218.118 407 6.781 731125672017092230 731117690256500910 3539 +1 C20H33NO11 [M + H]+ C20H34NO11+ Amino acids and Peptides 0.981 Amino acid glycosides 0.999 Cyanogenic glycosides 0.999 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.990 Glycosyl compounds 0.907 Cyanogenic glycosides 0.850 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Carboxylic acid derivatives; Carboxylic acid esters; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 464.213 407 6.781 731128264071820446 731117690294249650 3540 +1 C14H17NO5 [M + H]+ C14H18NO5+ Alkaloids 0.978 Lysine alkaloids 0.167 Piperidine alkaloids 0.180 Organoheterocyclic compounds 0.903 Piperidines 0.928 N-acylpiperidines 0.930 N-benzoylpiperidines 0.615 N-benzoylpiperidines 0.615 Organic compounds; Organoheterocyclic compounds; Phenols; Benzoic acids and derivatives; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Salicylic acid and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hydroxybenzoic acid derivatives; Benzenediols; Benzoic acid esters; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-benzoylpiperidines; Methyl esters; Vinylogous acids; Organic oxides; 1-benzoylpiperidines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 280.119 407 6.781 731125721308553222 731117690331998390 3541 +1 C31H37NO13 [M + H]+ C31H38NO13+ Terpenoids 0.133 Tyrosine alkaloids 0.461 Terpenoid tetrahydroisoquinoline alkaloids 0.544 Organic oxygen compounds 0.999 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.834 Glycosyl compounds 0.479 O-glycosyl compounds 0.545 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Lactones; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; O-glycosyl compounds; Benzenoids; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 632.235 407 6.783 731125734126346345 731117690369747130 3542 +1 C16H11NO4 [M + H]+ C16H12NO4+ Alkaloids 0.883 Anthranilic acid alkaloids 0.767 Acridone alkaloids 0.559 Benzenoids 0.996 Phenol ethers 0.595 Anisoles 0.670 Anisoles 0.670 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 282.077 407 6.784 731125663183887934 731117690407495870 3543 +1 C22H39NO11 [M + H]+ C22H40NO11+ Amino acids and Peptides 0.939 Amino acid glycosides 0.976 Cyanogenic glycosides 0.986 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.994 Glycosyl compounds 0.967 Cyanogenic glycosides 0.615 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Monocarboxylic acids and derivatives; Carboxylic acids; Disaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 494.260 407 6.792 731125691117952810 731117690445244610 3544 +1 C15H17NO4S [M + H]+ C15H18NO4S+ Shikimates and Phenylpropanoids 0.329 Coumarins 0.640 Simple coumarins 0.243 Benzenoids 0.998 Naphthalenes 0.698 Naphthalene sulfonic acids and derivatives 0.506 Naphthalene sulfonamides 0.578 Naphthalene sulfonamides 0.578 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Naphthalenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organosulfonic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Sulfonyls; Organosulfonamides; Acetals; Benzenoids; Aminosulfonyl compounds; Naphthalene sulfonamides; Naphthalene sulfonic acids and derivatives; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 308.096 408 6.793 731125736575819914 731117690482993350 3545 +1 C15H25N5O4 [M + Na]+ C15H25N5NaO4+ Amino acids and Peptides 1.000 Small peptides 0.999 Dipeptides 0.698 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 1.000 Peptides 0.998 Oligopeptides 0.931 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrroles; Phenols; Tryptamines and derivatives; Phenethylamines; Amphetamines and derivatives; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Guanidines; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Indolyl carboxylic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Substituted pyrroles; Benzene and substituted derivatives; Alpha amino acid amides; N-acyl-alpha amino acids; Benzenoids; Amines; Primary amines; Indoles; Carboximidamides; Organic 1,3-dipolar compounds; Propargyl-type 1,3-dipolar organic compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Amino acids; 3-alkylindoles; Tyrosine and derivatives; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Oligopeptides; Chemical entities 362.179 408 6.794 731125677809426102 731117690520742090 3546 +3 C35H52N6O8 [M + K]+ C35H52KN6O8+ Amino acids and Peptides 0.999 Oligopeptides 0.999 Cyclic peptides 0.863 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.998 Peptides 0.964 Oligopeptides 0.916 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Macrolactams; Pyrroles; Phenols; Lactams; Tryptamines and derivatives; Phenethylamines; Amphetamines and derivatives; Indoles and derivatives; Pyrrolidines; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Substituted pyrroles; Benzene and substituted derivatives; Alpha amino acid amides; Benzenoids; Indoles; N-acylpyrrolidines; Fatty Acyls; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; 3-alkylindoles; Tyrosine and derivatives; Phenylalanine and derivatives; Proline and derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Oligopeptides; Chemical entities 723.351 408 6.794 731125705240174469 731117690562685134 3547 +1 C14H19NO4 [M + H]+ C14H20NO4+ Alkaloids 0.698 Coumarins 0.539 Simple coumarins 0.243 Benzenoids 0.989 Phenol ethers 0.789 Anisoles 0.769 Anisoles 0.769 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Phenol ethers; Benzenoids; Amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 266.139 408 6.796 731125682569961159 731117690600433874 3548 +1 C27H35NO13 [M + H]+ C27H36NO13+ Shikimates and Phenylpropanoids 0.717 Coumarins 0.440 Simple coumarins 0.251 Lipids and lipid-like molecules 0.912 Saccharolipids 0.976 Saccharolipids 0.976 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 582.219 408 6.796 731125703147216737 731117690638182614 3549 +1 C18H16O5 [M + H]+ C18H17O5+ Shikimates and Phenylpropanoids 0.987 Lignans 0.561 Pterocarpan 0.354 Benzenoids 0.989 Phenols 0.807 Benzenediols 0.688 Catechols 0.582 Catechols 0.582 Organic compounds; Organoheterocyclic compounds; Phenols; Catechols; Ethers; Organooxygen compounds; Benzenediols; Benzene and substituted derivatives; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 313.108 408 6.797 731125685996707571 731117690680125658 3550 +1 C20H22O5 [M + H]+ C20H23O5+ Shikimates and Phenylpropanoids 1.000 Lignans 0.997 Dibenzylbutane lignans 0.899 Lignans, neolignans and related compounds 0.932 Dibenzylbutane lignans 0.785 Dibenzylbutane lignans 0.785 Organic compounds; Alkyl aryl ethers; Phenols; Catechols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Benzenediols; Lignans, neolignans and related compounds; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 343.154 408 6.797 731125718628392934 731117690717874398 3551 +1 C18H16O4 [M + H]+ C18H17O4+ Shikimates and Phenylpropanoids 0.995 Lignans 0.853 Neolignans 0.173 Benzenoids 1.000 Phenols 0.984 Benzenediols 0.962 Catechols 0.955 Catechols 0.955 Organic compounds; Organoheterocyclic compounds; Phenols; Catechols; Organooxygen compounds; Benzenediols; Benzene and substituted derivatives; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 297.113 408 6.798 731125712253050803 731117690755623138 3552 +1 C17H29NO [M + H]+ C17H30NO+ Terpenoids 0.649 Pseudoalkaloids (transamidation) 0.635 Terpenoid alkaloids 0.386 Organic oxygen compounds 0.997 Organooxygen compounds 0.993 Alcohols and polyols 0.640 Cyclic alcohols and derivatives 0.687 Cyclic alcohols and derivatives 0.687 Organic compounds; Alcohols and polyols; Organonitrogen compounds; Organooxygen compounds; Monoalkylamines; Cyclic alcohols and derivatives; Amines; Primary amines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 264.232 408 6.801 731125706007732110 731117690801760486 3553 +1 C15H19NO4 [M + Na]+ C15H19NNaO4+ Alkaloids 0.984 Lysine alkaloids 0.707 Piperidine alkaloids 0.232 Alkaloids and derivatives 0.462 Amaryllidaceae alkaloids 0.265 Lycorine-type amaryllidaceae alkaloids 0.549 Lycorine-type amaryllidaceae alkaloids 0.549 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Acetals; Carbonyl compounds; Benzenoids; Amines; Organic oxides; Lycorine-type amaryllidaceae alkaloids; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 300.121 408 6.805 731125677092200103 731117690839509226 3554 +1 C14H17NO2 [M + H]+ C14H18NO2+ Alkaloids 0.569 Lysine alkaloids 0.440 Piperidine alkaloids 0.459 Organoheterocyclic compounds 0.838 Piperidines 0.815 Piperidinones 0.818 Piperidinones 0.818 Organic compounds; Organoheterocyclic compounds; Ketones; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Piperidinones; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cyclic ketones; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 232.134 409 6.808 731125677352246962 731117690919201010 3556 +1 C16H24N2O2 [M + H]+ C16H25N2O2+ Alkaloids 0.735 Ornithine alkaloids 0.224 Piperidine alkaloids 0.043 Organic acids and derivatives 0.846 Carboxylic acids and derivatives 0.816 Amino acids, peptides, and analogues 0.567 Amino acids and derivatives 0.565 Amino acids and derivatives 0.565 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Oxazinanes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Morpholines; Carboxylic acid amides; Carboxylic acid derivatives; Dialkyl ethers; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 277.192 409 6.810 731125714299871183 731117690994698490 3558 +1 C18H14O4 [M + H]+ C18H15O4+ Shikimates and Phenylpropanoids 0.803 Naphthalenes 0.215 Pterocarpan 0.086 Benzenoids 0.998 Phenols 0.932 Benzenediols 0.677 Catechols 0.528 Catechols 0.528 Organic compounds; Phenols; Catechols; Organooxygen compounds; Benzenediols; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 295.097 409 6.817 731125730875760704 731117691032447230 3559 +1 C38H40N2O10 [M + H]+ C38H41N2O10+ Alkaloids 0.316 Lignans 0.466 Arylnaphthalene and aryltetralin lignans 0.144 Lignans, neolignans and related compounds 0.846 Aryltetralin lignans 0.989 Aryltetralin lignans 0.989 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Lignans, neolignans and related compounds; Secondary carboxylic acid amides; Carbonyl compounds; Naphthalenecarboxylic acids and derivatives; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryltetralin lignans; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 685.277 409 6.820 731125693689061173 731117691070195970 3560 +1 C14H17NO4 [M + H]+ C14H18NO4+ Alkaloids 0.753 Lysine alkaloids 0.194 Piperidine alkaloids 0.387 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbonyl compounds 0.930 Ketones 0.627 Alkyl-phenylketones 0.646 Organic compounds; Ketones; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl ketones; Aryl alkyl ketones; Organic oxides; Hydrocarbon derivatives; Phenylketones; Alkyl-phenylketones; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 264.123 409 6.820 731125687703789310 731117691107944710 3561 +1 C18H28N2O5 [M + H]+ C18H29N2O5+ Amino acids and Peptides 0.945 Small peptides 0.972 Dipeptides 0.948 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.995 Amino acids and derivatives 0.995 N-acyl-alpha amino acids 0.945 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Alpha amino acid esters; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Carboxylic acid esters; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Benzene and substituted derivatives; N-acyl-alpha amino acids; Pyrrolidine carboxylic acids; Benzenoids; Amines; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Amino acids; Proline and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 353.208 409 6.822 731125694917992256 731117691145693450 3562 +1 C14H17NO4 [M + Na]+ C14H17NNaO4+ Alkaloids 0.924 Lysine alkaloids 0.476 Piperidine alkaloids 0.342 Organoheterocyclic compounds 0.756 Benzodioxoles 0.836 Benzodioxoles 0.836 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 286.106 409 6.824 731125698525093708 731117691187636494 3563 +2 C33H44N4O10 [M + Na]+ C33H44N4NaO10+ Amino acids and Peptides 0.515 Oligopeptides 0.850 Depsipeptides 0.296 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.984 Amino acids, peptides, and analogues 0.815 Amino acids and derivatives 0.800 Alpha amino acids and derivatives 0.666 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Macrolactams; Alcohols and polyols; Lactams; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 679.299 410 6.827 731125799079338664 731117691225385234 3564 +1 C16H21NO5 [M + H]+ C16H22NO5+ Alkaloids 0.854 Ornithine alkaloids 0.734 Pyrrolidine alkaloids 0.918 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.995 Amino acids, peptides, and analogues 0.772 Amino acids and derivatives 0.772 Proline and derivatives 0.516 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carboxylic acid esters; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Benzene and substituted derivatives; Phenol ethers; Pyrrolidine carboxylic acids; Benzenoids; N-acylpyrrolidines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Proline and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 308.150 410 6.829 731125688429403924 731117691267328278 3565 +1 C16H21NO5 [M + Na]+ C16H21NNaO5+ Alkaloids 0.988 Ornithine alkaloids 0.455 Pyrrolidine alkaloids 0.156 Organic acids and derivatives 0.858 Carboxylic acids and derivatives 0.880 Amino acids, peptides, and analogues 0.595 Amino acids and derivatives 0.594 Amino acids and derivatives 0.594 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Acetals; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 330.132 410 6.830 731125709509975965 731117691305077018 3566 +1 C15H19NO4 [M + H]+ C15H20NO4+ Alkaloids 0.523 Lysine alkaloids 0.417 Piperidine alkaloids 0.178 Benzenoids 0.990 Phenol ethers 0.747 Anisoles 0.711 Anisoles 0.711 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 278.139 410 6.831 731125711397412776 731117691347020062 3567 +1 C14H15NO4 [M + H]+ C14H16NO4+ Alkaloids 0.467 Ornithine alkaloids 0.235 Pyrrolidine alkaloids 0.531 Benzenoids 0.992 Phenol ethers 0.579 Phenol ethers 0.579 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Lactams; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 262.108 410 6.833 731125721535045650 731117691388963106 3568 +1 C20H35NO11 [M + H]+ C20H36NO11+ Amino acids and Peptides 0.982 Amino acid glycosides 0.995 Cyanogenic glycosides 0.997 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.998 Glycosyl compounds 0.974 Cyanogenic glycosides 0.885 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Monocarboxylic acids and derivatives; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Fatty Acyls; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 466.229 410 6.837 731125699384926038 731117691527375142 3569 +1 C29H34N2O10 [M + H]+ C29H35N2O10+ Polyketides 0.741 Aromatic polyketides 0.781 Depsides and depsidones 0.863 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.983 Amino acids, peptides, and analogues 0.664 Amino acids and derivatives 0.663 Alpha amino acids and derivatives 0.533 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ketones; Phenols; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Salicylic acid and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hydroxybenzoic acid derivatives; Benzenediols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Methyl esters; Vinylogous acids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 571.230 410 6.838 731125812719215503 731117691569318186 3570 +4 C15H17NO4 [M + Na]+ C15H17NNaO4+ Alkaloids 0.489 Tyrosine alkaloids 0.100 Piperidine alkaloids 0.038 Benzenoids 0.870 Benzene and substituted derivatives 0.524 Benzene and substituted derivatives 0.524 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 298.106 410 6.839 731125729370005559 731117691607066926 3571 +1 C19H32N2O [M + H]+ C19H33N2O+ Alkaloids 0.951 Lysine alkaloids 0.921 Quinolizidine alkaloids 0.861 Alkaloids and derivatives 0.526 Alkaloids and derivatives 0.526 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 305.259 410 6.841 731125713133854654 731117691649009970 3572 +1 C30H36N2O11 [M + H]+ C30H37N2O11+ Polyketides 0.591 Polycyclic aromatic polyketides 0.576 Tetracyclines 0.348 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.948 Amino acids, peptides, and analogues 0.591 Amino acids and derivatives 0.590 Alpha amino acids and derivatives 0.581 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Naphthalenes; Alpha amino acids and derivatives; Ketones; Alcohols and polyols; Phenols; Benzoic acids and derivatives; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Methyl esters; Aryl ketones; Vinylogous acids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 601.240 410 6.841 731125734398976116 731117691695147318 3573 +1 C19H24O10 [M + Na]+ C19H24NaO10+ Shikimates and Phenylpropanoids 0.940 Phenylpropanoids (C6-C3) 0.326 Cinnamic acids and derivatives 0.306 Lipids and lipid-like molecules 0.820 Saccharolipids 0.758 Saccharolipids 0.758 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Phenol ethers; Benzenoids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; Chemical entities 435.127 410 6.842 731125705009487736 731117691741284666 3574 +1 C15H17NO4 [M + H]+ C15H18NO4+ Alkaloids 0.782 Lysine alkaloids 0.881 Piperidine alkaloids 0.912 Phenylpropanoids and polyketides 0.685 Cinnamic acids and derivatives 0.684 Cinnamic acids and derivatives 0.684 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 276.124 411 6.843 731125721224667132 731117691787422014 3575 +1 C19H27NO10 [M + H]+ C19H28NO10+ Amino acids and Peptides 0.995 Amino acid glycosides 1.000 Cyanogenic glycosides 1.000 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.993 Glycosyl compounds 0.948 Cyanogenic glycosides 0.950 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Cyanogenic glycosides; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 430.172 411 6.849 731125746747007164 731117691833559362 3576 +1 C16H19NO4 [M + H]+ C16H20NO4+ Alkaloids 0.749 Phenylpropanoids (C6-C3) 0.903 Piperidine alkaloids 0.819 Phenylpropanoids and polyketides 0.956 Cinnamic acids and derivatives 0.984 Hydroxycinnamic acids and derivatives 0.935 Hydroxycinnamic acid esters 0.484 Coumaric acid esters 0.540 Organic compounds; Organoheterocyclic compounds; Styrenes; Coumaric acids and derivatives; Phenols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Coumaric acid esters; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid esters; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 290.139 411 6.849 731125772147712458 731117691883891014 3577 +1 C22H30N2O4S [M + H]+ C22H31N2O4S+ Amino acids and Peptides 0.991 Small peptides 0.885 Dipeptides 0.826 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.997 Peptides 0.806 Dipeptides 0.524 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrroles; Phenols; Tryptamines and derivatives; Phenethylamines; Amphetamines and derivatives; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Thioethers; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Substituted pyrroles; Benzene and substituted derivatives; Alpha amino acid amides; N-acyl-alpha amino acids; Benzenoids; Indoles; Sulfenyl compounds; Dialkylthioethers; Fatty Acyls; Organic oxides; Azacyclic compounds; Methionine and derivatives; Heteroaromatic compounds; Hydrocarbon derivatives; 3-alkylindoles; Tyrosine and derivatives; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Dipeptides; Chemical entities 419.201 411 6.851 731125822743602162 731117691925834058 3578 +1 C16H18N2O4 [M + Na]+ C16H18N2NaO4+ Alkaloids 0.914 Tyrosine alkaloids 0.143 Phenylethylamines 0.027 Benzenoids 0.997 Phenol ethers 0.961 Anisoles 0.944 Anisoles 0.944 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Lactams; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 325.117 411 6.852 731125717080694747 731117691967777102 3579 +1 C23H29NO12 [M + H]+ C23H30NO12+ Alkaloids 0.811 Tyrosine alkaloids 0.809 Terpenoid tetrahydroisoquinoline alkaloids 0.835 Lipids and lipid-like molecules 0.148 Prenol lipids 0.264 Terpene glycosides 0.517 Terpene glycosides 0.517 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Benzoic acid esters; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Methoxybenzoic acids and derivatives; Benzenoids; Tetrahydroisoquinolines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 512.177 411 6.852 731125735061676159 731117692101994838 3581 +1 C16H18N2O4 [M + H]+ C16H19N2O4+ Alkaloids 0.345 Coumarins 0.051 Piperidine alkaloids 0.048 Organoheterocyclic compounds 0.977 Benzodioxoles 0.840 Benzodioxoles 0.840 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Pyrimidones; Benzodioxoles; Organooxygen compounds; Organic carbonic acids and derivatives; Ureas; Carboxylic acid derivatives; Diazines; Acetals; Carbonyl compounds; Hydropyrimidines; Hydropyrimidine carboxylic acids and derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 303.135 411 6.852 731125748441506008 731117692013914450 3580 +1 C37H38N2O10 [M + H]+ C37H39N2O10+ Shikimates and Phenylpropanoids 0.159 Lignans 0.628 Neolignans 0.068 Lignans, neolignans and related compounds 0.854 Aryltetralin lignans 0.971 Aryltetralin lignans 0.971 Organic compounds; Naphthalenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Lignans, neolignans and related compounds; Secondary carboxylic acid amides; Carbonyl compounds; Naphthalenecarboxylic acids and derivatives; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryltetralin lignans; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 671.261 411 6.855 731125777050853845 731117692152326490 3583 +2 C27H35N3O6 [M + Na]+ C27H35N3NaO6+ Polyketides 0.646 Macrolides 0.621 Erythromycins 0.327 Lipids and lipid-like molecules 0.558 Lipids and lipid-like molecules 0.558 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Lactams; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 520.240 411 6.856 731125723749638174 731117692198463838 3584 +1 C19H21NO2 [M + H]+ C19H22NO2+ Alkaloids 0.999 Tyrosine alkaloids 1.000 Isoquinoline alkaloids 0.719 Alkaloids and derivatives 0.928 Aporphines 0.784 Aporphines 0.784 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Phenanthrenes and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Aporphines; Benzoquinolines; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tertiary amines; Tetrahydroisoquinolines; 6,6a-secoaporphines; Aralkylamines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 296.165 411 6.857 731125727218327592 731117692244601186 3585 +1 C19H23NO8 [M + H]+ C19H24NO8+ Amino acids and Peptides 0.456 Phenylpropanoids (C6-C3) 0.439 Cinnamic acids and derivatives 0.101 Phenylpropanoids and polyketides 0.767 Cinnamic acids and derivatives 0.950 Hydroxycinnamic acids and derivatives 0.921 Coumaric acids and derivatives 0.862 Coumaric acids and derivatives 0.862 Organic compounds; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 394.150 412 6.860 731125732398293067 731117692290738534 3586 +1 C29H31NO7 [M + H]+ C29H32NO7+ Alkaloids 0.824 Tyrosine alkaloids 0.485 Isoquinoline alkaloids 0.365 Benzenoids 0.999 Phenol ethers 0.895 Phenol ethers 0.895 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 506.218 412 6.865 731125795149275804 731117692332681578 3587 +1 C11H8O4 [M + H]+ C11H9O4+ Shikimates and Phenylpropanoids 0.702 Coumarins 0.719 Simple coumarins 0.538 Organoheterocyclic compounds 0.964 Benzopyrans 0.865 1-benzopyrans 0.870 1-benzopyrans 0.870 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Pyranones and derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 205.050 412 6.867 731125827390891083 731117692374624622 3588 +1 C19H24N4O4S [M + H]+ C19H25N4O4S+ Alkaloids 0.427 Linear polyketides 0.034 Cyclamides 0.130 Benzenoids 0.887 Phenol ethers 0.526 Phenol ethers 0.526 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 405.161 412 6.875 731125780716675570 731117692416567666 3589 +1 C27H36N2O7 [M + H]+ C27H37N2O7+ Amino acids and Peptides 0.382 Phenylpropanoids (C6-C3) 0.678 Cinnamic acid amides 0.229 Organic acids and derivatives 0.996 Carboxylic acids and derivatives 0.993 Amino acids, peptides, and analogues 0.665 Amino acids and derivatives 0.664 Amino acids and derivatives 0.664 Organic compounds; Amino acids, peptides, and analogues; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Aniline and substituted anilines; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Cinnamic acid esters; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 501.260 412 6.875 731125829202830434 731117692462705014 3590 +2 C18H27ClN2O6 [M + H]+ C18H28ClN2O6+ Amino acids and Peptides 0.656 Oligopeptides 0.167 3-Spirotetramic acids 0.061 Organic acids and derivatives 0.890 Carboxylic acids and derivatives 0.866 Amino acids, peptides, and analogues 0.640 Amino acids and derivatives 0.638 Amino acids and derivatives 0.638 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Halobenzenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Chlorobenzenes; Carboxylic acid esters; Organochlorides; Carbonyl compounds; Benzene and substituted derivatives; Amines; Methyl esters; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 403.164 413 6.876 731125801579143872 731117692504648058 3591 +3 C36H51N3O10 [M + K]+ C36H51KN3O10+ Polyketides 0.380 Macrolides 0.749 Pyrimidine nucleosides 0.380 Benzenoids 0.824 Phenols 0.571 Phenols 0.571 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Phenols; Lactams; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Vinylogous amides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 724.318 413 6.879 731125737997688983 731117692596922754 3593 +2 C17H16ClN5O2 [M + H]+ C17H17ClN5O2+ Amino acids and Peptides 0.538 Oligopeptides 0.121 Purine alkaloids 0.021 Organohalogen compounds 1.000 Aryl halides 0.992 Aryl chlorides 0.991 Aryl chlorides 0.991 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Aryl chlorides; Organochlorides; Benzene and substituted derivatives; Benzenoids; Amines; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 358.105 413 6.879 731125739109179552 731117692638865798 3594 +1 C11H12O4 [M + H]+ C11H13O4+ Shikimates and Phenylpropanoids 0.689 Coumarins 0.658 Simple coumarins 0.217 Benzenoids 0.979 Phenol ethers 0.957 Anisoles 0.954 Anisoles 0.954 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 209.081 413 6.880 731125755982864656 731117692680808842 3595 +2 C17H16ClN5O2 [M + Na]+ C17H16ClN5NaO2+ Amino acids and Peptides 0.446 Oligopeptides 0.177 Benzodiazepine alkaloids 0.032 Organic acids and derivatives 0.938 Carboxylic acids and derivatives 0.857 Amino acids, peptides, and analogues 0.520 Amino acids and derivatives 0.517 Amino acids and derivatives 0.517 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Halobenzenes; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Azoles; Carboxylic acid amides; Aryl chlorides; Carboxylic acid derivatives; Chlorobenzenes; Organochlorides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 380.088 413 6.880 731125805286908642 731117692764694930 3597 +1 C15H19NO4 [M + Na]+ C15H19NNaO4+ Alkaloids 0.967 Lysine alkaloids 0.948 Piperidine alkaloids 0.930 Organoheterocyclic compounds 0.997 Benzodioxoles 0.995 Benzodioxoles 0.995 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 300.121 413 6.886 731125809045005135 731117692806637974 3598 +1 C12H18O9 [M + C2H3N + H]+ C14H22NO9+ Shikimates and Phenylpropanoids 0.351 Phenylpropanoids (C6-C3) 0.318 Cinnamic acids and derivatives 0.410 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.987 Monosaccharides 0.879 Hexoses 0.635 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Carboxylic acid derivatives; Carboxylic acid esters; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 348.129 413 6.889 731125741072113836 731117692970215846 3602 +1 C23H36O12 [M + Na]+ C23H36NaO12+ Terpenoids 0.743 Apocarotenoids 0.714 Fatty acyl glycosides of mono- and disaccharides 0.495 Lipids and lipid-like molecules 0.997 Saccharolipids 0.987 Saccharolipids 0.987 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Monoterpenoids; Monocyclic monoterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Polyols; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 527.210 413 6.889 731125747657171149 731117693142182326 3606 +1 C23H32O10 [M + H]+ C23H33O10+ Terpenoids 0.929 Sesquiterpenoids 0.563 Elemane sesquiterpenoids 0.299 Lipids and lipid-like molecules 0.889 Prenol lipids 0.811 Sesquiterpenoids 0.600 Sesquiterpenoids 0.600 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Carboxylic acid derivatives; Carboxylic acid esters; Cyclic alcohols and derivatives; Monosaccharides; Sesquiterpenoids; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; O-glycosyl compounds; Polyols; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 469.207 413 6.889 731125756045779227 731117693016353194 3603 +1 C12H18O9 [M - H2O + H]+ C12H17O8+ Carbohydrates 0.801 Saccharides 0.871 Disaccharides 0.713 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.990 Glycosyl compounds 0.733 O-glycosyl compounds 0.751 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 289.092 413 6.889 731125760726622522 731117692844386714 3599 +2 C23H36O12 [M + H3N + H]+ C23H40NO12+ Terpenoids 0.832 Apocarotenoids 0.699 Secoiridoid monoterpenoids 0.594 Lipids and lipid-like molecules 0.989 Saccharolipids 0.967 Saccharolipids 0.967 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Monoterpenoids; Monocyclic monoterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 522.255 413 6.889 731125779403858411 731117693100239282 3605 +1 C12H18O9 [M + H]+ C12H19O9+ Carbohydrates 0.689 Saccharides 0.776 Disaccharides 0.517 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.992 Monosaccharides 0.814 Hexoses 0.639 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Monocarboxylic acids and derivatives; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 307.103 413 6.889 731125784940339708 731117692886329758 3600 +1 C23H36O12 [M + H]+ C23H37O12+ Terpenoids 0.907 Apocarotenoids 0.718 Secoiridoid monoterpenoids 0.746 Lipids and lipid-like molecules 0.983 Saccharolipids 0.921 Saccharolipids 0.921 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Monoterpenoids; Monocyclic monoterpenoids; Acetals; Secondary alcohols; Tertiary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 505.229 413 6.889 731125787150737958 731117693054101934 3604 +1 C12H20O10 [M + H]+ C12H21O10+ Carbohydrates 0.994 Saccharides 0.995 Disaccharides 0.993 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.998 Disaccharides 0.807 Disaccharides 0.807 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Monocarboxylic acids and derivatives; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 325.113 413 6.889 731125812148790130 731117692928272802 3601 +1 C20H23NO2 [M + H]+ C20H24NO2+ Alkaloids 1.000 Tyrosine alkaloids 1.000 Isoquinoline alkaloids 0.932 Alkaloids and derivatives 0.937 Aporphines 0.940 Aporphines 0.940 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Phenanthrenes and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Aporphines; Quinolines and derivatives; Benzoquinolines; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tertiary amines; Tetrahydroisoquinolines; 6,6a-secoaporphines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 310.181 413 6.889 731125832742823054 731117693184125370 3607 +1 C21H36O10 [M + Na]+ C21H36NaO10+ Terpenoids 0.996 Monoterpenoids 0.983 Acyclic monoterpenoids 0.855 Lipids and lipid-like molecules 0.990 Prenol lipids 0.981 Terpene glycosides 0.785 Terpene glycosides 0.785 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Disaccharides; Monoterpenoids; Monocyclic monoterpenoids; Acetals; Secondary alcohols; Fatty acyl glycosides; Oxanes; Terpene glycosides; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Polyols; Fatty acyl glycosides of mono- and disaccharides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 471.221 413 6.890 731125751390101743 731117693263817150 3608 +1 C21H35NO7 [M + H]+ C21H36NO7+ Amino acids and Peptides 0.481 Linear polyketides 0.202 Piperidine alkaloids 0.118 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.995 Monosaccharides 0.980 Hexoses 0.876 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 414.250 413 6.891 731125752946188538 731117693309954498 3610 +1 C18H25NO5 [M + H]+ C18H26NO5+ Alkaloids 0.929 Lysine alkaloids 0.537 Piperidine alkaloids 0.384 Organoheterocyclic compounds 0.994 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 336.181 414 6.894 731125761926193512 731117693351897542 3611 +1 C19H21NO5 [M + H]+ C19H22NO5+ Amino acids and Peptides 0.989 Phenylpropanoids (C6-C3) 0.997 Cinnamic acid amides 0.997 Phenylpropanoids and polyketides 0.994 Cinnamic acids and derivatives 0.991 Hydroxycinnamic acids and derivatives 0.860 Hydroxycinnamic acids and derivatives 0.860 Organic compounds; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 344.150 414 6.896 731125756322603305 731117693393840586 3612 +1 C18H21NO7 [M + H]+ C18H22NO7+ Alkaloids 0.369 Phenylpropanoids (C6-C3) 0.874 Cinnamic acid amides 0.236 Phenylpropanoids and polyketides 0.986 Cinnamic acids and derivatives 0.994 Hydroxycinnamic acids and derivatives 0.981 Coumaric acids and derivatives 0.761 Coumaric acids and derivatives 0.761 Organic compounds; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 364.140 414 6.899 731125763088015739 731117693439977934 3613 +1 C14H15NO3 [M + H]+ C14H16NO3+ Amino acids and Peptides 0.361 Phenylpropanoids (C6-C3) 0.899 Cinnamic acid amides 0.896 Phenylpropanoids and polyketides 0.886 Cinnamic acids and derivatives 0.898 Hydroxycinnamic acids and derivatives 0.552 Hydroxycinnamic acids and derivatives 0.552 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 246.113 414 6.900 731125764971258248 731117693507086802 3614 +1 C17H29NO [M + H]+ C17H30NO+ Alkaloids 0.911 Pseudoalkaloids (transamidation) 0.937 Terpenoid alkaloids 0.704 Organoheterocyclic compounds 0.671 Piperidines 0.637 Piperidines 0.637 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Piperidines; Organonitrogen compounds; Organooxygen compounds; Cyclic alcohols and derivatives; Amines; Alkanolamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 264.233 414 6.901 731125757547340084 731117693565807062 3615 +1 C17H21NO5 [M + H]+ C17H22NO5+ Alkaloids 0.832 Phenylpropanoids (C6-C3) 0.622 Cinnamic acid amides 0.244 Phenylpropanoids and polyketides 0.983 Cinnamic acids and derivatives 0.989 Cinnamic acids and derivatives 0.989 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 320.150 414 6.901 731125761724866909 731117693607750106 3616 +1 C21H39NO10 [M + H]+ C21H40NO10+ Amino acids and Peptides 0.967 Amino acid glycosides 0.995 Cyanogenic glycosides 0.996 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.995 Glycosyl compounds 0.978 Cyanogenic glycosides 0.782 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 466.265 414 6.902 731125787314315826 731117693670664670 3617 +1 C15H20O4 [M + Na]+ C15H20NaO4+ Terpenoids 0.962 Sesquiterpenoids 0.950 Lactarane sesquiterpenoids 0.101 Lipids and lipid-like molecules 0.530 Prenol lipids 0.589 Sesquiterpenoids 0.571 Sesquiterpenoids 0.571 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Sesquiterpenoids; Carbonyl compounds; Furanones; Dihydrofurans; Butenolides; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 287.126 414 6.902 731125761104109906 731117693720996322 3618 +1 C15H20O4 [M - H2O + H]+ C15H19O3+ Terpenoids 0.997 Apocarotenoids 0.997 Apocarotenoids(ε-) 0.999 Lipids and lipid-like molecules 0.982 Prenol lipids 0.932 Sesquiterpenoids 0.898 Abscisic acids and derivatives 0.995 Abscisic acids and derivatives 0.995 Organic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Prenol lipids; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Branched fatty acids; Unsaturated fatty acids; Hydroxy fatty acids; Monocarboxylic acids and derivatives; Carboxylic acids; Sesquiterpenoids; Tertiary alcohols; Carbonyl compounds; Abscisic acids and derivatives; Medium-chain fatty acids; Cyclic ketones; Methyl-branched fatty acids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 247.133 414 6.904 731125789814121060 731117693775522278 3619 +1 C15H20O4 [M - H4O2 + H]+ C15H17O2+ Terpenoids 0.997 Apocarotenoids 0.977 Apocarotenoids(ε-) 0.996 Lipids and lipid-like molecules 0.935 Prenol lipids 0.842 Sesquiterpenoids 0.874 Abscisic acids and derivatives 0.981 Abscisic acids and derivatives 0.981 Organic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Prenol lipids; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Branched fatty acids; Unsaturated fatty acids; Hydroxy fatty acids; Monocarboxylic acids and derivatives; Carboxylic acids; Sesquiterpenoids; Tertiary alcohols; Carbonyl compounds; Abscisic acids and derivatives; Medium-chain fatty acids; Cyclic ketones; Methyl-branched fatty acids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 229.123 414 6.905 731125762983158131 731117693825853930 3620 +1 C14H18O2 [M - H2O + H]+ C14H17O+ Terpenoids 0.982 Sesquiterpenoids 0.974 Humulane sesquiterpenoids 0.635 Lipids and lipid-like molecules 0.506 Prenol lipids 0.553 Prenol lipids 0.553 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 201.128 414 6.906 731125792024519301 731117693871991278 3621 +1 C15H20O4 [M + H]+ C15H21O4+ Terpenoids 0.997 Apocarotenoids 0.996 Apocarotenoids(ε-) 0.999 Lipids and lipid-like molecules 0.985 Prenol lipids 0.925 Sesquiterpenoids 0.888 Abscisic acids and derivatives 0.996 Abscisic acids and derivatives 0.996 Organic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Prenol lipids; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Branched fatty acids; Unsaturated fatty acids; Hydroxy fatty acids; Monocarboxylic acids and derivatives; Carboxylic acids; Sesquiterpenoids; Tertiary alcohols; Carbonyl compounds; Abscisic acids and derivatives; Medium-chain fatty acids; Cyclic ketones; Methyl-branched fatty acids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 265.144 414 6.906 731125765592015251 731117693913934322 3622 +1 C17H27NO4 [M + H]+ C17H28NO4+ Alkaloids 0.439 Tyrosine alkaloids 0.604 Phenylethylamines 0.760 Benzenoids 0.974 Phenol ethers 0.795 Anisoles 0.635 Anisoles 0.635 Organic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Secondary alcohols; Carbonyl compounds; 1,2-aminoalcohols; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Alkanolamines; Aralkylamines; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 310.202 414 6.908 731125767303291294 731117693955877366 3623 +1 C24H31N5O8 [M + H]+ C24H32N5O8+ Carbohydrates 0.935 Nucleosides 0.812 Purine nucleosides 0.871 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.888 Glycosyl compounds 0.847 Glycosylamines 0.724 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrimidines and pyrimidine derivatives; Imidazoles; Alcohols and polyols; Purines and purine derivatives; Ethers; Organonitrogen compounds; Primary alcohols; Nucleosides, nucleotides, and analogues; Organooxygen compounds; Azoles; Monoalkylamines; Aminopyrimidines and derivatives; Diazines; Monosaccharides; Secondary alcohols; Imidazopyrimidines; Oxanes; Glycosyl compounds; Glycosylamines; Benzene and substituted derivatives; Polyols; Substituted imidazoles; N-substituted imidazoles; Benzenoids; Amines; Primary amines; 6-aminopurines; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 518.224 415 6.909 731125785951166995 731117694002014714 3624 +1 C18H21NO6 [M + H]+ C18H22NO6+ Shikimates and Phenylpropanoids 0.455 Phenylpropanoids (C6-C3) 0.576 Cyanogenic glycosides 0.281 Phenylpropanoids and polyketides 0.587 Cinnamic acids and derivatives 0.733 Hydroxycinnamic acids and derivatives 0.632 Coumaric acids and derivatives 0.537 Coumaric acids and derivatives 0.537 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Styrenes; Coumaric acids and derivatives; Alcohols and polyols; Phenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 348.144 415 6.909 731125768028905897 731117694090095106 3626 +1 C11H14O5 [M + H]+ C11H15O5+ Polyketides 0.674 Phenolic acids (C6-C1) 0.264 Simple phenolic acids 0.290 Benzenoids 0.997 Benzene and substituted derivatives 0.974 Benzoic acids and derivatives 0.784 Methoxybenzoic acids and derivatives 0.833 M-methoxybenzoic acids and derivatives 0.736 Organic compounds; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Benzoic acid esters; Benzene and substituted derivatives; Phenol ethers; Methoxybenzoic acids and derivatives; M-methoxybenzoic acids and derivatives; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 227.092 415 6.909 731125771107525055 731117694048152062 3625 +1 C42H50N6O10 [M + H]+ C42H51N6O10+ Amino acids and Peptides 0.997 Oligopeptides 0.999 Cyclic peptides 0.782 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.994 Peptides 0.930 Oligopeptides 0.845 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Macrolactams; Phenols; Lactams; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Peptides; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Cyclic peptides; Benzene and substituted derivatives; Benzenoids; Primary amines; Phenylpropanoic acids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Oligopeptides; Chemical entities 799.367 415 6.917 731125991857941070 731117694136232454 3627 +1 C24H32O9 [M + Na]+ C24H32NaO9+ Shikimates and Phenylpropanoids 0.999 Lignans 0.999 Dibenzocyclooctadienes lignans 0.991 Phenylpropanoids and polyketides 0.664 Tannins 0.822 Hydrolyzable tannins 0.848 Hydrolyzable tannins 0.848 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Tannins; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Lignans, neolignans and related compounds; Dibenzocyclooctadiene lignans; Hydrolyzable tannins; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 487.194 415 6.918 731125786672587294 731117694178175498 3628 +1 C24H32O9 [M + H3N + H]+ C24H36NO9+ Shikimates and Phenylpropanoids 0.998 Lignans 0.999 Furofuranoid lignans 0.813 Lignans, neolignans and related compounds 0.951 Furanoid lignans 0.974 Tetrahydrofuran lignans 0.503 Tetrahydrofuran lignans 0.503 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Furofurans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 482.239 415 6.919 731125874492925615 731117694224312846 3629 +1 C26H39NO9 [M + H]+ C26H40NO9+ Shikimates and Phenylpropanoids 0.899 Lignans 0.976 Furofuranoid lignans 0.216 Lignans, neolignans and related compounds 0.723 Furanoid lignans 0.622 Furanoid lignans 0.622 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 510.271 415 6.919 731125912795309997 731117694266255890 3630 +1 C18H23NO5 [M + H]+ C18H24NO5+ Alkaloids 0.995 Lysine alkaloids 0.985 Piperidine alkaloids 0.908 Organoheterocyclic compounds 0.999 Benzodioxoles 0.996 Benzodioxoles 0.996 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 334.166 415 6.920 731125800778031795 731117694308198934 3631 +1 C24H28O7 [M + H]+ C24H29O7+ Shikimates and Phenylpropanoids 0.998 Lignans 0.999 Furofuranoid lignans 0.783 Lignans, neolignans and related compounds 0.912 Furanoid lignans 0.900 Furofuran lignans 0.794 Furofuran lignans 0.794 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Furofurans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 429.192 415 6.920 731125790527152748 731117694350141978 3632 +1 C24H32O9 [M - H2O + H]+ C24H31O8+ Shikimates and Phenylpropanoids 0.998 Lignans 0.999 Furofuranoid lignans 0.862 Lignans, neolignans and related compounds 0.960 Furanoid lignans 0.976 Tetrahydrofuran lignans 0.518 Tetrahydrofuran lignans 0.518 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Furofurans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 447.202 415 6.920 731125812366893956 731117694396279326 3633 +1 C29H34N2O10 [M + H]+ C29H35N2O10+ Shikimates and Phenylpropanoids 0.341 Macrolides 0.446 Depsides and depsidones 0.316 Organic oxygen compounds 0.998 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.497 Glycosyl compounds 0.534 Glycosyl compounds 0.534 Organic compounds; Organoheterocyclic compounds; Lactones; Alcohols and polyols; Phenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Secondary alcohols; Carbonyl compounds; Glycosyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 571.230 416 6.938 731125788216091214 731117694488554022 3635 +1 C29H34N2O10 [M + Na]+ C29H34N2NaO10+ Amino acids and Peptides 0.488 Cyclic polyketides 0.248 3-Spirotetramic acids 0.297 Benzenoids 0.893 Benzene and substituted derivatives 0.626 Benzene and substituted derivatives 0.626 Organic compounds; Organoheterocyclic compounds; Ketones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Methyl esters; Vinylogous amides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 593.212 416 6.939 731125842452636944 731117694534691370 3636 +1 C16H21NO5 [M + H]+ C16H22NO5+ Shikimates and Phenylpropanoids 0.582 Coumarins 0.560 Simple coumarins 0.292 Benzenoids 0.996 Phenol ethers 0.975 Anisoles 0.966 Anisoles 0.966 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Phenol ethers; Benzenoids; Tertiary amines; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 308.150 417 6.942 731125789306610265 731117694580828718 3637 +1 C16H25NO3 [M + H]+ C16H26NO3+ Alkaloids 0.354 Ornithine alkaloids 0.144 Pyrrolidine alkaloids 0.066 Organic acids and derivatives 0.981 Carboxylic acids and derivatives 0.955 Carboxylic acid derivatives 0.876 Carboxylic acid amides 0.805 Carboxylic acid amides 0.805 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 280.191 417 6.944 731125801751110346 731117694622771762 3638 +1 C16H16N2O3 [M + H]+ C16H17N2O3+ Alkaloids 0.949 Nicotinic acid alkaloids 0.237 Pyridine alkaloids 0.235 Organoheterocyclic compounds 0.995 Pyridines and derivatives 0.980 Pyridinecarboxylic acids and derivatives 0.898 Pyridinecarboxamides 0.737 Nicotinamides 0.678 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Pyridinecarboxylic acids and derivatives; Pyridinecarboxamides; Secondary carboxylic acid amides; Nicotinamides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 285.124 417 6.945 731125808331973433 731117694664714806 3639 +1 C28H42O14 [M + H]+ C28H43O14+ Shikimates and Phenylpropanoids 0.659 Fatty acyl glycosides 0.474 Fatty acyl glycosides of mono- and disaccharides 0.287 Lipids and lipid-like molecules 0.878 Saccharolipids 0.845 Saccharolipids 0.845 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 603.266 417 6.945 731125826048713771 731117694706657850 3640 +1 C29H31NO7 [M + H]+ C29H32NO7+ Alkaloids 0.771 Tyrosine alkaloids 0.588 Isoquinoline alkaloids 0.463 Benzenoids 0.999 Phenol ethers 0.909 Anisoles 0.614 Anisoles 0.614 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 506.218 417 6.947 731126008270252785 731117694748600894 3641 +1 C19H30N2O6 [M + H]+ C19H31N2O6+ Alkaloids 0.248 Ornithine alkaloids 0.056 Pyrrolidine alkaloids 0.054 Benzenoids 0.975 Phenol ethers 0.982 Anisoles 0.973 Anisoles 0.973 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 383.218 417 6.947 731125844084221233 731117694794738242 3642 +1 C17H23NO6 [M + Na]+ C17H23NNaO6+ Alkaloids 0.723 Ornithine alkaloids 0.873 Pyrrolidine alkaloids 0.432 Organoheterocyclic compounds 0.818 Pyrrolidines 0.624 Pyrrolidines 0.624 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Secondary alcohols; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 360.142 417 6.947 731126305935816262 731117694836681286 3643 +1 C12H14O4 [M + H]+ C12H15O4+ Shikimates and Phenylpropanoids 0.446 Coumarins 0.361 Simple coumarins 0.216 Benzenoids 0.993 Phenol ethers 0.985 Anisoles 0.983 Anisoles 0.983 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 223.097 417 6.949 731125807883182894 731117694878624330 3644 +1 C17H23NO6 [M + H]+ C17H24NO6+ Amino acids and Peptides 0.436 Phenylpropanoids (C6-C3) 0.084 Pyrrolidine alkaloids 0.157 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.993 Amino acids, peptides, and analogues 0.555 Amino acids and derivatives 0.557 Amino acids and derivatives 0.557 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Benzene and substituted derivatives; Phenol ethers; Benzenoids; N-acylpyrrolidines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 338.161 417 6.949 731125806859772688 731117694920567374 3645 +1 C15H22O [M + H]+ C15H23O+ Terpenoids 0.995 Sesquiterpenoids 0.955 Humulane sesquiterpenoids 0.217 Lipids and lipid-like molecules 0.837 Prenol lipids 0.841 Sesquiterpenoids 0.663 Sesquiterpenoids 0.663 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 219.175 418 6.960 731125807832851239 731117694958316114 3646 +1 C20H29NO11 [M + H]+ C20H30NO11+ Amino acids and Peptides 0.998 Amino acid glycosides 1.000 Cyanogenic glycosides 1.000 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.995 Glycosyl compounds 0.979 Cyanogenic glycosides 0.961 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Cyanogenic glycosides; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 460.182 418 6.965 731125807040127771 731117694996064854 3647 +2 C14H13N7O2 [M + H]+ C14H14N7O2+ Alkaloids 0.511 Pseudoalkaloids (transamidation) 0.382 Purine alkaloids 0.545 Organoheterocyclic compounds 0.999 Pteridines and derivatives 0.549 Pteridines and derivatives 0.549 Organic compounds; Organoheterocyclic compounds; Pyrazines; Pteridines and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Diazines; Amines; Primary amines; Imidolactams; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 312.121 418 6.968 731125812090069863 731117695075756638 3649 +1 C17H23NO5 [M + H]+ C17H24NO5+ Alkaloids 0.986 Tyrosine alkaloids 0.715 Isoquinoline alkaloids 0.129 Benzenoids 0.987 Phenol ethers 0.926 Anisoles 0.906 Anisoles 0.906 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Phenol ethers; Benzenoids; Amines; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 322.166 418 6.968 731125846047155527 731117695033813594 3648 +2 C10H18N4O2 [M + Na]+ C10H18N4NaO2+ Amino acids and Peptides 0.812 Small peptides 0.950 Aminoacids 0.237 Organic acids and derivatives 0.789 Carboxylic acids and derivatives 0.817 Amino acids, peptides, and analogues 0.791 Amino acids and derivatives 0.785 Alpha amino acids and derivatives 0.671 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Oxazinanes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Guanidines; Morpholines; Carboxylic acid derivatives; Dialkyl ethers; Carbonyl compounds; Amines; Carboximidamides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 249.132 418 6.970 731125847942980981 731117695121893986 3650 +1 C21H39NO10 [M + H]+ C21H40NO10+ Amino acids and Peptides 0.943 Amino acid glycosides 0.990 Cyanogenic glycosides 0.993 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.992 Glycosyl compounds 0.964 Cyanogenic glycosides 0.707 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 466.265 418 6.974 731125847531939176 731117695163837030 3651 +1 C14H17NO3 [M + H]+ C14H18NO3+ Shikimates and Phenylpropanoids 0.658 Flavonoids 0.223 Chalcones 0.149 Phenylpropanoids and polyketides 0.697 Cinnamic acids and derivatives 0.719 Cinnamic acids and derivatives 0.719 Organic compounds; Organoheterocyclic compounds; Styrenes; Oxazinanes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Morpholines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Dialkyl ethers; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Morpholine carboxylic acids and derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 248.128 419 6.976 731125812891181978 731117695205780074 3652 +1 C16H19NO4 [M + H]+ C16H20NO4+ Alkaloids 0.960 Lysine alkaloids 0.848 Piperidine alkaloids 0.723 Benzenoids 0.954 Benzene and substituted derivatives 0.470 Styrenes 0.612 Styrenes 0.612 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 290.139 419 6.985 731125813771985840 731117695251917422 3653 +1 C38H41NO11 [M + H]+ C38H42NO11+ Alkaloids 0.997 Tyrosine alkaloids 1.000 Phenethylisoquinoline alkaloids 0.937 Organic acids and derivatives 0.962 Carboxylic acids and derivatives 0.975 Amino acids, peptides, and analogues 0.722 Amino acids and derivatives 0.722 Amino acids and derivatives 0.722 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Tropones; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 688.276 419 6.987 731125825503454228 731117695289666162 3654 +1 C15H19NO4 [M + H]+ C15H20NO4+ Alkaloids 0.181 Phenylpropanoids (C6-C3) 0.306 Cinnamic acid amides 0.116 Phenylpropanoids and polyketides 0.614 Cinnamic acids and derivatives 0.531 Cinnamic acids and derivatives 0.531 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; N-acylpyrrolidines; N-alkylpyrrolidines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 278.139 419 6.989 731125808701072196 731117695327414902 3655 +1 C16H21NO4 [M + Na]+ C16H21NNaO4+ Alkaloids 0.746 Phenylpropanoids (C6-C3) 0.794 Cinnamic acid amides 0.623 Organic acids and derivatives 0.991 Carboxylic acids and derivatives 0.986 Amino acids, peptides, and analogues 0.657 Amino acids and derivatives 0.653 Amino acids and derivatives 0.653 Organic compounds; Amino acids, peptides, and analogues; Styrenes; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Amino acids and derivatives; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 314.137 419 6.990 731125849662645643 731117695402912382 3657 +1 C15H19NO4 [M + Na]+ C15H19NNaO4+ Alkaloids 0.996 Lysine alkaloids 0.996 Piperidine alkaloids 0.984 Organoheterocyclic compounds 1.000 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 300.121 419 6.990 731125830121383021 731117695440661122 3658 +1 C23H29NO9 [M + H]+ C23H30NO9+ Alkaloids 0.959 Tyrosine alkaloids 0.791 Terpenoid tetrahydroisoquinoline alkaloids 0.759 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.990 Monosaccharides 0.965 Hexoses 0.687 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 464.192 420 6.994 731125859976439291 731117695478409862 3659 +1 C16H19NO6 [M + H]+ C16H20NO6+ Shikimates and Phenylpropanoids 0.624 Coumarins 0.706 Simple coumarins 0.913 Organoheterocyclic compounds 0.995 Benzodioxoles 0.559 Benzodioxoles 0.559 Organic compounds; Organoheterocyclic compounds; Oxazinanes; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Morpholines; Carboxylic acid amides; Carboxylic acid derivatives; Dialkyl ethers; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 322.129 420 6.995 731125813193171877 731117695520352906 3660 +1 C38H42N2O11 [M + H]+ C38H43N2O11+ Shikimates and Phenylpropanoids 0.629 Lignans 0.947 Arylnaphthalene and aryltetralin lignans 0.850 Lignans, neolignans and related compounds 0.979 Lignan lactones 0.616 Lignan lactones 0.616 Organic compounds; Organoheterocyclic compounds; Tetralins; Lactones; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Lignans, neolignans and related compounds; Lignan lactones; Naphthofurans; Secondary carboxylic acid amides; Carbonyl compounds; Naphthalenecarboxylic acids and derivatives; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryltetralin lignans; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Furanonaphthodioxoles; Chemical entities 703.288 420 6.996 731125874576811708 731117695558101646 3661 +1 C12H11N7O [M + H]+ C12H12N7O+ Alkaloids 0.878 Pseudoalkaloids (transamidation) 0.740 Purine alkaloids 0.921 Organoheterocyclic compounds 0.999 Diazines 0.742 Pyrazines 0.514 Pyrazines 0.514 Organic compounds; Organoheterocyclic compounds; Pyrazines; Organonitrogen compounds; Organooxygen compounds; Azoles; Diazines; Amines; Imidolactams; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 270.111 420 6.996 731125810777252699 731117695600044690 3662 +1 C15H17NO5 [M + H]+ C15H18NO5+ Alkaloids 0.953 Lysine alkaloids 0.904 Piperidine alkaloids 0.838 Organoheterocyclic compounds 0.992 Piperidines 0.901 N-acylpiperidines 0.758 N-acylpiperidines 0.758 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 292.119 420 7.001 731125830507259000 731117695637793430 3663 +1 C17H21NO6 [M + H]+ C17H22NO6+ Shikimates and Phenylpropanoids 0.476 Coumarins 0.582 Simple coumarins 0.583 Organoheterocyclic compounds 0.989 Isocoumarans 0.689 Isobenzofuranones 0.783 Phthalides 0.799 Phthalides 0.799 Organic compounds; Organoheterocyclic compounds; Lactones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzofurans; Organooxygen compounds; Morpholines; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Phthalides; Trialkylamines; Phenol ethers; Benzenoids; Amines; Isobenzofuranones; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Isocoumarans; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 336.145 420 7.007 731125815932052422 731117695679736474 3664 +1 C21H36O10 [M + Na]+ C21H36NaO10+ Terpenoids 0.991 Monoterpenoids 0.958 Acyclic monoterpenoids 0.838 Lipids and lipid-like molecules 0.990 Prenol lipids 0.981 Terpene glycosides 0.763 Terpene glycosides 0.763 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Primary alcohols; Organooxygen compounds; Disaccharides; Monoterpenoids; Monocyclic monoterpenoids; Acetals; Secondary alcohols; Fatty acyl glycosides; Oxanes; Terpene glycosides; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Polyols; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 471.221 421 7.009 731125825553785886 731117695717485214 3665 +1 C18H23NO6 [M + H]+ C18H24NO6+ Amino acids and Peptides 0.779 Phenylpropanoids (C6-C3) 0.969 Cinnamic acid amides 0.799 Phenylpropanoids and polyketides 0.996 Cinnamic acids and derivatives 0.997 Hydroxycinnamic acids and derivatives 0.841 Coumaric acids and derivatives 0.750 Coumaric acids and derivatives 0.750 Organic compounds; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Carboxylic acid imides; N-substituted carboxylic acid imides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dicarboximides; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 350.160 421 7.012 731125822424835047 731117695755233954 3666 +1 C17H21N3O4 [M + H]+ C17H22N3O4+ Alkaloids 0.657 Lysine alkaloids 0.636 Piperidine alkaloids 0.689 Organoheterocyclic compounds 0.998 Benzodioxoles 0.995 Benzodioxoles 0.995 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Organic carbonic acids and derivatives; Carboxylic acid amides; Ureas; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 332.161 421 7.014 731125835141964987 731117695797176998 3667 +1 C22H30O7 [M + H3N + H]+ C22H34NO7+ Shikimates and Phenylpropanoids 0.999 Lignans 0.995 Furanoid lignans 0.675 Lignans, neolignans and related compounds 0.935 Furanoid lignans 0.724 Tetrahydrofuran lignans 0.595 Tetrahydrofuran lignans 0.595 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 424.234 421 7.015 731125861243119117 731117695839120042 3668 +1 C22H30O7 [M + H]+ C22H31O7+ Shikimates and Phenylpropanoids 0.999 Lignans 0.998 Furanoid lignans 0.769 Lignans, neolignans and related compounds 0.939 Furanoid lignans 0.737 Tetrahydrofuran lignans 0.671 7,7'-epoxylignans 0.632 7,7'-epoxylignans 0.632 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 7,7'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 407.207 421 7.015 731125823897035774 731117695881063086 3669 +1 C27H26O6 [M + H]+ C27H27O6+ Shikimates and Phenylpropanoids 1.000 Lignans 0.914 Neolignans 0.240 Lignans, neolignans and related compounds 0.596 Lignans, neolignans and related compounds 0.596 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Catechols; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzenediols; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 447.181 421 7.017 731125868155332159 731117695918811826 3670 +1 C22H30O7 [M - H2O + H]+ C22H29O6+ Shikimates and Phenylpropanoids 1.000 Lignans 0.999 Furanoid lignans 0.914 Lignans, neolignans and related compounds 0.954 Furanoid lignans 0.769 Tetrahydrofuran lignans 0.739 7,7'-epoxylignans 0.749 7,7'-epoxylignans 0.749 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 7,7'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 389.197 421 7.017 731125847020234066 731117695960754870 3671 +1 C30H30N2O7 [M + H]+ C30H31N2O7+ Alkaloids 0.353 Tyrosine alkaloids 0.334 Anthraquinones and anthrones 0.068 Benzenoids 0.999 Phenol ethers 0.878 Anisoles 0.806 Anisoles 0.806 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 531.214 421 7.017 731125826413618240 731117695998503610 3672 +1 C15H15NO2 [M + H]+ C15H16NO2+ Alkaloids 0.518 Flavonoids 0.085 Anthranillic acid derivatives 0.152 Benzenoids 1.000 Benzene and substituted derivatives 0.998 Benzoic acids and derivatives 0.972 Benzamides 0.900 N-benzylbenzamides 0.501 Organic compounds; Benzoic acids and derivatives; Benzamides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Benzene and substituted derivatives; Benzenoids; N-benzylbenzamides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 242.118 421 7.017 731125832306615427 731117696036252350 3673 +1 C22H30O7 [M + Na]+ C22H30NaO7+ Shikimates and Phenylpropanoids 0.993 Lignans 0.995 Dibenzylbutane lignans 0.590 Lignans, neolignans and related compounds 0.932 Furanoid lignans 0.572 Furanoid lignans 0.572 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 429.189 421 7.017 731125870374119020 731117696074001090 3674 +2 C25H22N6O2 [M + H]+ C25H23N6O2+ Alkaloids 0.524 Tryptophan alkaloids 0.139 Other indole diketopiperazine alkaloids 0.026 Benzenoids 0.991 Benzene and substituted derivatives 0.769 Benzene and substituted derivatives 0.769 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 439.187 421 7.018 731125828133282903 731117696115944134 3675 +2 C25H22N6O3 [M - H2O + Na]+ C25H20N6NaO2+ Amino acids and Peptides 0.498 Tryptophan alkaloids 0.293 Aminoacids 0.073 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.992 Amino acids, peptides, and analogues 0.713 Amino acids and derivatives 0.708 Alpha amino acids and derivatives 0.597 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrroles; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Substituted pyrroles; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 459.153 421 7.018 731125872077006468 731117696149498570 3676 +1 C24H37NO7 [M + H]+ C24H38NO7+ Alkaloids 0.922 Tyrosine alkaloids 0.583 Phenylethylamines 0.125 Benzenoids 0.997 Phenol ethers 0.992 Anisoles 0.964 Anisoles 0.964 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Secondary alcohols; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 452.265 421 7.018 731125879547062015 731117696191441614 3677 +1 C18H25NO5 [M + H]+ C18H26NO5+ Alkaloids 0.899 Lysine alkaloids 0.308 Piperidine alkaloids 0.123 Organoheterocyclic compounds 0.990 Benzodioxoles 0.995 Benzodioxoles 0.995 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 336.181 421 7.018 731125837339780316 731117696229190354 3678 +1 C24H26N2O7 [M + H]+ C24H27N2O7+ Shikimates and Phenylpropanoids 0.414 Coumarins 0.462 Simple coumarins 0.259 Benzenoids 0.989 Phenol ethers 0.684 Anisoles 0.636 Anisoles 0.636 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 455.182 421 7.019 731125833166447781 731117696266939094 3679 +1 C24H24N2O6 [M + H]+ C24H25N2O6+ Alkaloids 0.483 Flavonoids 0.115 Simple coumarins 0.105 Benzenoids 0.997 Phenol ethers 0.945 Anisoles 0.908 Anisoles 0.908 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl ketones; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 437.172 421 7.019 731125836651914449 731117696304687834 3680 +1 C24H24N2O7 [M + H]+ C24H25N2O7+ Shikimates and Phenylpropanoids 0.729 Coumarins 0.831 Simple coumarins 0.532 Benzenoids 0.997 Phenol ethers 0.808 Anisoles 0.752 Anisoles 0.752 Organic compounds; Organoheterocyclic compounds; Pyrans; Alkyl aryl ethers; Anisoles; Lactams; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 453.167 421 7.022 731125832981898394 731117696346630878 3681 +1 C28H40O14 [M + H]+ C28H41O14+ Shikimates and Phenylpropanoids 0.618 Apocarotenoids 0.429 Secoiridoid monoterpenoids 0.276 Lipids and lipid-like molecules 0.860 Saccharolipids 0.854 Saccharolipids 0.854 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 601.250 421 7.022 731125857082369497 731117696384379618 3682 +1 C20H20O5 [M + H]+ C20H21O5+ Shikimates and Phenylpropanoids 0.997 Lignans 0.926 Neolignans 0.364 Lignans, neolignans and related compounds 0.530 Lignans, neolignans and related compounds 0.530 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Catechols; Ethers; Organooxygen compounds; Benzenediols; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 341.139 421 7.025 731125910240978828 731117696422128358 3683 +4 C32H41N3O8 [M + Na]+ C32H41N3NaO8+ Polyketides 0.748 Macrolides 0.800 Ansa macrolides 0.383 Benzenoids 0.859 Phenols 0.663 Phenols 0.663 Organic compounds; Organoheterocyclic compounds; Ketones; Alcohols and polyols; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monosaccharides; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Polyols; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 618.277 422 7.025 731125841571833066 731117696459877098 3684 +1 C16H17NO3 [M + H]+ C16H18NO3+ Alkaloids 0.828 Lysine alkaloids 0.671 Piperidine alkaloids 0.612 Organoheterocyclic compounds 1.000 Benzodioxoles 0.994 Benzodioxoles 0.994 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 272.129 422 7.027 731125874895578824 731117696497625838 3685 +2 C12H22ClNO7 [M + H]+ C12H23ClNO7+ Fatty acids 0.235 Ornithine alkaloids 0.233 Halogenated fatty acids 0.036 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.995 Amino acids, peptides, and analogues 0.822 Amino acids and derivatives 0.820 Carbamate esters 0.714 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Carbamic acids and derivatives; Organooxygen compounds; Amino acids and derivatives; Alkyl chlorides; Carboxylic acid derivatives; Carbamate esters; Carboxylic acid esters; Organochlorides; Secondary alcohols; Carbonyl compounds; Alkyl halides; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 328.116 422 7.031 731125841953514746 731117696535374578 3686 +1 C18H26N2O5 [M + H]+ C18H27N2O5+ Alkaloids 0.952 Tyrosine alkaloids 0.306 Isoquinoline alkaloids 0.027 Organoheterocyclic compounds 0.904 Benzodioxanes 0.771 Benzo-1,4-dioxanes 0.829 Benzo-1,4-dioxanes 0.829 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Dioxins; Para dioxins; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Benzodioxanes; Benzo-1,4-dioxanes; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 351.192 422 7.034 731125912682063778 731117696573123318 3687 +1 C32H32N4O6 [M + H]+ C32H33N4O6+ Alkaloids 0.858 Nicotinic acid alkaloids 0.788 Pyridine alkaloids 0.790 Organoheterocyclic compounds 0.990 Pyridines and derivatives 0.936 Pyridinecarboxylic acids and derivatives 0.648 Pyridinecarboxylic acids and derivatives 0.648 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Pyridinecarboxylic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 569.241 422 7.035 731125834043057328 731117696610872058 3688 +2 C24H25FN6O2 [M + Na]+ C24H25FN6NaO2+ Alkaloids 0.665 Small peptides 0.046 Carboline alkaloids 0.044 Benzenoids 0.973 Benzene and substituted derivatives 0.833 Halobenzenes 0.772 Fluorobenzenes 0.799 Fluorobenzenes 0.799 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Aryl fluorides; Fluorobenzenes; Organofluorides; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 471.190 422 7.037 731125843429909787 731117696686369538 3690 +1 C26H28N2O5 [M + H]+ C26H29N2O5+ Shikimates and Phenylpropanoids 0.585 Coumarins 0.097 Piperidine alkaloids 0.137 Organoheterocyclic compounds 0.993 Benzopyrans 0.729 1-benzopyrans 0.766 1-benzopyrans 0.766 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; 1-benzopyrans; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 449.208 422 7.037 731125864023942697 731117696648620798 3689 +1 C28H35N3O5 [M + H]+ C28H36N3O5+ Alkaloids 0.416 Peptide alkaloids 0.076 Polyamines 0.023 Organic acids and derivatives 0.951 Carboxylic acids and derivatives 0.886 Amino acids, peptides, and analogues 0.716 Amino acids and derivatives 0.710 Amino acids and derivatives 0.710 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 494.266 422 7.037 731125870097294934 731117696724118278 3691 +1 C21H20O5 [M + H]+ C21H21O5+ Shikimates and Phenylpropanoids 0.998 Lignans 0.995 Furofuranoid lignans 0.846 Lignans, neolignans and related compounds 0.901 Furanoid lignans 0.946 Furofuran lignans 0.786 Furofuran lignans 0.786 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Furofurans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 353.139 422 7.037 731125903538480969 731117696761867018 3692 +1 C23H33NO3 [M + H]+ C23H34NO3+ Alkaloids 0.920 Tyrosine alkaloids 0.733 Isoquinoline alkaloids 0.310 Benzenoids 0.972 Phenols 0.849 Benzenediols 0.614 Catechols 0.668 Catechols 0.668 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Catechols; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Benzenediols; Secondary carboxylic acid amides; Carbonyl compounds; Dialkylamines; Benzenoids; Amines; Secondary amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 372.254 422 7.040 731125876254533342 731117696803810062 3693 +1 C15H19NO5 [M + Na]+ C15H19NNaO5+ Amino acids and Peptides 0.557 Small peptides 0.539 Dipeptides 0.162 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.998 Amino acids, peptides, and analogues 0.899 Amino acids and derivatives 0.897 N-acyl-alpha amino acids 0.807 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; N-acyl-alpha amino acids; Benzenoids; Phenylpropanoic acids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 316.116 422 7.040 731125868826420811 731117696841558802 3694 +1 C14H15NO2 [M + H]+ C14H16NO2+ Amino acids and Peptides 0.797 Phenylpropanoids (C6-C3) 0.994 Cinnamic acid amides 0.987 Phenylpropanoids and polyketides 0.995 Cinnamic acids and derivatives 0.994 Cinnamic acid amides 0.571 Cinnamic acid amides 0.571 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; N-acylpyrrolidines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 230.118 422 7.041 731125871355586167 731117696879307542 3695 +1 C27H26N2O7 [M + H]+ C27H27N2O7+ Alkaloids 0.747 Anthranilic acid alkaloids 0.138 Aporphine alkaloids 0.090 Benzenoids 1.000 Phenol ethers 0.966 Anisoles 0.958 Anisoles 0.958 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 491.182 423 7.044 731125873226245784 731117696917056282 3696 +1 C20H23NO8S [M + H]+ C20H24NO8S+ Amino acids and Peptides 0.841 Phenylpropanoids (C6-C3) 0.342 Cinnamic acid amides 0.120 Phenylpropanoids and polyketides 0.738 Cinnamic acids and derivatives 0.770 Cinnamic acid esters 0.604 Cinnamic acid esters 0.604 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Styrenes; Alcohols and polyols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organosulfonic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Cinnamic acids and derivatives; Carboxylic acid derivatives; Sulfonyls; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid esters; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Benzenesulfonyl compounds; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 438.123 423 7.045 731125870223124065 731117696958999326 3697 +1 C20H23NO8S [M + Na]+ C20H23NNaO8S+ Amino acids and Peptides 0.834 Phenylpropanoids (C6-C3) 0.367 Cinnamic acid amides 0.124 Benzenoids 0.987 Benzene and substituted derivatives 0.962 Benzenesulfonyl compounds 0.651 Benzenesulfonyl compounds 0.651 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organosulfonic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Sulfonyls; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Benzenesulfonyl compounds; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 460.105 423 7.047 731125888527066924 731117696996748066 3698 +1 C24H33NO13 [M + H]+ C24H34NO13+ Amino acids and Peptides 0.485 Amino acid glycosides 0.518 Cyanogenic glycosides 0.666 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.987 Glycosyl compounds 0.958 O-glycosyl compounds 0.929 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 544.204 423 7.056 731125905606272852 731117697034496806 3699 +1 C17H21NO5 [M + H]+ C17H22NO5+ Alkaloids 0.686 Phenylpropanoids (C6-C3) 0.754 Cinnamic acid amides 0.275 Phenylpropanoids and polyketides 0.983 Cinnamic acids and derivatives 0.989 Hydroxycinnamic acids and derivatives 0.945 Hydroxycinnamic acids and derivatives 0.945 Organic compounds; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Hydroxycinnamic acids and derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 320.150 423 7.056 731125913990686659 731117697072245546 3700 +1 C16H19NO5 [M + H]+ C16H20NO5+ Alkaloids 0.632 Phenylpropanoids (C6-C3) 0.603 Cinnamic acid amides 0.173 Benzenoids 0.992 Phenol ethers 0.908 Anisoles 0.878 Anisoles 0.878 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Lactams; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Pyrrolidones; Carboxylic acid esters; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Pyrrolidine-2-ones; N-alkylpyrrolidines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 306.134 424 7.059 731125843908060454 731117697151937330 3702 +1 C15H17NO4 [M + H]+ C15H18NO4+ Amino acids and Peptides 0.645 Phenylpropanoids (C6-C3) 0.943 Cinnamic acid amides 0.824 Phenylpropanoids and polyketides 0.961 Cinnamic acids and derivatives 0.972 Cinnamic acid esters 0.510 Cinnamic acid esters 0.510 Organic compounds; Organoheterocyclic compounds; Styrenes; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 276.124 424 7.064 731125844218438972 731117697189686070 3703 +1 C31H46O15 [M + H]+ C31H47O15+ Terpenoids 0.581 Apocarotenoids 0.490 Secoiridoid monoterpenoids 0.350 Lipids and lipid-like molecules 0.964 Saccharolipids 0.965 Saccharolipids 0.965 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 659.292 424 7.066 731125850799302039 731117697227434810 3704 +2 C17H19NO4 [M - H2O + H]+ C17H18NO3+ Alkaloids 0.997 Lysine alkaloids 0.998 Piperidine alkaloids 0.999 Organoheterocyclic compounds 1.000 Benzodioxoles 0.993 Benzodioxoles 0.993 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 284.129 424 7.069 731125917929138150 731117697265183550 3705 +2 C12H6F2N2O4 [M + Na]+ C12H6F2N2NaO4+ Alkaloids 0.558 Anthranilic acid alkaloids 0.600 Simple coumarins 0.118 Organoheterocyclic compounds 0.947 Quinolines and derivatives 0.764 Quinoline carboxylic acids 0.753 Quinoline carboxylic acids 0.753 Organic compounds; Organoheterocyclic compounds; Quinolones and derivatives; Pyridines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl fluorides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Fluoroquinolones; Carboxylic acids; Quinolines and derivatives; Pyridinecarboxylic acids and derivatives; Organofluorides; Hydroquinolines; Hydroquinolones; Pyridinecarboxylic acids; Benzenoids; Quinoline carboxylic acids; Aryl halides; Vinylogous amides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Haloquinolines; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 303.019 424 7.070 731125851327784354 731117697307126594 3706 +1 C17H20N2O4 [M + H]+ C17H21N2O4+ Alkaloids 0.824 Ornithine alkaloids 0.487 Polyamines 0.561 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.696 Amino acids and derivatives 0.689 Amino acids and derivatives 0.689 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Styrenes; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 317.150 424 7.072 731125847204783452 731117697344875334 3707 +1 C17H21NO5 [M - H2O + H]+ C17H20NO4+ Alkaloids 0.991 Lysine alkaloids 0.996 Piperidine alkaloids 0.995 Organoheterocyclic compounds 1.000 Benzodioxoles 0.968 Benzodioxoles 0.968 Organic compounds; Organoheterocyclic compounds; Styrenes; Alcohols and polyols; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary alcohols; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 1,2-diols; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 302.139 424 7.072 731125847955563903 731117697386818378 3708 +1 C41H49N3O6 [M + K]+ C41H49KN3O6+ Amino acids and Peptides 0.988 Oligopeptides 0.667 Tripeptides 0.133 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.999 Peptides 0.961 Oligopeptides 0.879 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenols; Phenethylamines; Amphetamines and derivatives; Pyrrolidines; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Pyrrolidinecarboxamides; Benzene and substituted derivatives; Alpha amino acid amides; N-acyl-alpha amino acids; Benzenoids; Phenylpropanoic acids; N-acylpyrrolidines; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Tyrosine and derivatives; Phenylalanine and derivatives; Proline and derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Oligopeptides; Chemical entities 718.324 424 7.073 731125909142071147 731117697428761422 3709 +1 C13H25NO6Si [M + Na]+ C13H25NNaO6Si+ Amino acids and Peptides 0.449 Fatty Acids and Conjugates 0.288 Halogenated fatty acids 0.100 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.988 Amino acids, peptides, and analogues 0.558 Amino acids and derivatives 0.556 Amino acids and derivatives 0.556 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Carbonyl compounds; Methyl esters; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 342.134 425 7.076 731125852359583149 731117697466510162 3710 +1 C16H19NO4 [M + H]+ C16H20NO4+ Alkaloids 0.959 Lysine alkaloids 0.767 Piperidine alkaloids 0.593 Benzenoids 0.981 Phenol ethers 0.509 Anisoles 0.557 Anisoles 0.557 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 290.139 425 7.078 731125854112802232 731117697508453206 3711 +1 C16H23NO4 [M + H]+ C16H24NO4+ Alkaloids 0.947 Lysine alkaloids 0.572 Piperidine alkaloids 0.287 Benzenoids 0.949 Phenol ethers 0.919 Anisoles 0.878 Anisoles 0.878 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 294.171 425 7.079 731125909968349057 731117697546201946 3712 +1 C16H15NO4 [M + H]+ C16H16NO4+ Alkaloids 0.981 Lysine alkaloids 0.994 Piperidine alkaloids 0.990 Organoheterocyclic compounds 1.000 Benzodioxoles 0.996 Benzodioxoles 0.996 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 286.108 425 7.081 731125922794530831 731117697583950686 3713 +1 C15H17N3O2 [M + H]+ C15H18N3O2+ Alkaloids 0.759 Tryptophan alkaloids 0.361 Simple indole alkaloids 0.266 Benzenoids 0.957 Benzenoids 0.957 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Primary carboxylic acid amides; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 272.140 425 7.083 731125858747508196 731117697621699426 3714 +1 C29H31NO7 [M + H]+ C29H32NO7+ Alkaloids 0.784 Tyrosine alkaloids 0.539 Isoquinoline alkaloids 0.299 Benzenoids 0.998 Phenol ethers 0.866 Anisoles 0.556 Anisoles 0.556 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 506.218 425 7.089 731126022090484569 731117697697196906 3716 +1 C14H15NO4 [M + H]+ C14H16NO4+ Amino acids and Peptides 0.656 Phenylpropanoids (C6-C3) 0.993 Cinnamic acid amides 0.978 Phenylpropanoids and polyketides 0.943 Cinnamic acids and derivatives 0.973 Hydroxycinnamic acids and derivatives 0.871 Hydroxycinnamic acids and derivatives 0.871 Organic compounds; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 262.108 425 7.090 731125856004433358 731117697739139950 3717 +1 C19H21NO4 [M + H]+ C19H22NO4+ Alkaloids 0.999 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Alkaloids and derivatives 0.503 Alkaloids and derivatives 0.503 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 328.155 426 7.093 731125935608129720 731117697776888690 3718 +1 C28H42O14 [M + H]+ C28H43O14+ Shikimates and Phenylpropanoids 0.511 Fatty acyl glycosides 0.634 Fatty acyl glycosides of mono- and disaccharides 0.409 Lipids and lipid-like molecules 0.897 Saccharolipids 0.821 Saccharolipids 0.821 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 603.266 426 7.095 731125918558283769 731117697818831734 3719 +1 C17H21NO4 [M + H]+ C17H22NO4+ Alkaloids 0.967 Lysine alkaloids 0.871 Piperidine alkaloids 0.724 Organoheterocyclic compounds 0.989 Piperidines 0.770 N-acylpiperidines 0.711 N-acylpiperidines 0.711 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Lactams; Piperidines; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Pyrrolidine-2-ones; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 304.155 426 7.099 731125859758335472 731117697856580474 3720 +1 C19H30N2O5 [M + H]+ C19H31N2O5+ Alkaloids 0.898 Pseudoalkaloids (transamidation) 0.127 Isoquinoline alkaloids 0.010 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.774 Alkyl aryl ethers 0.616 Alkyl aryl ethers 0.616 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Lactams; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Pyrrolidine-2-ones; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 367.223 426 7.099 731125863373825566 731117697898523518 3721 +1 C10H6Br4O3 [M + H]+ C10H7Br4O3+ Shikimates and Phenylpropanoids 0.943 Coumarins 0.669 Simple coumarins 0.537 Benzenoids 0.957 Phenols 0.578 Phenols 0.578 Organic compounds; Phenols; Organohalogen compounds; Organooxygen compounds; Alkyl bromides; Aryl bromides; Organobromides; Benzene and substituted derivatives; Benzenoids; Aryl halides; Alkyl halides; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 490.714 426 7.107 731125860517504518 731117697974020994 3722 +1 C33H38O14 [M + H]+ C33H39O14+ Shikimates and Phenylpropanoids 0.973 Lignans 0.985 Arylnaphthalene and aryltetralin lignans 0.714 Lignans, neolignans and related compounds 0.955 Lignan glycosides 0.930 Lignan glycosides 0.930 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Lignans, neolignans and related compounds; Lignan glycosides; Monosaccharides; Acetals; Secondary alcohols; Furofurans; Carbonyl compounds; Furofuran lignans; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Tetrahydrofurans; Aryltetralin lignans; Furanoid lignans; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; Phenoxy compounds; Chemical entities 659.235 427 7.114 731125914368174030 731117698011769734 3724 +1 C15H17NO5 [M + H]+ C15H18NO5+ Shikimates and Phenylpropanoids 0.839 Coumarins 0.619 Simple coumarins 0.331 Benzenoids 0.999 Phenol ethers 0.974 Anisoles 0.974 Anisoles 0.974 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; N-acylpyrrolidines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 292.119 427 7.114 731126024867113872 731117698057907082 3725 +1 C17H19NO5 [M + H]+ C17H20NO5+ Amino acids and Peptides 0.811 Phenylpropanoids (C6-C3) 0.979 Cinnamic acid amides 0.827 Phenylpropanoids and polyketides 0.995 Cinnamic acids and derivatives 0.996 Hydroxycinnamic acids and derivatives 0.855 Coumaric acids and derivatives 0.724 Coumaric acids and derivatives 0.724 Organic compounds; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Carboxylic acid imides; N-substituted carboxylic acid imides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dicarboximides; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 318.134 427 7.119 731125866716685876 731117698095655822 3726 +1 C9H12F2N2O4 [M + K]+ C9H12F2KN2O4+ Alkaloids 0.601 Anthranilic acid alkaloids 0.062 Pyridine alkaloids 0.059 Benzenoids 0.827 Benzene and substituted derivatives 0.608 Benzoic acids and derivatives 0.516 Halobenzoic acids and derivatives 0.632 Halobenzoic acids and derivatives 0.632 Organic compounds; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl fluorides; Organofluorides; Benzene and substituted derivatives; Benzenoids; Aryl halides; Halobenzoic acids and derivatives; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 289.040 427 7.119 731125872177669773 731117698133404562 3727 +1 C18H23NO6 [M + H]+ C18H24NO6+ Amino acids and Peptides 0.828 Phenylpropanoids (C6-C3) 0.975 Cinnamic acid amides 0.828 Phenylpropanoids and polyketides 0.997 Cinnamic acids and derivatives 0.997 Hydroxycinnamic acids and derivatives 0.789 Coumaric acids and derivatives 0.700 Coumaric acids and derivatives 0.700 Organic compounds; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 350.160 427 7.121 731125939290728677 731117698171153302 3728 +1 C21H28O5 [M + H]+ C21H29O5+ Terpenoids 0.992 Diterpenoids 0.897 Pimarane and Isopimarane diterpenoids 0.173 Lipids and lipid-like molecules 0.916 Prenol lipids 0.603 Diterpenoids 0.587 Diterpenoids 0.587 Organic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Diterpenoids; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 361.202 427 7.125 731126044181883953 731117698292788130 3731 +1 C27H40O11 [M + H]+ C27H41O11+ Terpenoids 0.914 Triterpenoids 0.479 Quassinoids 0.287 Lipids and lipid-like molecules 0.787 Prenol lipids 0.645 Terpene lactones 0.596 Terpene lactones 0.596 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Lactones; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Terpene lactones; Cyclic alcohols and derivatives; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 541.265 428 7.126 731125944718158104 731117698330536870 3732 +1 C18H25NO6 [M + H]+ C18H26NO6+ Alkaloids 0.902 Ornithine alkaloids 0.109 Pyrrolidine alkaloids 0.022 Benzenoids 0.987 Benzene and substituted derivatives 0.927 Methoxybenzenes 0.867 Dimethoxybenzenes 0.519 Dimethoxybenzenes 0.519 Organic compounds; Organoheterocyclic compounds; Oxazinanes; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Morpholines; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Dialkyl ethers; Carboxylic acid esters; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 352.176 428 7.128 731125909335009142 731117698372479914 3733 +4 C27H33N7O2 [M + K]+ C27H33KN7O2+ Alkaloids 0.558 Pseudoalkaloids (transamidation) 0.021 Purine alkaloids 0.010 Organic acids and derivatives 0.993 Carboxylic acids and derivatives 0.992 Amino acids, peptides, and analogues 0.613 Amino acids and derivatives 0.612 Amino acids and derivatives 0.612 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrimidines and pyrimidine derivatives; Benzoic acids and derivatives; Benzamides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Aminopyrimidines and derivatives; Diazines; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Benzene and substituted derivatives; Benzenoids; Amines; Imidolactams; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 526.234 428 7.133 731125915496441821 731117698410228654 3734 +1 C23H33NO3 [M + H]+ C23H34NO3+ Alkaloids 0.987 Tyrosine alkaloids 0.986 Isoquinoline alkaloids 0.877 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.768 Alkyl aryl ethers 0.791 Alkyl aryl ethers 0.791 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Phenols; Ethers; Organonitrogen compounds; Organooxygen compounds; Dialkylamines; Benzenoids; Amines; Secondary amines; Aralkylamines; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 372.254 428 7.134 731125907942500192 731117698452171698 3735 +1 C15H17NO5 [M + Na]+ C15H17NNaO5+ Amino acids and Peptides 0.291 Phenylpropanoids (C6-C3) 0.118 Piperidine alkaloids 0.138 Benzenoids 0.971 Phenol ethers 0.557 Phenol ethers 0.557 Organic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 314.101 428 7.134 731126052675349620 731117698489920438 3736 +1 C18H25NO6 [M + Na]+ C18H25NNaO6+ Alkaloids 0.451 Tyrosine alkaloids 0.267 Phenylethylamines 0.069 Organic acids and derivatives 0.996 Carboxylic acids and derivatives 0.990 Amino acids, peptides, and analogues 0.848 Amino acids and derivatives 0.848 Amino acids and derivatives 0.848 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Amino acids and derivatives; Dihydropyridines; Enamines; Carboxylic acid derivatives; Carboxylic acid esters; Dihydropyridinecarboxylic acids and derivatives; Carbonyl compounds; Hydropyridines; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 374.158 428 7.135 731125880218150667 731117698527669178 3737 +1 C17H21NO6 [M + H]+ C17H22NO6+ Alkaloids 0.319 Phenylpropanoids (C6-C3) 0.839 Cinnamic acid amides 0.504 Phenylpropanoids and polyketides 0.832 Cinnamic acids and derivatives 0.849 Cinnamic acids and derivatives 0.849 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carboxylic acid imides; N-substituted carboxylic acid imides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dicarboximides; Fatty Acyls; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 336.145 428 7.135 731125913315403704 731117698565417918 3738 +1 C31H48O15 [M + H]+ C31H49O15+ Fatty acids 0.930 Fatty acyl glycosides 0.938 Fatty acyl glycosides of mono- and disaccharides 0.580 Lipids and lipid-like molecules 0.966 Saccharolipids 0.841 Saccharolipids 0.841 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Disaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 661.308 428 7.138 731126065447005454 731117698607360962 3739 +1 C17H21NO6 [M + Na]+ C17H21NNaO6+ Alkaloids 0.996 Ornithine alkaloids 0.616 Tropane alkaloids 0.235 Organic acids and derivatives 0.990 Carboxylic acids and derivatives 0.991 Amino acids, peptides, and analogues 0.911 Amino acids and derivatives 0.911 Amino acids and derivatives 0.911 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 358.126 428 7.138 731125944562968845 731117698645109702 3740 +1 C13H15NO4 [M + H]+ C13H16NO4+ Alkaloids 0.876 Phenylpropanoids (C6-C3) 0.592 Cinnamic acid amides 0.228 Organoheterocyclic compounds 0.555 Benzodioxoles 0.637 Benzodioxoles 0.637 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Acetals; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 250.108 429 7.142 731125876569106153 731117698720607182 3742 +1 C27H47NO17 [M + Na]+ C27H47NNaO17+ Carbohydrates 0.702 Amino acid glycosides 0.414 Cyanogenic glycosides 0.626 Organic oxygen compounds 0.999 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.982 Disaccharides 0.576 Disaccharides 0.576 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Monoalkylamines; Carboxylic acid derivatives; Carboxylic acids; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Amines; Primary amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 680.277 429 7.143 731126028021230491 731117698758355922 3743 +1 C23H32O12 [M + H]+ C23H33O12+ Shikimates and Phenylpropanoids 0.633 Monoterpenoids 0.516 Arylnaphthalene and aryltetralin lignans 0.241 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.997 Glycosyl compounds 0.981 Phenolic glycosides 0.599 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Primary alcohols; Organooxygen compounds; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; Phenoxy compounds; Chemical entities 501.197 429 7.144 731125924291897381 731117698796104662 3744 +1 C19H28N2O6 [M + H]+ C19H29N2O6+ Alkaloids 0.673 Ornithine alkaloids 0.041 Pyrrolidine alkaloids 0.041 Benzenoids 0.992 Phenol ethers 0.996 Anisoles 0.992 Anisoles 0.992 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 381.203 429 7.151 731125883066083094 731117698833853402 3745 +1 C20H32N2O6 [M + H]+ C20H33N2O6+ Alkaloids 0.898 Tyrosine alkaloids 0.107 Phenylethylamines 0.031 Organic acids and derivatives 0.985 Carboxylic acids and derivatives 0.982 Amino acids, peptides, and analogues 0.577 Amino acids and derivatives 0.577 Amino acids and derivatives 0.577 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 397.234 429 7.156 731125919149680644 731117698875796446 3746 +1 C34H42N2O10 [M + Na]+ C34H42N2NaO10+ Alkaloids 0.857 Tyrosine alkaloids 0.569 Terpenoid alkaloids 0.123 Benzenoids 0.916 Benzene and substituted derivatives 0.792 Benzene and substituted derivatives 0.792 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 661.274 429 7.157 731125887637874465 731117698917739490 3747 +1 C13H17NO2 [M + H]+ C13H18NO2+ Alkaloids 0.375 Phenylpropanoids (C6-C3) 0.259 Cinnamic acid amides 0.148 Benzenoids 0.983 Phenols 0.655 1-hydroxy-2-unsubstituted benzenoids 0.658 1-hydroxy-2-unsubstituted benzenoids 0.658 Organic compounds; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 220.134 430 7.159 731125889017800503 731117699005819882 3749 +1 C16H21NO4 [M + H]+ C16H22NO4+ Alkaloids 0.530 Phenylpropanoids (C6-C3) 0.906 Cinnamic acid amides 0.729 Phenylpropanoids and polyketides 0.713 Cinnamic acids and derivatives 0.867 Cinnamic acids and derivatives 0.867 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 292.155 430 7.159 731125948098767173 731117698959682534 3748 +1 C22H20N2O6 [M + H]+ C22H21N2O6+ Alkaloids 0.537 Anthranilic acid alkaloids 0.090 Simple coumarins 0.187 Benzenoids 0.999 Phenol ethers 0.958 Anisoles 0.956 Anisoles 0.956 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Lactams; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 409.140 430 7.160 731125926007367739 731117699047762926 3750 +1 C11H8O4 [M + H]+ C11H9O4+ Shikimates and Phenylpropanoids 0.633 Coumarins 0.685 Chromones 0.787 Organoheterocyclic compounds 0.982 Benzopyrans 0.917 1-benzopyrans 0.916 Chromones 0.517 Chromones 0.517 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Chromones; Ethers; Organooxygen compounds; Pyranones and derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 205.050 430 7.161 731125947066968366 731117699089705970 3751 +1 C30H36N2O11 [M + H]+ C30H37N2O11+ Polyketides 0.583 Polycyclic aromatic polyketides 0.377 Depsides and depsidones 0.183 Organic acids and derivatives 0.994 Carboxylic acids and derivatives 0.952 Amino acids, peptides, and analogues 0.605 Amino acids and derivatives 0.603 N-acyl-alpha amino acids and derivatives 0.566 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ketones; Alcohols and polyols; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acid esters; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Methyl esters; Aryl ketones; Vinylogous acids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 601.240 430 7.162 731125893988050750 731117699131649014 3752 +1 C29H31NO6 [M + H]+ C29H32NO6+ Alkaloids 0.977 Tyrosine alkaloids 0.948 Isoquinoline alkaloids 0.825 Organoheterocyclic compounds 0.988 Benzopyrans 0.776 1-benzopyrans 0.745 1-benzopyrans 0.745 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Phenols; Ethers; Phenylpropanoids and polyketides; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tetrahydroisoquinolines; 1-benzopyrans; Aralkylamines; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 490.223 430 7.162 731125926326134854 731117699173592058 3753 +1 C12H14O4 [M + H]+ C12H15O4+ Shikimates and Phenylpropanoids 0.437 Coumarins 0.374 Simple coumarins 0.227 Benzenoids 0.991 Phenol ethers 0.981 Anisoles 0.979 Anisoles 0.979 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 223.097 430 7.162 731125910303893398 731117699211340798 3754 +1 C30H36N2O11 [M + Na]+ C30H36N2NaO11+ Amino acids and Peptides 0.431 Macrolides 0.137 Simple coumarins 0.039 Benzenoids 0.984 Phenol ethers 0.754 Anisoles 0.674 Anisoles 0.674 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 623.222 430 7.163 731126031766743993 731117699249089538 3755 +1 C26H28N2O5 [M + H]+ C26H29N2O5+ Alkaloids 0.398 Flavonoids 0.070 Piperidine alkaloids 0.130 Organoheterocyclic compounds 0.998 Benzopyrans 0.552 1-benzopyrans 0.555 1-benzopyrans 0.555 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Piperidines; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; 1-benzopyrans; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 449.208 430 7.168 731125923071354906 731117699286838278 3756 +1 C17H21NO5 [M + Na]+ C17H21NNaO5+ Alkaloids 0.925 Lysine alkaloids 0.733 Piperidine alkaloids 0.653 Phenylpropanoids and polyketides 0.816 Cinnamic acids and derivatives 0.856 Hydroxycinnamic acids and derivatives 0.612 Hydroxycinnamic acids and derivatives 0.612 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 342.132 430 7.173 731125925801846832 731117699328781322 3757 +1 C28H41NO16 [M + H]+ C28H42NO16+ Amino acids and Peptides 0.823 Amino acid glycosides 0.810 Cyanogenic glycosides 0.931 Lipids and lipid-like molecules 0.760 Saccharolipids 0.892 Saccharolipids 0.892 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 648.251 430 7.174 731125930793068670 731117699366530062 3758 +1 C17H21NO5 [M + H]+ C17H22NO5+ Alkaloids 0.516 Phenylpropanoids (C6-C3) 0.875 Cinnamic acid amides 0.636 Phenylpropanoids and polyketides 0.974 Cinnamic acids and derivatives 0.982 Hydroxycinnamic acids and derivatives 0.917 Hydroxycinnamic acids and derivatives 0.917 Organic compounds; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 320.150 431 7.178 731125931384465547 731117699412667410 3759 +1 C18H24N2O8 [M + H]+ C18H25N2O8+ Amino acids and Peptides 0.632 Tyrosine alkaloids 0.065 Cyanogenic glycosides 0.085 Benzenoids 0.844 Phenol ethers 0.606 Anisoles 0.607 Anisoles 0.607 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 397.161 431 7.183 731125963860961683 731117699450416150 3760 +1 C18H14N2O6 [M + H]+ C18H15N2O6+ Shikimates and Phenylpropanoids 0.622 Coumarins 0.678 Simple coumarins 0.528 Phenylpropanoids and polyketides 0.589 Coumarins and derivatives 0.704 Pyranocoumarins 0.772 Angular pyranocoumarins 0.739 Angular pyranocoumarins 0.739 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Pyridines and derivatives; Benzopyrans; Coumarins and derivatives; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Monoalkylamines; Pyranones and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Ketene acetals; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Amines; Primary amines; 1-benzopyrans; Pyranocoumarins; Angular pyranocoumarins; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Vinylogous amides; Vinylogous esters; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 355.093 431 7.184 731125933372565654 731117699492359194 3761 +1 C16H21NO5 [M + H]+ C16H22NO5+ Alkaloids 0.692 Cyclic polyketides 0.173 Simple coumarins 0.079 Benzenoids 0.992 Phenol ethers 0.947 Anisoles 0.935 Anisoles 0.935 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Phenol ethers; Benzenoids; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 308.150 431 7.191 731125936811894979 731117699534302238 3762 +2 C15H16O3 [M + H3N + H]+ C15H20NO3+ Shikimates and Phenylpropanoids 0.943 Styrylpyrones 0.643 Kavalactones and derivatives 0.648 Benzenoids 0.970 Phenol ethers 0.580 Phenol ethers 0.580 Organic compounds; Alkyl aryl ethers; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 262.144 432 7.192 731125927135635538 731117699572050978 3763 +1 C17H13NO5 [M + H]+ C17H14NO5+ Alkaloids 1.000 Tyrosine alkaloids 0.974 Aporphine alkaloids 0.886 Alkaloids and derivatives 0.842 Aristolactams 0.993 Aristolactams 0.993 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Phenanthrenes and derivatives; Alkyl aryl ethers; Phenols; Anisoles; Lactams; Indoles and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Isoindoles and derivatives; Isoindolones; Phenol ethers; Benzenoids; Isoindolines; Aristolactams; Phenanthrols; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 312.087 432 7.192 731125952070773083 731117699609799718 3764 +1 C17H19NO3 [M + H]+ C17H20NO3+ Alkaloids 0.312 Phenylpropanoids (C6-C3) 0.272 Cinnamic acid amides 0.589 Benzenoids 1.000 Phenols 0.997 Benzenediols 0.999 Catechols 1.000 N-acyldopamines 0.998 Organic compounds; Phenols; Catechols; Catecholamines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Benzenediols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; N-acyldopamines; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 286.144 432 7.193 731125937290045646 731117699647548458 3765 +1 C36H36N2O8 [M + H]+ C36H37N2O8+ Shikimates and Phenylpropanoids 0.341 Lignans 0.693 Neolignans 0.101 Lignans, neolignans and related compounds 0.832 Aryltetralin lignans 0.944 Aryltetralin lignans 0.944 Organic compounds; Naphthalenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Lignans, neolignans and related compounds; Secondary carboxylic acid amides; Carbonyl compounds; Naphthalenecarboxylic acids and derivatives; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryltetralin lignans; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 625.256 432 7.193 731126048791424071 731117699685297198 3766 +1 C15H19NO3 [M - H2O + H]+ C15H18NO2+ Alkaloids 0.993 Tyrosine alkaloids 0.291 Piperidine alkaloids 0.449 Benzenoids 0.998 Phenol ethers 0.983 Anisoles 0.974 Anisoles 0.974 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 244.133 432 7.194 731125935490689186 731117699723045938 3767 +1 C19H26N2O3 [M + H]+ C19H27N2O3+ Alkaloids 0.915 Tyrosine alkaloids 0.767 Phenylethylamines 0.399 Benzenoids 0.999 Phenols 0.901 Benzenediols 0.842 Catechols 0.913 Catecholamines and derivatives 0.765 Organic compounds; Phenols; Catechols; Catecholamines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Benzenediols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Aralkylamines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 331.202 432 7.194 731125952750250342 731117700805176374 3768 +1 C19H28N2O5 [M + H]+ C19H29N2O5+ Amino acids and Peptides 0.276 Coumarins 0.066 Pyrrolidine alkaloids 0.008 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.994 Amino acids, peptides, and analogues 0.556 Amino acids and derivatives 0.556 Amino acids and derivatives 0.556 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Lactams; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Pyrrolidones; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Pyrrolidine-2-ones; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 365.208 432 7.195 731125956948748657 731117700847119418 3769 +1 C17H17NO3 [M + H]+ C17H18NO3+ Alkaloids 0.330 Flavonoids 0.019 Dipeptides 0.004 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.597 Alkyl aryl ethers 0.621 Alkyl aryl ethers 0.621 Organic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 284.129 432 7.195 731125950627932496 731117700884868158 3770 +1 C29H34N2O10 [M + Na]+ C29H34N2NaO10+ Amino acids and Peptides 0.504 Coumarins 0.225 Simple coumarins 0.081 Organic acids and derivatives 0.996 Carboxylic acids and derivatives 0.982 Amino acids, peptides, and analogues 0.559 Amino acids and derivatives 0.559 Alpha amino acids and derivatives 0.565 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Lactones; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 593.212 432 7.196 731125966138468766 731117700922616898 3771 +1 C19H37NO10 [M + H]+ C19H38NO10+ Amino acids and Peptides 0.977 Amino acid glycosides 0.994 Cyanogenic glycosides 0.996 Lipids and lipid-like molecules 0.825 Saccharolipids 0.654 Saccharolipids 0.654 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Monocarboxylic acids and derivatives; Carboxylic acids; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Fatty Acyls; Saccharolipids; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 440.250 432 7.196 731125941513709808 731117700960365638 3772 +1 C19H23NO5 [M + H]+ C19H24NO5+ Alkaloids 0.993 Lysine alkaloids 0.996 Piperidine alkaloids 0.999 Organoheterocyclic compounds 1.000 Benzodioxoles 0.996 Benzodioxoles 0.996 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 346.166 432 7.197 731125930289752179 731117700998114378 3773 +1 C29H34N2O10 [M + H]+ C29H35N2O10+ Amino acids and Peptides 0.418 Coumarins 0.665 Simple coumarins 0.406 Benzenoids 0.949 Benzene and substituted derivatives 0.622 Benzene and substituted derivatives 0.622 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 571.230 432 7.197 731125938871298267 731117701040057422 3774 +1 C16H17NO3 [M + H]+ C16H18NO3+ Alkaloids 0.425 Anthranilic acid alkaloids 0.036 Anthranillic acid derivatives 0.145 Benzenoids 1.000 Benzene and substituted derivatives 0.999 Benzoic acids and derivatives 0.991 Benzamides 0.978 N-benzylbenzamides 0.839 Organic compounds; Alcohols and polyols; Benzoic acids and derivatives; Benzamides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary alcohols; Secondary carboxylic acid amides; Benzene and substituted derivatives; Benzenoids; N-benzylbenzamides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 272.129 432 7.197 731125930163923048 731117701077806162 3775 +1 C23H26O7 [M + H]+ C23H27O7+ Shikimates and Phenylpropanoids 0.997 Lignans 0.995 Furofuranoid lignans 0.668 Lignans, neolignans and related compounds 0.866 Furanoid lignans 0.899 Furofuran lignans 0.735 Furofuran lignans 0.735 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Furofurans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 415.176 432 7.198 731126058882919599 731117701161692250 3777 +1 C36H45N5O13 [M + H]+ C36H46N5O13+ Alkaloids 0.481 Lignans 0.600 Arylnaphthalene and aryltetralin lignans 0.395 Lignans, neolignans and related compounds 0.607 Lignan glycosides 0.699 Lignan glycosides 0.699 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Lignans, neolignans and related compounds; Hexoses; Lignan glycosides; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 756.308 432 7.198 731126059260406971 731117701123943510 3776 +1 C38H36N2O11 [M + H]+ C38H37N2O11+ Alkaloids 0.483 Tyrosine alkaloids 0.388 Anthraquinones and anthrones 0.231 Benzenoids 1.000 Naphthalenes 0.588 Naphthalenecarboxylic acids and derivatives 0.633 Naphthalenecarboxylic acids and derivatives 0.633 Organic compounds; Naphthalenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Naphthalenecarboxylic acids and derivatives; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 697.240 432 7.199 731126082790452595 731117701203635294 3778 +2 C19H37N5O11 [M + K]+ C19H37KN5O11+ Carbohydrates 0.866 Amino acid glycosides 0.780 Cyanogenic glycosides 0.891 Lipids and lipid-like molecules 0.503 Saccharolipids 0.535 Saccharolipids 0.535 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 550.214 432 7.206 731125941975083259 731117701279132774 3780 +1 C17H21NO6 [M + H]+ C17H22NO6+ Alkaloids 0.662 Ornithine alkaloids 0.844 Tropane alkaloids 0.121 Phenylpropanoids and polyketides 0.447 Cinnamic acids and derivatives 0.633 Cinnamic acids and derivatives 0.633 Organic compounds; Organoheterocyclic compounds; Styrenes; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 336.145 432 7.206 731125946056141091 731117701241384034 3779 +1 C17H29NO2 [M + H]+ C17H30NO2+ Alkaloids 0.535 Pseudoalkaloids (transamidation) 0.332 Piperidine alkaloids 0.346 Lipids and lipid-like molecules 0.553 Lipids and lipid-like molecules 0.553 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 280.228 433 7.209 731125943732496646 731117701337853034 3781 +1 C27H36O12 [M + H]+ C27H37O12+ Terpenoids 0.963 Sesquiterpenoids 0.341 Secoiridoid monoterpenoids 0.292 Lipids and lipid-like molecules 0.916 Prenol lipids 0.851 Terpene glycosides 0.634 Terpene glycosides 0.634 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Lactones; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 553.229 433 7.209 731125963185678728 731117701379796078 3782 +1 C38H40N2O10 [M + H]+ C38H41N2O10+ Shikimates and Phenylpropanoids 0.348 Lignans 0.722 Arylnaphthalene and aryltetralin lignans 0.102 Lignans, neolignans and related compounds 0.890 Aryltetralin lignans 0.992 Aryltetralin lignans 0.992 Organic compounds; Naphthalenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Lignans, neolignans and related compounds; Secondary carboxylic acid amides; Carbonyl compounds; Naphthalenecarboxylic acids and derivatives; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryltetralin lignans; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 685.277 433 7.210 731125974808095181 731117701438516338 3783 +1 C38H40N2O10 [M + Na]+ C38H40N2NaO10+ Alkaloids 0.483 Tyrosine alkaloids 0.790 Isoquinoline alkaloids 0.164 Lignans, neolignans and related compounds 0.638 Aryltetralin lignans 0.821 Aryltetralin lignans 0.821 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Lignans, neolignans and related compounds; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryltetralin lignans; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 707.258 433 7.212 731125982366231052 731117701484653686 3784 +1 C14H15NO4 [M + H]+ C14H16NO4+ Alkaloids 0.647 Lysine alkaloids 0.218 Piperidine alkaloids 0.292 Organoheterocyclic compounds 1.000 Benzodioxoles 0.992 Benzodioxoles 0.992 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 262.108 433 7.219 731126023743040367 731117701564345470 3786 +1 C28H28N2O8 [M + H]+ C28H29N2O8+ Shikimates and Phenylpropanoids 0.469 Coumarins 0.560 Simple coumarins 0.361 Organic acids and derivatives 0.991 Carboxylic acids and derivatives 0.969 Amino acids, peptides, and analogues 0.761 Amino acids and derivatives 0.760 Alpha amino acids and derivatives 0.510 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Lactones; Alpha amino acids and derivatives; Furans; Pyrans; Benzopyrans; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzofurans; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Pyranones and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 521.193 433 7.219 731126038796397594 731117701602094210 3787 +1 C15H18O5 [M + H]+ C15H19O5+ Polyketides 0.841 Cyclic polyketides 0.288 Azaphilones 0.145 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbonyl compounds 0.781 Ketones 0.617 Cyclic ketones 0.565 Organic compounds; Organoheterocyclic compounds; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Cyclic ketones; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 279.123 433 7.220 731126094794550831 731117701639842950 3788 +1 C21H35NO7 [M + H]+ C21H36NO7+ Amino acids and Peptides 0.652 Lysine alkaloids 0.360 Piperidine alkaloids 0.412 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.991 Monosaccharides 0.974 Hexoses 0.840 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 414.249 433 7.221 731125947482204473 731117701677591690 3789 +1 C19H21NO4 [M + H]+ C19H22NO4+ Alkaloids 0.998 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 328.155 434 7.225 731125961298241916 731117701719534734 3790 +1 C15H15ClN2O5S [M + H]+ C15H16ClN2O5S+ Amino acids and Peptides 0.617 β-lactams 0.895 Cephalosporins 0.157 Organic acids and derivatives 0.980 Carboxylic acids and derivatives 0.964 Amino acids, peptides, and analogues 0.804 Amino acids and derivatives 0.803 Alpha amino acids and derivatives 0.594 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Amino acids, peptides, and analogues; Halobenzenes; Alpha amino acids and derivatives; Thiazines; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Aryl chlorides; Carboxylic acid derivatives; Chlorobenzenes; Monocarboxylic acids and derivatives; Carboxylic acid esters; Organochlorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 371.046 434 7.229 731126061227535576 731117701757283474 3791 +1 C16H17NO3 [M - H2O + H]+ C16H16NO2+ Alkaloids 0.472 Small peptides 0.137 Anthranillic acid derivatives 0.434 Benzenoids 1.000 Benzene and substituted derivatives 0.999 Benzoic acids and derivatives 0.984 Benzamides 0.981 N-benzylbenzamides 0.564 Organic compounds; Alcohols and polyols; Benzoic acids and derivatives; Benzamides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-benzylbenzamides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 254.118 434 7.235 731126095075569210 731117701795032214 3792 +1 C16H21NO5 [M + H]+ C16H22NO5+ Alkaloids 0.979 Ornithine alkaloids 0.998 Pyrrolidine alkaloids 0.998 Benzenoids 0.995 Phenol ethers 0.988 Anisoles 0.950 Anisoles 0.950 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 308.150 434 7.236 731126101765484165 731117701870529694 3794 +1 C16H17NO3 [M + Na]+ C16H17NNaO3+ Alkaloids 0.965 Tryptophan alkaloids 0.291 Simple indole alkaloids 0.659 Benzenoids 0.975 Benzene and substituted derivatives 0.747 Benzene and substituted derivatives 0.747 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 294.111 434 7.236 731125967614863804 731117701946027174 3796 +1 C19H25NO5 [M + H]+ C19H26NO5+ Alkaloids 0.998 Lysine alkaloids 0.999 Piperidine alkaloids 0.999 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 348.181 434 7.236 731125997096626845 731117701908278434 3795 +1 C24H28O7 [M + H]+ C24H29O7+ Shikimates and Phenylpropanoids 0.998 Lignans 0.999 Furofuranoid lignans 0.860 Lignans, neolignans and related compounds 0.918 Furanoid lignans 0.924 Furofuran lignans 0.865 Furofuran lignans 0.865 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Furofurans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 429.192 434 7.238 731126113392094915 731117701987970218 3797 +1 C24H32O11 [M + H3N + H]+ C24H36NO11+ Terpenoids 0.965 Sesquiterpenoids 0.729 Guaiane sesquiterpenoids 0.154 Lipids and lipid-like molecules 0.912 Prenol lipids 0.881 Terpene glycosides 0.619 Terpene glycosides 0.619 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Lactones; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Gamma butyrolactones; Terpene lactones; Monosaccharides; Sesquiterpene lactones; Sesquiterpenoids; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 514.229 434 7.238 731125966264297898 731117702029913262 3798 +1 C19H23NO4 [M + H]+ C19H24NO4+ Alkaloids 0.998 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 330.171 434 7.239 731126126436380466 731117702071856306 3799 +1 C15H20O3 [M + H]+ C15H21O3+ Terpenoids 0.996 Sesquiterpenoids 0.991 Valerenane sesquiterpenoids 0.253 Lipids and lipid-like molecules 0.907 Prenol lipids 0.905 Terpene lactones 0.669 Sesquiterpene lactones 0.669 Sesquiterpene lactones 0.669 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Terpene lactones; Sesquiterpene lactones; Sesquiterpenoids; Carbonyl compounds; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 249.149 434 7.239 731125969040927174 731117702117993654 3800 +1 C24H32O11 [M + Na]+ C24H32NaO11+ Shikimates and Phenylpropanoids 0.816 Sesquiterpenoids 0.178 Secoiridoid monoterpenoids 0.095 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.996 Glycosyl compounds 0.874 O-glycosyl compounds 0.907 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; 1,3-dicarbonyl compounds; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 519.184 434 7.239 731125983091845655 731117702155742394 3801 +1 C24H32O11 [M + H]+ C24H33O11+ Terpenoids 0.960 Sesquiterpenoids 0.743 Guaiane sesquiterpenoids 0.201 Lipids and lipid-like molecules 0.927 Prenol lipids 0.889 Terpene glycosides 0.563 Terpene glycosides 0.563 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Lactones; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Gamma butyrolactones; Terpene lactones; Monosaccharides; Sesquiterpene lactones; Sesquiterpenoids; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; O-glycosyl compounds; Polyols; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 497.202 434 7.240 731125977370814947 731117702197685438 3802 +1 C26H39NO9 [M + H]+ C26H40NO9+ Alkaloids 0.200 Tyrosine alkaloids 0.518 Isoquinoline alkaloids 0.101 Benzenoids 0.834 Phenol ethers 0.756 Anisoles 0.713 Anisoles 0.713 Organic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Dialkyl ethers; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 510.271 434 7.241 731126160062115873 731117702239628482 3803 +1 C24H32O11 [M - H4O2 + H]+ C24H29O9+ Terpenoids 0.684 Sesquiterpenoids 0.371 Secoiridoid monoterpenoids 0.146 Lipids and lipid-like molecules 0.782 Prenol lipids 0.632 Terpene glycosides 0.520 Terpene glycosides 0.520 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Lactones; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 461.181 434 7.241 731126173039292618 731117702277377222 3804 +1 C17H20N2O3 [M + H]+ C17H21N2O3+ Alkaloids 0.718 Nicotinic acid alkaloids 0.551 Pyridine alkaloids 0.548 Benzenoids 0.993 Phenol ethers 0.981 Anisoles 0.963 Anisoles 0.963 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 301.155 435 7.243 731126175027392763 731117702315125962 3805 +2 C12H14N2O3 [M + H]+ C12H15N2O3+ Alkaloids 0.492 Small peptides 0.309 Quinazoline alkaloids 0.184 Benzenoids 0.925 Benzenoids 0.925 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 235.108 435 7.243 731125986812193326 731117702352874702 3806 +1 C28H29N3O5 [M + H]+ C28H30N3O5+ Amino acids and Peptides 0.436 Small peptides 0.345 Dipeptides 0.105 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.994 Amino acids, peptides, and analogues 0.739 Amino acids and derivatives 0.731 N-acyl-alpha amino acids and derivatives 0.801 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Benzamides; Hippuric acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Fatty Acyls; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 488.218 435 7.243 731125988435388984 731117702390623442 3807 +1 C36H38N2O9 [M + H]+ C36H39N2O9+ Alkaloids 0.350 Lignans 0.409 Cinnamic acid amides 0.101 Lignans, neolignans and related compounds 0.688 Aryltetralin lignans 0.722 Aryltetralin lignans 0.722 Organic compounds; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Lignans, neolignans and related compounds; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Aryltetralin lignans; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 643.266 435 7.251 731126278479901885 731117702470315226 3809 +1 C15H21NO3 [M + H]+ C15H22NO3+ Alkaloids 0.992 Pseudoalkaloids (transamidation) 0.349 Capsaicins and Capsaicinoids 0.450 Benzenoids 1.000 Phenol ethers 0.998 Anisoles 0.994 Anisoles 0.994 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 264.160 435 7.254 731125978419390965 731117702512258270 3810 +1 C18H27NO2 [M + H]+ C18H28NO2+ Alkaloids 0.999 Tyrosine alkaloids 1.000 Isoquinoline alkaloids 0.971 Organoheterocyclic compounds 0.807 Tetrahydroisoquinolines 0.814 Tetrahydroisoquinolines 0.814 Organic compounds; Organoheterocyclic compounds; Phenols; Catechols; Organonitrogen compounds; Organooxygen compounds; Benzenediols; Dialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Secondary amines; Tetrahydroisoquinolines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 290.212 435 7.255 731125991274932803 731117702550007010 3811 +2 C21H23N5O4 [M + H]+ C21H24N5O4+ Carbohydrates 0.560 Nucleosides 0.692 Purine nucleosides 0.294 Nucleosides, nucleotides, and analogues 0.768 Purine nucleosides 0.564 Purine nucleosides 0.564 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Imidazoles; Alcohols and polyols; Benzoic acids and derivatives; Benzamides; Purines and purine derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Nucleosides, nucleotides, and analogues; Pyrimidones; Benzoyl derivatives; Organooxygen compounds; Azoles; Carboxylic acid amides; Purine nucleosides; Carboxylic acid derivatives; Diazines; Imidazopyrimidines; Benzene and substituted derivatives; Substituted imidazoles; N-substituted imidazoles; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 410.182 436 7.262 731125981909051905 731117702587755750 3812 +1 C18H20O8 [M - H2O + H]+ C18H19O7+ Shikimates and Phenylpropanoids 0.948 Phenolic acids (C6-C1) 0.973 Simple phenolic acids 0.920 Benzenoids 0.998 Benzene and substituted derivatives 0.998 Benzoic acids and derivatives 0.992 Benzoic acid esters 0.988 Benzoic acid esters 0.988 Organic compounds; Alcohols and polyols; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Cyclic alcohols and derivatives; Benzoic acid esters; Secondary alcohols; Tertiary alcohols; Benzene and substituted derivatives; Polyols; Benzenoids; Cyclitols and derivatives; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 347.113 436 7.264 731125983263812130 731117702625504490 3813 +1 C16H16O6 [M + H]+ C16H17O6+ Shikimates and Phenylpropanoids 0.869 Phenolic acids (C6-C1) 0.766 Simple phenolic acids 0.833 Benzenoids 0.997 Benzene and substituted derivatives 0.993 Benzoic acids and derivatives 0.984 Benzoic acid esters 0.974 Benzoic acid esters 0.974 Organic compounds; Alcohols and polyols; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Benzoic acid esters; Secondary alcohols; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 305.103 436 7.264 731126001156713167 731117702701001970 3815 +1 C18H20O8 [M + Na]+ C18H20NaO8+ Shikimates and Phenylpropanoids 0.973 Phenolic acids (C6-C1) 0.964 Simple phenolic acids 0.907 Benzenoids 0.997 Benzene and substituted derivatives 0.996 Benzoic acids and derivatives 0.987 Benzoic acid esters 0.980 Benzoic acid esters 0.980 Organic compounds; Alcohols and polyols; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Cyclic alcohols and derivatives; Benzoic acid esters; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cyclitols and derivatives; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 387.106 436 7.264 731126001462897371 731117702663253230 3814 +1 C25H31NO7 [M + H]+ C25H32NO7+ Alkaloids 0.973 Lysine alkaloids 0.929 Piperidine alkaloids 0.969 Phenylpropanoids and polyketides 0.603 Cinnamic acids and derivatives 0.632 Cinnamic acids and derivatives 0.632 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 458.218 436 7.264 731126021201292083 731117702738750710 3816 +1 C15H17NO4 [M + H]+ C15H18NO4+ Alkaloids 0.894 Lysine alkaloids 0.495 Piperidine alkaloids 0.172 Organoheterocyclic compounds 0.998 Benzodioxoles 0.936 Benzodioxoles 0.936 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Pyrrolidines; Ethers; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Acetals; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 276.124 436 7.271 731126019733285672 731117702881357050 3817 +1 C27H38O12 [M + H]+ C27H39O12+ Terpenoids 0.948 Sesquiterpenoids 0.517 Guaiane sesquiterpenoids 0.136 Lipids and lipid-like molecules 0.935 Prenol lipids 0.868 Terpene glycosides 0.724 Terpene glycosides 0.724 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Lactones; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Carboxylic acid derivatives; Carboxylic acid esters; Terpene lactones; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 555.244 436 7.272 731125995276298863 731117702923300094 3818 +1 C19H23NO5 [M + H]+ C19H24NO5+ Alkaloids 0.997 Lysine alkaloids 0.998 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 346.166 436 7.272 731125998287809220 731117702961048834 3819 +1 C16H16Cl2O7 [M + H]+ C16H17Cl2O7+ Polyketides 0.994 Aromatic polyketides 0.990 Depsides and depsidones 0.982 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.895 Diarylethers 0.679 Diarylethers 0.679 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organooxygen compounds; Aryl chlorides; Carboxylic acid derivatives; Carboxylic acid esters; Organochlorides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Diarylethers; Aryl halides; Dioxepines; 1,4-dioxepines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 391.036 436 7.274 731126065522502937 731117702998797574 3820 +1 C15H17NO5 [M + H]+ C15H18NO5+ Shikimates and Phenylpropanoids 0.332 Coumarins 0.484 Simple coumarins 0.436 Organic acids and derivatives 0.990 Carboxylic acids and derivatives 0.977 Amino acids, peptides, and analogues 0.819 Amino acids and derivatives 0.819 Alpha amino acids and derivatives 0.812 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Lactones; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 292.119 437 7.275 731125993690851940 731117703036546314 3821 +1 C16H17NO4 [M + H]+ C16H18NO4+ Alkaloids 0.289 Lysine alkaloids 0.653 Piperidine alkaloids 0.638 Phenylpropanoids and polyketides 0.561 Cinnamic acids and derivatives 0.668 Cinnamic acids and derivatives 0.668 Organic compounds; Organoheterocyclic compounds; Styrenes; Oxazinanes; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Morpholines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Dialkyl ethers; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 288.124 437 7.277 731126069012163900 731117703074295054 3822 +1 C15H17NO5 [M + Na]+ C15H17NNaO5+ Amino acids and Peptides 0.361 Small peptides 0.256 Pyrrolidine alkaloids 0.524 Organic acids and derivatives 0.980 Carboxylic acids and derivatives 0.962 Amino acids, peptides, and analogues 0.753 Amino acids and derivatives 0.752 Alpha amino acids and derivatives 0.532 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 314.101 437 7.280 731126063949638894 731117703116238098 3823 +2 C26H31FN2O5 [M + H]+ C26H32FN2O5+ Alkaloids 0.739 Tyrosine alkaloids 0.769 Isoquinoline alkaloids 0.405 Benzenoids 1.000 Phenol ethers 0.949 Anisoles 0.936 Anisoles 0.936 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Alkyl aryl ethers; Anisoles; Ethers; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Organofluorides; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aryl halides; Aralkylamines; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 471.229 437 7.281 731126086410137025 731117703153986838 3824 +1 C29H34N6O6 [M + Na]+ C29H34N6NaO6+ Amino acids and Peptides 0.713 Oligopeptides 0.835 Cyclic peptides 0.167 Organic acids and derivatives 0.994 Carboxylic acids and derivatives 0.981 Amino acids, peptides, and analogues 0.851 Amino acids and derivatives 0.840 N-acyl-alpha amino acids and derivatives 0.595 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Lactams; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Diazines; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 585.245 437 7.282 731126091346832897 731117703191735578 3825 +1 C11H14FNO4 [M + Na]+ C11H14FNNaO4+ Amino acids and Peptides 0.412 Small peptides 0.235 Aminoacids 0.067 Organic acids and derivatives 0.985 Carboxylic acids and derivatives 0.977 Amino acids, peptides, and analogues 0.640 Amino acids and derivatives 0.640 Amino acids and derivatives 0.640 Organic compounds; Amino acids, peptides, and analogues; Halobenzenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Alkyl fluorides; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Monocarboxylic acids and derivatives; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Alkyl halides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 266.079 437 7.283 731125995347602042 731117703225290014 3826 +1 C14H13NO3 [M + H]+ C14H14NO3+ Amino acids and Peptides 0.704 Phenylpropanoids (C6-C3) 0.971 Cinnamic acid amides 0.994 Phenylpropanoids and polyketides 0.938 Cinnamic acids and derivatives 0.976 Hydroxycinnamic acids and derivatives 0.734 Hydroxycinnamic acids and derivatives 0.734 Organic compounds; Organoheterocyclic compounds; Styrenes; Furans; Phenols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 244.097 437 7.284 731125996308097681 731117703263038754 3827 +1 C8H9F2NO4S [M + H]+ C8H10F2NO4S+ Amino acids and Peptides 0.216 Small peptides 0.103 Aminoacids 0.077 Benzenoids 0.877 Benzene and substituted derivatives 0.884 Benzenesulfonamides 0.560 Benzenesulfonamides 0.560 Organic compounds; Organosulfur compounds; Benzenesulfonamides; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organosulfonic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Alkyl fluorides; Sulfonyls; Organofluorides; Organosulfonamides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Alkyl halides; Aminosulfonyl compounds; Organic oxides; Hydrocarbon derivatives; Benzenesulfonyl compounds; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 254.029 437 7.286 731126003002206950 731117703304981798 3828 +1 C36H36N2O8 [M + H]+ C36H37N2O8+ Shikimates and Phenylpropanoids 0.300 Lignans 0.435 Neolignans 0.063 Lignans, neolignans and related compounds 0.786 Aryltetralin lignans 0.885 Aryltetralin lignans 0.885 Organic compounds; Naphthalenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Lignans, neolignans and related compounds; Secondary carboxylic acid amides; Carbonyl compounds; Naphthalenecarboxylic acids and derivatives; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryltetralin lignans; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 625.256 437 7.287 731126187077628277 731117703342730538 3829 +1 C12H12O4 [M + H]+ C12H13O4+ Shikimates and Phenylpropanoids 0.902 Phenylpropanoids (C6-C3) 0.507 Cinnamic acids and derivatives 0.260 Benzenoids 0.998 Phenol ethers 0.985 Anisoles 0.984 Anisoles 0.984 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 221.081 437 7.287 731126012628134652 731117703384673582 3830 +2 C11H16FNO4 [M + Na]+ C11H16FNNaO4+ Amino acids and Peptides 0.612 Small peptides 0.492 Phenylethylamines 0.469 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.995 Amino acids, peptides, and analogues 0.891 Amino acids and derivatives 0.891 Amino acids and derivatives 0.891 Organic compounds; Amino acids, peptides, and analogues; Halobenzenes; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Monocarboxylic acids and derivatives; Carboxylic acids; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Aryl halides; Aralkylamines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 268.095 437 7.287 731126014792395528 731117703426616626 3831 +1 C17H19NO6 [M + H]+ C17H20NO6+ Amino acids and Peptides 0.627 Phenylpropanoids (C6-C3) 0.941 Cinnamic acid amides 0.690 Phenylpropanoids and polyketides 0.990 Cinnamic acids and derivatives 0.987 Cinnamic acids and derivatives 0.987 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyridines and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid imides; N-substituted carboxylic acid imides; Carbonyl compounds; Hydropyridines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dicarboximides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 334.129 437 7.288 731126021276789566 731117703464365366 3832 +1 C14H15NO3 [M + H]+ C14H16NO3+ Alkaloids 0.323 Lysine alkaloids 0.198 Piperidine alkaloids 0.267 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.898 Alkyl aryl ethers 0.874 Alkyl aryl ethers 0.874 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 246.113 437 7.288 731126021553613641 731117703502114106 3833 +1 C32H33N3O6 [M + H]+ C32H34N3O6+ Alkaloids 0.492 Anthranilic acid alkaloids 0.037 Isoquinoline alkaloids 0.020 Organic acids and derivatives 0.996 Carboxylic acids and derivatives 0.989 Amino acids, peptides, and analogues 0.706 Amino acids and derivatives 0.705 Alpha amino acids and derivatives 0.604 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Benzamides; Piperazines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Diazinanes; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 556.245 437 7.289 731126016629500690 731117703539862846 3834 +1 C15H14N2O2 [M + H]+ C15H15N2O2+ Alkaloids 0.940 Anthranilic acid alkaloids 0.241 Pyridine alkaloids 0.155 Benzenoids 0.991 Phenol ethers 0.880 Anisoles 0.894 Anisoles 0.894 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 255.113 438 7.293 731126019670371102 731117703619554630 3836 +1 C9H11F2N3O3 [M + K]+ C9H11F2KN3O3+ Alkaloids 0.314 Small peptides 0.260 Aminoacids 0.157 Organohalogen compounds 0.999 Aryl halides 0.870 Aryl fluorides 0.892 Aryl fluorides 0.892 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl fluorides; Organofluorides; Aryl halides; Vinylogous amides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 286.041 438 7.293 731126033897450436 731117703661497674 3837 +1 C18H16F3N3O [M + K]+ C18H16F3KN3O+ Alkaloids 0.951 Tryptophan alkaloids 0.525 Carboline alkaloids 0.684 Benzenoids 0.994 Benzene and substituted derivatives 0.836 Halobenzenes 0.823 Fluorobenzenes 0.852 Fluorobenzenes 0.852 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Pyridines and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl fluorides; Fluorobenzenes; Organofluorides; Dialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Secondary amines; Aryl halides; Aralkylamines; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 386.087 438 7.293 731126036627942400 731117703699246414 3838 +1 C16H21NO4 [M + Na]+ C16H21NNaO4+ Alkaloids 0.897 Tyrosine alkaloids 0.724 Phenylethylamines 0.686 Organic acids and derivatives 0.750 Carboxylic acids and derivatives 0.735 Amino acids, peptides, and analogues 0.517 Amino acids and derivatives 0.516 Amino acids and derivatives 0.516 Organic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Carbonyl compounds; Dialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Aralkylamines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 314.137 438 7.295 731126052616629352 731117703774743894 3840 +1 C18H26N2O5 [M + H]+ C18H27N2O5+ Alkaloids 0.356 Phenylpropanoids (C6-C3) 0.157 Cinnamic acid amides 0.030 Benzenoids 0.996 Phenol ethers 0.997 Anisoles 0.995 Anisoles 0.995 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 351.192 438 7.296 731126024539958149 731117703812492634 3841 +1 C18H23NO5 [M + H]+ C18H24NO5+ Alkaloids 0.993 Lysine alkaloids 0.767 Piperidine alkaloids 0.569 Organoheterocyclic compounds 0.977 Benzodioxoles 0.882 Benzodioxoles 0.882 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Acetals; Carbonyl compounds; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 334.166 438 7.298 731126031397645230 731117703854435678 3842 +1 C7H9FN2O4 [M + K]+ C7H9FKN2O4+ Amino acids and Peptides 0.951 Small peptides 0.977 Aminoacids 0.937 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.994 Amino acids, peptides, and analogues 0.916 Amino acids and derivatives 0.916 Alpha amino acids 0.715 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monoalkylamines; Monocarboxylic acids and derivatives; Carboxylic acids; Organofluorides; Carbonyl compounds; Alpha amino acids; Amines; Primary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 243.018 438 7.298 731126035847801833 731117703892184418 3843 +1 C14H15NO2 [M - H2O + H]+ C14H14NO+ Amino acids and Peptides 0.644 Phenylpropanoids (C6-C3) 0.951 Cinnamic acid amides 0.927 Phenylpropanoids and polyketides 0.992 Cinnamic acids and derivatives 0.985 Cinnamic acid amides 0.707 Cinnamic acid amides 0.707 Organic compounds; Organoheterocyclic compounds; Styrenes; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 212.107 438 7.299 731126035591949266 731117703929933158 3844 +1 C14H15NO2 [M + H]+ C14H16NO2+ Amino acids and Peptides 0.831 Phenylpropanoids (C6-C3) 0.985 Cinnamic acid amides 0.945 Phenylpropanoids and polyketides 0.990 Cinnamic acids and derivatives 0.986 Cinnamic acids and derivatives 0.986 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 230.118 438 7.299 731126037236116491 731117704013819246 3846 +1 C26H20O10 [M + H]+ C26H21O10+ Shikimates and Phenylpropanoids 0.963 Flavonoids 0.813 Flavones 0.547 Phenylpropanoids and polyketides 0.854 Flavonoids 0.896 Hydroxyflavonoids 0.832 4'-hydroxyflavonoids 0.505 4'-hydroxyflavonoids 0.505 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavones; Benzene and substituted derivatives; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 493.113 438 7.300 731126057926618262 731117704051567986 3847 +1 C24H41NO10 [M + H]+ C24H42NO10+ Amino acids and Peptides 0.947 Amino acid glycosides 0.985 Cyanogenic glycosides 0.987 Lipids and lipid-like molecules 0.761 Prenol lipids 0.602 Terpene glycosides 0.534 Terpene glycosides 0.534 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 504.281 438 7.300 731126043993140261 731117704089316726 3848 +2 C9H9ClFNO [M + H]+ C9H10ClFNO+ Alkaloids 0.917 Nicotinic acid alkaloids 0.750 Pyridine alkaloids 0.749 Organohalogen compounds 0.996 Aryl halides 0.818 Aryl chlorides 0.862 Aryl chlorides 0.862 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl chlorides; Organochlorides; Organofluorides; Aryl halides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 202.044 438 7.301 731126067359608103 731117704131259770 3849 +1 C15H13N5O8 [M + Na]+ C15H13N5NaO8+ Carbohydrates 0.475 Nucleosides 0.501 Purine nucleosides 0.212 Benzenoids 0.834 Benzene and substituted derivatives 0.650 Benzene and substituted derivatives 0.650 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Diazines; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 414.067 438 7.301 731126084128435610 731117704164814206 3850 +1 C15H19NO3 [M + H]+ C15H20NO3+ Alkaloids 0.649 Phenylpropanoids (C6-C3) 0.776 Cinnamic acid amides 0.504 Phenylpropanoids and polyketides 0.981 Cinnamic acids and derivatives 0.989 Cinnamic acids and derivatives 0.989 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; N-acylpyrrolidines; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 262.144 438 7.302 731126084652723620 731117704206757250 3851 +1 C7H14Cl2O2 [M + H]+ C7H15Cl2O2+ Fatty acids 0.875 Fatty Acids and Conjugates 0.447 Halogenated fatty acids 0.686 Organohalogen compounds 1.000 Alkyl halides 0.910 Alkyl chlorides 0.893 Alkyl chlorides 0.893 Organic compounds; Organohalogen compounds; Organooxygen compounds; Alkyl chlorides; Organochlorides; Alkyl halides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 201.044 438 7.303 731126036535667701 731117704248700294 3852 +1 C28H32N2O4S2 [M + H]+ C28H33N2O4S2+ Alkaloids 0.784 Tryptophan alkaloids 0.268 Piperidine alkaloids 0.080 Benzenoids 0.994 Benzene and substituted derivatives 0.870 Benzenesulfonyl compounds 0.589 Benzenesulfonyl compounds 0.589 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Thiophenes; Piperidines; Organic acids and derivatives; Organosulfonic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Monocarboxylic acids and derivatives; Sulfonyls; Organosulfonamides; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Benzenesulfonyl compounds; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 525.187 438 7.304 731126051404475485 731117704290643338 3853 +1 C17H12O9 [M + H]+ C17H13O9+ Shikimates and Phenylpropanoids 0.912 Flavonoids 0.641 Flavonols 0.364 Organoheterocyclic compounds 0.720 Benzopyrans 0.610 1-benzopyrans 0.572 1-benzopyrans 0.572 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Pyranones and derivatives; Benzene and substituted derivatives; Polyols; Benzenoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 361.056 438 7.304 731126053455490175 731117704328392078 3854 +1 C16H19NO5 [M + H]+ C16H20NO5+ Amino acids and Peptides 0.518 Phenylpropanoids (C6-C3) 0.873 Cinnamic acid amides 0.705 Phenylpropanoids and polyketides 0.758 Cinnamic acids and derivatives 0.770 Cinnamic acids and derivatives 0.770 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid imides; N-substituted carboxylic acid imides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dicarboximides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 306.134 438 7.305 731126058853559461 731117704370335122 3855 +1 C18H21NO5 [M + H]+ C18H22NO5+ Alkaloids 0.885 Lysine alkaloids 0.934 Piperidine alkaloids 0.930 Organoheterocyclic compounds 0.999 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 332.150 438 7.305 731126083516067210 731117704412278166 3856 +7 C15H15N3O7S [M + K]+ C15H15KN3O7S+ Amino acids and Peptides 0.382 β-lactams 0.658 Cephalosporins 0.341 Benzenoids 0.804 Benzene and substituted derivatives 0.596 Benzoic acids and derivatives 0.585 Benzoic acids and derivatives 0.585 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 420.027 438 7.307 731126057888869521 731117704487775646 3858 +2 C28H17FO8 [M + Na]+ C28H17FNaO8+ Shikimates and Phenylpropanoids 0.991 Coumarins 0.850 Simple coumarins 0.839 Phenylpropanoids and polyketides 0.792 Coumarins and derivatives 0.587 Coumarins and derivatives 0.587 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Pyrans; Benzopyrans; Coumarins and derivatives; Benzoic acids and derivatives; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Benzoyl derivatives; Organooxygen compounds; Pyranones and derivatives; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Carboxylic acid esters; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Phenol esters; Benzenoids; Aryl halides; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 523.082 438 7.307 731126059675643088 731117704529718690 3859 +1 C14H10F3NO5 [M + Na]+ C14H10F3NNaO5+ Alkaloids 0.816 Nicotinic acid alkaloids 0.440 Pyridine alkaloids 0.441 Organoheterocyclic compounds 0.951 Pyridines and derivatives 0.895 Pyridinecarboxylic acids and derivatives 0.568 Pyridinecarboxylic acids 0.605 Pyridinecarboxylic acids 0.605 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Alkyl fluorides; Pyridinones; Pyridinecarboxylic acids and derivatives; Organofluorides; Hydropyridines; Phenol ethers; Pyridinecarboxylic acids; Benzenoids; Alkyl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 352.040 438 7.307 731126062414523619 731117704571661734 3860 +1 C26H18O10 [M + H]+ C26H19O10+ Shikimates and Phenylpropanoids 0.981 Flavonoids 0.870 Flavones 0.722 Phenylpropanoids and polyketides 0.916 Flavonoids 0.895 Hydroxyflavonoids 0.762 5-hydroxyflavonoids 0.684 5-hydroxyflavonoids 0.684 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Phenols; Chromones; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavones; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 491.098 438 7.307 731126126239248167 731117704613604778 3861 +1 C7H8F2N2O3 [M + K]+ C7H8F2KN2O3+ Amino acids and Peptides 0.664 Small peptides 0.618 Aminoacids 0.555 Organoheterocyclic compounds 0.937 Diazines 0.648 Pyrimidines and pyrimidine derivatives 0.698 Pyrimidones 0.747 Pyrimidones 0.747 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Lactams; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Pyrimidones; Organooxygen compounds; Alkyl fluorides; Monocarboxylic acids and derivatives; Carboxylic acids; Diazines; Organofluorides; Hydropyrimidines; Alkyl halides; Vinylogous amides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 245.014 438 7.307 731126132648144724 731117704651353518 3862 +1 C14H13FN2O4 [M + K]+ C14H13FKN2O4+ Alkaloids 0.556 Small peptides 0.163 Aminoacids 0.096 Organohalogen compounds 0.999 Aryl halides 0.965 Aryl fluorides 0.969 Aryl fluorides 0.969 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Lactams; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl fluorides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Organofluorides; Benzenoids; Aryl halides; Vinylogous amides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 331.051 438 7.307 731126151186968504 731117704697490866 3863 +1 C19H15FN2O4 [M + K]+ C19H15FKN2O4+ Alkaloids 0.474 Anthranilic acid alkaloids 0.589 Benzodiazepine alkaloids 0.122 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.638 Alkyl aryl ethers 0.594 Alkyl aryl ethers 0.594 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Alkyl aryl ethers; Lactams; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 393.066 438 7.307 731126083172134270 731117704735239606 3864 +3 C8H8BF2NO3 [M + H]+ C8H9BF2NO3+ Terpenoids 0.195 Monoterpenoids 0.178 Pinane monoterpenoids 0.246 Organohalogen compounds 0.357 Aryl halides 0.259 Aryl fluorides 0.555 Aryl fluorides 0.555 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Boronic acids; Organometallic compounds; Boronic acid derivatives; Aryl fluorides; Organometalloid compounds; Organofluorides; Benzenoids; Organoboron compounds; Organic salts; Organic metalloid salts; Organic metal salts; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 215.068 438 7.308 731126086041038264 731117704772988346 3865 +1 C13H12O10 [M + Na]+ C13H12NaO10+ Shikimates and Phenylpropanoids 0.797 Phenolic acids (C6-C1) 0.415 Simple phenolic acids 0.315 Organoheterocyclic compounds 0.690 Pyrans 0.737 Pyranones and derivatives 0.657 Pyranones and derivatives 0.657 Organic compounds; Organoheterocyclic compounds; Pyrans; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Pyranones and derivatives; Carboxylic acids; Carbonyl compounds; Polyols; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 351.032 438 7.308 731126089723637224 731117704852680130 3867 +1 C6H8ClFN2O3 [M + K]+ C6H8ClFKN2O3+ Amino acids and Peptides 0.476 Small peptides 0.464 Halogenated fatty acids 0.744 Organic acids and derivatives 0.986 Carboxylic acids and derivatives 0.959 Carboxylic acid derivatives 0.608 Carboxylic acid derivatives 0.608 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Alkyl chlorides; Alkyl fluorides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Organochlorides; Organofluorides; Carbonyl compounds; Alkyl halides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 248.985 438 7.308 731126091183255027 731117704814931390 3866 +1 C14H17NO2 [M + H]+ C14H18NO2+ Alkaloids 0.835 Lysine alkaloids 0.425 Piperidine alkaloids 0.605 Organic oxygen compounds 0.999 Organooxygen compounds 0.996 Carbonyl compounds 0.943 Ketones 0.773 Aryl alkyl ketones 0.517 Organic compounds; Organoheterocyclic compounds; Ketones; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Aryl alkyl ketones; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 232.134 439 7.308 731126083729976725 731117704894623174 3868 +2 C29H39NO13 [M + Na]+ C29H39NNaO13+ Alkaloids 0.340 Tyrosine alkaloids 0.254 Cyanogenic glycosides 0.353 Organic oxygen compounds 0.999 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.738 Glycosyl compounds 0.615 O-glycosyl compounds 0.743 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 632.234 439 7.309 731126116059672285 731117704932371914 3869 +1 C14H17NO2 [M - H2O + H]+ C14H16NO+ Alkaloids 0.957 Lysine alkaloids 0.683 Piperidine alkaloids 0.786 Organoheterocyclic compounds 0.946 Piperidines 0.974 Benzylpiperidines 0.567 Benzylpiperidines 0.567 Organic compounds; Organoheterocyclic compounds; Ketones; Piperidines; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Benzylpiperidines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 214.123 439 7.309 731126058102779041 731117704970120654 3870 +1 C26H24F3N7O3 [M + Na]+ C26H24F3N7NaO3+ Alkaloids 0.823 Anthranilic acid alkaloids 0.074 Tropane alkaloids 0.051 Organic acids and derivatives 0.972 Carboxylic acids and derivatives 0.952 Amino acids, peptides, and analogues 0.678 Amino acids and derivatives 0.679 Amino acids and derivatives 0.679 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Halobenzenes; Pyridines and derivatives; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Azoles; Carboxylic acid amides; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Pyridinecarboxylic acids and derivatives; Organofluorides; Benzene and substituted derivatives; Benzenoids; Amines; Aryl halides; Vinylogous amides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 562.177 439 7.309 731126165409853522 731117705012063698 3871 +1 C14H17NO2 [M + Na]+ C14H17NNaO2+ Alkaloids 0.881 Ornithine alkaloids 0.176 Tropane alkaloids 0.191 Benzenoids 0.998 Benzene and substituted derivatives 0.990 Benzoic acids and derivatives 0.931 Benzamides 0.889 Benzamides 0.889 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Benzoic acids and derivatives; Benzamides; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 254.116 439 7.311 731126059587562695 731117705087561178 3873 +1 C7H6ClF2N3O [M + Na]+ C7H6ClF2N3NaO+ Alkaloids 0.726 Histidine alkaloids 0.065 Imidazole alkaloids 0.064 Organoheterocyclic compounds 1.000 Diazines 0.735 Pyrimidines and pyrimidine derivatives 0.638 Halopyrimidines 0.516 Halopyrimidines 0.516 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Alkyl fluorides; Aryl chlorides; Diazines; Organochlorides; Organofluorides; Halopyrimidines; Aryl halides; Alkyl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 244.006 439 7.312 731126087991389644 731117705125309918 3874 +1 C15H15NO5 [M + H]+ C15H16NO5+ Shikimates and Phenylpropanoids 0.428 Coumarins 0.843 Simple coumarins 0.597 Benzenoids 0.996 Phenol ethers 0.839 Anisoles 0.824 Anisoles 0.824 Organic compounds; Organoheterocyclic compounds; Lactones; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 290.103 439 7.312 731126154034900952 731117705163058658 3875 +1 C27H28FN3O4 [M + K]+ C27H28FKN3O4+ Alkaloids 0.607 Anthranilic acid alkaloids 0.297 Acridone alkaloids 0.166 Organic acids and derivatives 0.982 Carboxylic acids and derivatives 0.956 Amino acids, peptides, and analogues 0.622 Amino acids and derivatives 0.623 Amino acids and derivatives 0.623 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Quinolones and derivatives; Pyridines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Aryl fluorides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Quinolines and derivatives; Pyridinecarboxylic acids and derivatives; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Pyridinecarboxylic acids; Benzenoids; Quinoline carboxylic acids; Aryl halides; Vinylogous amides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Haloquinolines; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 516.171 439 7.313 731126163509833799 731117705200807398 3876 +1 C13H14O3 [M + H]+ C13H15O3+ Shikimates and Phenylpropanoids 0.708 Phenylpropanoids (C6-C3) 0.798 Cinnamic acids and derivatives 0.769 Benzenoids 0.989 Phenol ethers 0.655 Anisoles 0.662 Anisoles 0.662 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 219.102 439 7.313 731126065388285188 731117705242750442 3877 +1 C14H16FN5O2 [M + K]+ C14H16FKN5O2+ Alkaloids 0.719 Pseudoalkaloids (transamidation) 0.217 Purine alkaloids 0.103 Organic oxygen compounds 0.999 Organooxygen compounds 0.997 Ethers 0.472 Alkyl aryl ethers 0.510 Alkyl aryl ethers 0.510 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Alkyl aryl ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Alkyl fluorides; Aryl fluorides; Carboxylic acid derivatives; Diazines; Organofluorides; Secondary carboxylic acid amides; Benzenoids; Aryl halides; Alkyl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 344.090 439 7.313 731126070408867143 731117705318247922 3879 +1 C37H38N2O9 [M + H]+ C37H39N2O9+ Shikimates and Phenylpropanoids 0.390 Lignans 0.698 Arylnaphthalene and aryltetralin lignans 0.167 Lignans, neolignans and related compounds 0.888 Aryltetralin lignans 0.989 Aryltetralin lignans 0.989 Organic compounds; Naphthalenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Lignans, neolignans and related compounds; Secondary carboxylic acid amides; Carbonyl compounds; Naphthalenecarboxylic acids and derivatives; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryltetralin lignans; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 655.266 439 7.313 731126080819129693 731117705280499182 3878 +1 C9H12F2N2O4 [M + K]+ C9H12F2KN2O4+ Alkaloids 0.211 Small peptides 0.418 Aminoacids 0.153 Organic acids and derivatives 0.946 Carboxylic acids and derivatives 0.957 Amino acids, peptides, and analogues 0.536 Amino acids and derivatives 0.537 Amino acids and derivatives 0.537 Organic compounds; Amino acids, peptides, and analogues; Halobenzenes; Nitrobenzenes; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Aminobenzoic acids and derivatives; Aniline and substituted anilines; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Monocarboxylic acids and derivatives; Organic nitro compounds; Carboxylic acid esters; Benzoic acid esters; Organic oxoazanium compounds; Organofluorides; Nitrobenzoic acids and derivatives; Benzene and substituted derivatives; Benzenoids; Amines; Aryl halides; Halobenzoic acids and derivatives; 3-halobenzoic acids and derivatives; Organic zwitterions; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Propargyl-type 1,3-dipolar organic compounds; Organic salts; Organic oxides; C-nitro compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Nitroaromatic compounds; Organic nitrogen compounds; Chemical entities 289.040 439 7.314 731126179850842419 731117705435688446 3882 +1 C18H17NO5 [M + H]+ C18H18NO5+ Amino acids and Peptides 0.842 Phenylpropanoids (C6-C3) 0.980 Cinnamic acid amides 0.994 Phenylpropanoids and polyketides 0.991 Cinnamic acids and derivatives 0.992 Hydroxycinnamic acids and derivatives 0.952 Hydroxycinnamic acids and derivatives 0.952 Organic compounds; Styrenes; Alkyl aryl ethers; Phenols; Catechols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Benzenediols; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 328.119 439 7.315 731126071461637458 731117705473437186 3883 +1 C29H32O16 [M + H]+ C29H33O16+ Shikimates and Phenylpropanoids 0.996 Flavonoids 0.670 Simple coumarins 0.553 Phenylpropanoids and polyketides 0.907 Flavonoids 0.756 Flavonoid glycosides 0.751 Flavonoid O-glycosides 0.797 Flavonoid O-glycosides 0.797 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Pyrans; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Flavonoids; Dicarboxylic acids and derivatives; Pyranones and derivatives; Carboxylic acid derivatives; Flavonoid glycosides; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; O-methylated flavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 637.178 439 7.315 731126085491584427 731117705511185926 3884 +1 C15H15NO4 [M + H]+ C15H16NO4+ Amino acids and Peptides 0.872 Phenylpropanoids (C6-C3) 0.985 Cinnamic acid amides 0.991 Phenylpropanoids and polyketides 0.960 Cinnamic acids and derivatives 0.966 Cinnamic acid amides 0.706 Cinnamic acid amides 0.706 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Dicarboximides; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 274.108 439 7.316 731126093905358372 731117705548934666 3885 +1 C16H14N4O4 [M + H]+ C16H15N4O4+ Alkaloids 0.560 Histidine alkaloids 0.230 Imidazole alkaloids 0.232 Organoheterocyclic compounds 0.997 Benzodioxoles 0.606 Benzodioxoles 0.606 Organic compounds; Organoheterocyclic compounds; Furans; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 327.108 439 7.316 731126098678476388 731117705590877710 3886 +1 C18H15NO5 [M + H]+ C18H16NO5+ Amino acids and Peptides 0.554 Phenylpropanoids (C6-C3) 0.828 Cinnamic acid amides 0.923 Phenylpropanoids and polyketides 0.920 Cinnamic acids and derivatives 0.974 Hydroxycinnamic acids and derivatives 0.898 Hydroxycinnamic acids and derivatives 0.898 Organic compounds; Organoheterocyclic compounds; Styrenes; Phenols; Catechols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Benzenediols; Hydroxycinnamic acids and derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 326.103 439 7.319 731126095910235726 731117705624432146 3887 +1 C32H36N2O10 [M + Na]+ C32H36N2NaO10+ Alkaloids 0.366 Tyrosine alkaloids 0.649 Depsides and depsidones 0.291 Benzenoids 0.966 Phenol ethers 0.541 Anisoles 0.567 Anisoles 0.567 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 631.226 439 7.319 731126187526418827 731117705699929626 3889 +1 C25H26N2O7 [M + H]+ C25H27N2O7+ Amino acids and Peptides 0.713 Phenylpropanoids (C6-C3) 0.743 Cinnamic acid amides 0.506 Phenylpropanoids and polyketides 0.989 Cinnamic acids and derivatives 0.983 Cinnamic acids and derivatives 0.983 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 467.182 439 7.320 731126118492368624 731117705741872670 3890 +1 C19H27NO7 [M + H]+ C19H28NO7+ Alkaloids 0.593 Ornithine alkaloids 0.237 Pyrrolidine alkaloids 0.114 Benzenoids 0.974 Phenol ethers 0.926 Anisoles 0.882 Anisoles 0.882 Organic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Fatty Acyls; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 382.187 439 7.320 731126089178377693 731117705779621410 3891 +1 C15H15NO5 [M + Na]+ C15H15NNaO5+ Amino acids and Peptides 0.657 Phenylpropanoids (C6-C3) 0.776 Cinnamic acid amides 0.743 Phenylpropanoids and polyketides 0.475 Cinnamic acids and derivatives 0.592 Cinnamic acids and derivatives 0.592 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Lactams; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid imides; N-substituted carboxylic acid imides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dicarboximides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 312.085 439 7.320 731126093603368473 731117705817370150 3892 +1 C16H19NO5 [M + Na]+ C16H19NNaO5+ Amino acids and Peptides 0.616 Phenylpropanoids (C6-C3) 0.889 Cinnamic acid amides 0.873 Phenylpropanoids and polyketides 0.835 Cinnamic acids and derivatives 0.824 Cinnamic acids and derivatives 0.824 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid imides; N-substituted carboxylic acid imides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dicarboximides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 328.116 439 7.321 731126121080254214 731117705855118890 3893 +1 C22H26O8 [M + H3N + H]+ C22H30NO8+ Shikimates and Phenylpropanoids 0.998 Lignans 0.999 Furofuranoid lignans 0.895 Lignans, neolignans and related compounds 0.981 Furanoid lignans 0.991 Furofuran lignans 0.960 Furofuran lignans 0.960 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Furofurans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 436.197 439 7.322 731126166647173226 731117705897061934 3894 +2 C25H33N5O6 [M + H]+ C25H34N5O6+ Amino acids and Peptides 0.807 Oligopeptides 0.676 Cyclic peptides 0.125 Organic acids and derivatives 0.993 Carboxylic acids and derivatives 0.972 Amino acids, peptides, and analogues 0.610 Amino acids and derivatives 0.593 Alpha amino acids and derivatives 0.506 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 500.250 439 7.322 731126191846552006 731117705934810674 3895 +1 C19H27NO7 [M + Na]+ C19H27NNaO7+ Polyketides 0.399 Cyclic polyketides 0.185 Azaphilones 0.038 Benzenoids 0.923 Phenol ethers 0.882 Anisoles 0.809 Anisoles 0.809 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 404.169 439 7.323 731126172745691326 731117705972559414 3896 +3 C20H20N6O6 [M + H]+ C20H21N6O6+ Amino acids and Peptides 0.329 Small peptides 0.460 Purine nucleosides 0.212 Organic acids and derivatives 0.978 Carboxylic acids and derivatives 0.904 Amino acids, peptides, and analogues 0.644 Amino acids and derivatives 0.641 Amino acids and derivatives 0.641 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Benzoic acids and derivatives; Benzamides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Primary amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 441.153 440 7.325 731126099886435953 731117706014502458 3897 +1 C19H21NO4 [M + H]+ C19H22NO4+ Alkaloids 0.998 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Alkaloids and derivatives 0.512 Alkaloids and derivatives 0.512 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 328.155 440 7.326 731126125647851292 731117706052251198 3898 +1 C14H16O5 [M + H]+ C14H17O5+ Polyketides 0.580 Aromatic polyketides 0.274 Cinnamic acids and derivatives 0.116 Benzenoids 0.981 Phenol ethers 0.833 Anisoles 0.781 Anisoles 0.781 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 265.107 440 7.328 731126098363903577 731117706089999938 3899 +1 C14H17NO4 [M + H]+ C14H18NO4+ Alkaloids 0.461 Coumarins 0.122 Simple coumarins 0.080 Benzenoids 0.993 Phenol ethers 0.778 Anisoles 0.649 Anisoles 0.649 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; N-acylpyrrolidines; N-alkylpyrrolidines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 264.123 440 7.330 731126095671160387 731117706127748678 3900 +3 C25H29N5O4 [M + H]+ C25H30N5O4+ Alkaloids 0.415 Oligopeptides 0.100 Other indole diketopiperazine alkaloids 0.064 Benzenoids 0.991 Phenol ethers 0.741 Phenol ethers 0.741 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Lactams; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 464.229 440 7.333 731126101278944892 731117706165497418 3901 +1 C32H36N2O11 [M + Na]+ C32H36N2NaO11+ Amino acids and Peptides 0.541 Phenylpropanoids (C6-C3) 0.212 Cinnamic acid amides 0.123 Phenylpropanoids and polyketides 0.695 Cinnamic acids and derivatives 0.749 Cinnamic acids and derivatives 0.749 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 647.222 440 7.334 731126153477058509 731117706207440462 3902 +2 C30H38N6O8 [M + K]+ C30H38KN6O8+ Amino acids and Peptides 0.456 Oligopeptides 0.992 Depsipeptides 0.655 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.997 Amino acids, peptides, and analogues 0.986 Peptides 0.537 Peptides 0.537 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Lactones; Alpha amino acids and derivatives; Macrolactams; Lactams; Pyrrolidines; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Peptidomimetics; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 649.237 440 7.334 731126107792699053 731117706245189202 3903 +1 C22H24O7 [M + H]+ C22H25O7+ Shikimates and Phenylpropanoids 0.997 Lignans 0.997 Furofuranoid lignans 0.879 Lignans, neolignans and related compounds 0.962 Furanoid lignans 0.977 Furofuran lignans 0.931 Furofuran lignans 0.931 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Furofurans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 401.160 440 7.339 731126155372883952 731117706287132246 3904 +1 C39H42N2O11 [M + H]+ C39H43N2O11+ Shikimates and Phenylpropanoids 0.423 Lignans 0.770 Arylnaphthalene and aryltetralin lignans 0.184 Lignans, neolignans and related compounds 0.925 Aryltetralin lignans 0.994 Aryltetralin lignans 0.994 Organic compounds; Naphthalenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Lignans, neolignans and related compounds; Secondary carboxylic acid amides; Carbonyl compounds; Naphthalenecarboxylic acids and derivatives; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryltetralin lignans; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 715.287 440 7.340 731126173068652760 731117706324880986 3905 +1 C29H43NO16 [M + H]+ C29H44NO16+ Amino acids and Peptides 0.682 Amino acid glycosides 0.807 Cyanogenic glycosides 0.923 Lipids and lipid-like molecules 0.851 Saccharolipids 0.934 Saccharolipids 0.934 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 662.266 441 7.350 731126109524946616 731117706366824030 3906 +1 C19H25NO4 [M + H]+ C19H26NO4+ Alkaloids 0.465 Lysine alkaloids 0.419 Piperidine alkaloids 0.555 Benzenoids 0.782 Benzene and substituted derivatives 0.527 Benzene and substituted derivatives 0.527 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 332.186 441 7.352 731126194912588274 731117706404572770 3907 +1 C16H12N2O4 [M + H]+ C16H13N2O4+ Alkaloids 0.788 Anthranilic acid alkaloids 0.613 Phenoxazine alkaloids 0.147 Benzenoids 0.998 Phenols 0.907 1-hydroxy-2-unsubstituted benzenoids 0.914 1-hydroxy-2-unsubstituted benzenoids 0.914 Organic compounds; Organoheterocyclic compounds; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 297.088 441 7.352 731126162880688183 731117706446515814 3908 +1 C27H43NO11 [M + H]+ C27H44NO11+ Alkaloids 0.433 Tyrosine alkaloids 0.199 Simple coumarins 0.059 Lipids and lipid-like molecules 0.975 Saccharolipids 0.982 Saccharolipids 0.982 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 558.292 441 7.353 731126165602791518 731117706484264554 3909 +1 C13H11FN2O4 [M + H]+ C13H12FN2O4+ Alkaloids 0.531 Anthranilic acid alkaloids 0.471 Benzodiazepine alkaloids 0.202 Benzenoids 0.995 Benzene and substituted derivatives 0.744 Halobenzenes 0.742 Fluorobenzenes 0.770 Fluorobenzenes 0.770 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Lactams; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Organofluorides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 279.077 441 7.353 731126105943010960 731117706522013294 3910 +1 C18H25NO5 [M + Na]+ C18H25NNaO5+ Alkaloids 0.963 Lysine alkaloids 0.776 Piperidine alkaloids 0.581 Phenylpropanoids and polyketides 0.329 Cinnamic acids and derivatives 0.522 Cinnamic acids and derivatives 0.522 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 358.163 441 7.355 731126160200527916 731117706563956338 3911 +1 C18H26O13 [M + H]+ C18H27O13+ Carbohydrates 0.785 Saccharides 0.856 Disaccharides 0.559 Lipids and lipid-like molecules 0.553 Saccharolipids 0.603 Saccharolipids 0.603 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 451.145 441 7.356 731126206287540787 731117706601705078 3912 +1 C18H25NO5 [M + H]+ C18H26NO5+ Alkaloids 0.862 Lysine alkaloids 0.661 Piperidine alkaloids 0.459 Lipids and lipid-like molecules 0.625 Fatty Acyls 0.654 Fatty amides 0.666 N-acyl amines 0.602 N-acyl amines 0.602 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 336.181 441 7.356 731126175618789638 731117706643648122 3913 +1 C28H41NO16 [M + H]+ C28H42NO16+ Amino acids and Peptides 0.811 Amino acid glycosides 0.945 Cyanogenic glycosides 0.980 Lipids and lipid-like molecules 0.656 Saccharolipids 0.890 Saccharolipids 0.890 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty acid esters; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 648.251 442 7.359 731126198880399880 731117706723339906 3915 +2 C30H36O16 [M + H]+ C30H37O16+ Shikimates and Phenylpropanoids 0.869 Flavonoids 0.110 Secoiridoid monoterpenoids 0.120 Lipids and lipid-like molecules 0.837 Saccharolipids 0.663 Saccharolipids 0.663 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Phenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 653.206 442 7.359 731126239237993303 731117706761088646 3916 +1 C20H25NO5 [M + H]+ C20H26NO5+ Alkaloids 0.949 Tyrosine alkaloids 0.973 Phenylethylamines 0.696 Benzenoids 0.998 Benzene and substituted derivatives 0.966 Methoxybenzenes 0.957 Dimethoxybenzenes 0.675 Dimethoxybenzenes 0.675 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 360.181 442 7.360 731126118286847717 731117706798837386 3917 +1 C20H23NO5 [M + H]+ C20H24NO5+ Amino acids and Peptides 0.961 Phenylpropanoids (C6-C3) 0.993 Cinnamic acid amides 0.993 Phenylpropanoids and polyketides 0.997 Cinnamic acids and derivatives 0.991 Cinnamic acid amides 0.873 Cinnamic acid amides 0.873 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 358.166 442 7.361 731126205654200872 731117706840780430 3918 +1 C15H21NO4 [M + H]+ C15H22NO4+ Amino acids and Peptides 0.969 Phenylpropanoids (C6-C3) 0.998 Cinnamic acid amides 0.965 Phenylpropanoids and polyketides 0.987 Cinnamic acids and derivatives 0.986 Hydroxycinnamic acids and derivatives 0.776 Hydroxycinnamic acids and derivatives 0.776 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 280.155 442 7.361 731126241989456768 731117706878529170 3919 +1 C18H26N2O6 [M + H]+ C18H27N2O6+ Amino acids and Peptides 0.485 Phenylpropanoids (C6-C3) 0.376 Cinnamic acid amides 0.068 Phenylpropanoids and polyketides 0.534 Cinnamic acids and derivatives 0.765 Cinnamic acids and derivatives 0.765 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 367.187 442 7.362 731126113828302543 731117706924666518 3920 +1 C16H19NO6 [M + H]+ C16H20NO6+ Polyketides 0.338 Cyclic polyketides 0.133 Pyrrolidine alkaloids 0.110 Benzenoids 0.990 Phenol ethers 0.917 Anisoles 0.872 Anisoles 0.872 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 322.129 442 7.363 731126188667269526 731117707012746910 3922 +1 C11H12O4 [M + H]+ C11H13O4+ Shikimates and Phenylpropanoids 0.622 Phenylpropanoids (C6-C3) 0.537 Cinnamic acids and derivatives 0.375 Benzenoids 0.985 Phenol ethers 0.948 Anisoles 0.950 Anisoles 0.950 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organooxygen compounds; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 209.081 442 7.363 731126169377665182 731117707058884258 3923 +1 C17H15N5O2 [M + K]+ C17H15KN5O2+ Alkaloids 0.877 Pseudoalkaloids (transamidation) 0.075 Purine alkaloids 0.147 Benzenoids 0.860 Benzenoids 0.860 Organic compounds; Organoheterocyclic compounds; Furans; Organonitrogen compounds; Organooxygen compounds; Azoles; Diazines; Benzenoids; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 360.085 442 7.364 731126119159262971 731117707100827302 3924 +5 C15H22N4O2S [M + K]+ C15H22KN4O2S+ Alkaloids 0.715 Pseudoalkaloids (transamidation) 0.104 Cyclamides 0.068 Organoheterocyclic compounds 0.980 Heteroaromatic compounds 0.927 Heteroaromatic compounds 0.927 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Organonitrogen compounds; Organooxygen compounds; Amines; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 361.109 442 7.364 731126129120735052 731117707138576042 3925 +4 C33H29N9O7 [M + H]+ C33H30N9O7+ Alkaloids 0.404 Oligopeptides 0.171 Quinazoline alkaloids 0.037 Benzenoids 0.990 Phenol ethers 0.856 Anisoles 0.824 Anisoles 0.824 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 664.223 442 7.364 731126144769683340 731117707222462130 3927 +1 C16H19NO6 [M + H3N + H]+ C16H23N2O6+ Alkaloids 0.493 Tyrosine alkaloids 0.167 Pyrrolidine alkaloids 0.118 Benzenoids 0.975 Phenol ethers 0.932 Anisoles 0.904 Anisoles 0.904 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 339.156 442 7.364 731126208237892160 731117707264405174 3928 +1 C16H19NO6 [M + Na]+ C16H19NNaO6+ Amino acids and Peptides 0.383 Phenylpropanoids (C6-C3) 0.528 Cinnamic acid amides 0.310 Phenylpropanoids and polyketides 0.623 Cinnamic acids and derivatives 0.682 Cinnamic acids and derivatives 0.682 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid imides; N-substituted carboxylic acid imides; Carbonyl compounds; Hydropyridines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dicarboximides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 344.111 442 7.365 731126132778168159 731117707306348218 3929 +1 C15H17NO2 [M + H]+ C15H18NO2+ Alkaloids 0.379 Ornithine alkaloids 0.191 Cinnamic acid amides 0.074 Benzenoids 0.992 Phenols 0.781 1-hydroxy-2-unsubstituted benzenoids 0.792 1-hydroxy-2-unsubstituted benzenoids 0.792 Organic compounds; Organoheterocyclic compounds; Phenols; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 244.134 442 7.365 731126122883804945 731117707348291262 3930 +1 C16H17NO6 [M + Na]+ C16H17NNaO6+ Polyketides 0.701 Cyclic polyketides 0.875 Simple coumarins 0.153 Organoheterocyclic compounds 0.819 Isocoumarans 0.624 Isobenzofuranones 0.657 Phthalides 0.693 Phthalides 0.693 Organic compounds; Organoheterocyclic compounds; Lactones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Phthalides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Isobenzofuranones; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Isocoumarans; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 342.095 442 7.365 731126139270950762 731117707390234306 3931 +1 C16H18NO6 [M + H]+ C16H19NO6+ Alkaloids 0.515 Cyclic polyketides 0.450 Cinnamic acid amides 0.145 Benzenoids 0.952 Phenol ethers 0.868 Anisoles 0.870 Anisoles 0.870 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 321.121 442 7.365 731126142483787647 731117707427983046 3932 +2 C33H34N6O9 [M + Na]+ C33H34N6NaO9+ Alkaloids 0.459 Anthranilic acid alkaloids 0.080 Benzodiazepine alkaloids 0.083 Benzenoids 0.995 Benzene and substituted derivatives 0.930 Benzoic acids and derivatives 0.549 Methoxybenzoic acids and derivatives 0.561 M-methoxybenzoic acids and derivatives 0.535 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Methoxybenzoic acids and derivatives; M-methoxybenzoic acids and derivatives; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 681.226 442 7.365 731126356888221696 731117707469926090 3933 +1 C16H19NO7 [M + H]+ C16H20NO7+ Amino acids and Peptides 0.282 Tyrosine alkaloids 0.146 Pyrrolidine alkaloids 0.113 Benzenoids 0.902 Phenol ethers 0.811 Anisoles 0.789 Anisoles 0.789 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 338.124 442 7.365 731126183978037577 731117707511869134 3934 +1 C12H10O5 [M + H]+ C12H11O5+ Shikimates and Phenylpropanoids 0.930 Coumarins 0.945 Simple coumarins 0.544 Phenylpropanoids and polyketides 0.806 Coumarins and derivatives 0.734 Coumarins and derivatives 0.734 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Coumarins and derivatives; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Pyranones and derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 235.060 442 7.365 731126186796609898 731117707553812178 3935 +1 C16H18NO6 [M + Na]+ C16H18NNaO6+ Amino acids and Peptides 0.363 Phenylpropanoids (C6-C3) 0.187 Cinnamic acid amides 0.153 Benzenoids 0.996 Phenol ethers 0.965 Anisoles 0.950 Anisoles 0.950 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 343.103 442 7.366 731126166865277052 731117707637698266 3937 +1 C15H15NO6 [M + Na]+ C15H15NNaO6+ Shikimates and Phenylpropanoids 0.431 Coumarins 0.413 Simple coumarins 0.526 Benzenoids 0.921 Benzenoids 0.921 Organic compounds; Organoheterocyclic compounds; Lactams; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Pyrrolidones; Carboxylic acid imides; N-substituted carboxylic acid imides; Carbonyl compounds; Benzenoids; Pyrrolidine-2-ones; Dicarboximides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 328.080 442 7.366 731126212532859480 731117707675447006 3938 +1 C34H42N2O10 [M + Na]+ C34H42N2NaO10+ Alkaloids 0.385 Macrolides 0.416 Cytochalasan alkaloids 0.078 Benzenoids 0.795 Benzene and substituted derivatives 0.642 Benzoic acids and derivatives 0.503 Benzoic acids and derivatives 0.503 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 661.274 442 7.366 731126146954915734 731117707788693226 3941 +1 C11H10O4 [M + Na]+ C11H10NaO4+ Shikimates and Phenylpropanoids 0.801 Phenylpropanoids (C6-C3) 0.740 Cinnamic acids and derivatives 0.685 Benzenoids 0.994 Phenols 0.757 Methoxyphenols 0.650 Methoxyphenols 0.650 Organic compounds; Ketones; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 229.048 442 7.366 731126147286265761 731117707713195746 3939 +1 C34H42N2O10 [M + H]+ C34H43N2O10+ Alkaloids 0.929 Tryptophan alkaloids 0.460 Yohimbine-like alkaloids 0.892 Alkaloids and derivatives 0.553 Yohimbine alkaloids 0.857 Yohimbine alkaloids 0.857 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Styrenes; Coumaric acids and derivatives; Pyrroles; Alkyl aryl ethers; Anisoles; Piperidines; Indoles and derivatives; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Pyridoindoles; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Tertiary carboxylic acid amides; Yohimbine alkaloids; Carbonyl compounds; Beta carbolines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Corynanthean-type alkaloids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; 3-alkylindoles; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 639.292 442 7.366 731126167494422663 731117707750944486 3940 +1 C8H13FN2O2 [M + Na]+ C8H13FN2NaO2+ Alkaloids 0.657 Nicotinic acid alkaloids 0.103 Pyridine alkaloids 0.102 Benzenoids 0.931 Phenol ethers 0.817 Anisoles 0.763 Anisoles 0.763 Organic compounds; Halobenzenes; Alkyl aryl ethers; Anisoles; Ethers; Organohalogen compounds; Organonitrogen compounds; Aniline and substituted anilines; Organooxygen compounds; Aryl fluorides; Fluorobenzenes; Organofluorides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 211.086 442 7.366 731126149463109548 731117707868385010 3943 +1 C16H19NO7 [M + Na]+ C16H19NNaO7+ Alkaloids 0.350 Cyclic polyketides 0.341 Cinnamic acid amides 0.069 Benzenoids 0.904 Phenol ethers 0.862 Anisoles 0.829 Anisoles 0.829 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 360.106 442 7.366 731126151946137538 731117707830636270 3942 +2 C31H34N2O12 [M + Na]+ C31H34N2NaO12+ Shikimates and Phenylpropanoids 0.248 Coumarins 0.217 Simple coumarins 0.241 Benzenoids 0.987 Benzene and substituted derivatives 0.879 Methoxybenzenes 0.808 Dimethoxybenzenes 0.507 Dimethoxybenzenes 0.507 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 649.201 442 7.367 731126157767831565 731117707910328054 3944 +2 C12H17F3N4O3 [M + Na]+ C12H17F3N4NaO3+ Alkaloids 0.384 Small peptides 0.178 Imidazole alkaloids 0.060 Organoheterocyclic compounds 0.708 Heteroaromatic compounds 0.605 Heteroaromatic compounds 0.605 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Alkyl fluorides; Carboxylic acid derivatives; Organofluorides; Carbonyl compounds; Alkyl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 345.114 442 7.367 731126154546606052 731117707948076794 3945 +1 C15H15NO6 [M + H]+ C15H16NO6+ Polyketides 0.399 Cyclic polyketides 0.545 Isoindole alkaloids 0.233 Benzenoids 0.931 Phenol ethers 0.850 Anisoles 0.844 Anisoles 0.844 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 306.098 442 7.368 731126157012856828 731117708069711622 3948 +1 C13H19F3N2O4 [M + H]+ C13H20F3N2O4+ Alkaloids 0.776 Tyrosine alkaloids 0.190 Phenylethylamines 0.044 Organic acids and derivatives 0.931 Carboxylic acids and derivatives 0.867 Amino acids, peptides, and analogues 0.562 Amino acids and derivatives 0.563 Amino acids and derivatives 0.563 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Alkyl fluorides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Alkyl halides; Methyl esters; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 325.137 442 7.368 731126172217209011 731117708145209102 3950 +2 C10H12N6O7 [M + H]+ C10H13N6O7+ Carbohydrates 0.998 Nucleosides 0.996 Purine nucleosides 0.947 Nucleosides, nucleotides, and analogues 0.875 Purine nucleosides 0.567 Purine nucleosides 0.567 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrimidines and pyrimidine derivatives; Imidazoles; Alcohols and polyols; Lactams; Purines and purine derivatives; Hypoxanthines; Organic acids and derivatives; Organonitrogen compounds; Primary alcohols; Nucleosides, nucleotides, and analogues; Pyrimidones; Organooxygen compounds; Azoles; Purine nucleosides; Purinones; Diazines; 6-oxopurines; Monosaccharides; Secondary alcohols; Imidazopyrimidines; Glycosyl compounds; Glycosylamines; Substituted imidazoles; N-substituted imidazoles; Primary amines; Tetrahydrofurans; Vinylogous amides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 329.083 442 7.369 731126171193798825 731117708182957842 3951 +1 C28H26N2O5 [M + K]+ C28H26KN2O5+ Alkaloids 0.308 Flavonoids 0.275 Chalcones 0.156 Benzenoids 1.000 Phenol ethers 0.967 Anisoles 0.947 Anisoles 0.947 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 509.146 442 7.369 731126337690892146 731117708262649626 3953 +1 C17H21NO5 [M + H]+ C17H22NO5+ Alkaloids 0.939 Lysine alkaloids 0.640 Cinnamic acid amides 0.333 Phenylpropanoids and polyketides 0.962 Cinnamic acids and derivatives 0.971 Cinnamic acid esters 0.665 Cinnamic acid esters 0.665 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; N-acylpiperidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 320.150 442 7.369 731126158229205013 731117708304592670 3954 +4 C27H45NO11S2 [M + K]+ C27H45KNO11S2+ Amino acids and Peptides 0.721 Macrolides 0.890 Thiodiketopiperazine alkaloids 0.093 Organic acids and derivatives 0.991 Carboxylic acids and derivatives 0.962 Amino acids, peptides, and analogues 0.525 Amino acids and derivatives 0.518 Amino acids and derivatives 0.518 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Amino acids, peptides, and analogues; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 662.208 442 7.371 731126370158999634 731117708380090150 3956 +1 C16H18ClN3O5S [M + Na]+ C16H18ClN3NaO5S+ Amino acids and Peptides 0.586 Oligopeptides 0.060 Cephalosporins 0.046 Organohalogen compounds 0.999 Aryl halides 0.943 Aryl chlorides 0.963 Aryl chlorides 0.963 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl chlorides; Organochlorides; Carbonyl compounds; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 422.053 442 7.371 731126219591873123 731117708459781934 3958 +5 C15H15ClN4O4 [M + H]+ C15H16ClN4O4+ Alkaloids 0.427 Coumarins 0.118 Benzodiazepine alkaloids 0.087 Organohalogen compounds 0.996 Aryl halides 0.925 Aryl chlorides 0.936 Aryl chlorides 0.936 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl chlorides; Organochlorides; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 351.087 442 7.372 731126230060856027 731117708497530674 3959 +2 C14H27N5O5 [M + Na]+ C14H27N5NaO5+ Amino acids and Peptides 0.498 Ornithine alkaloids 0.108 Tripeptides 0.155 Benzenoids 0.850 Phenol ethers 0.938 Anisoles 0.905 Anisoles 0.905 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Guanidines; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Carboximidamides; Organic 1,3-dipolar compounds; Propargyl-type 1,3-dipolar organic compounds; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 368.190 442 7.373 731126227825291947 731117708535279414 3960 +1 C16H17NO6 [M + H]+ C16H18NO6+ Amino acids and Peptides 0.369 Phenylpropanoids (C6-C3) 0.450 Cinnamic acid amides 0.171 Phenylpropanoids and polyketides 0.613 Cinnamic acids and derivatives 0.692 Hydroxycinnamic acids and derivatives 0.521 Hydroxycinnamic acids and derivatives 0.521 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 320.114 442 7.373 731126235333096219 731117708577222458 3961 +2 C12H16N6O4S [M + H]+ C12H17N6O4S+ Alkaloids 0.348 Nucleosides 0.420 Cyclamides 0.434 Organic oxygen compounds 0.999 Organooxygen compounds 0.983 Ethers 0.577 Alkyl aryl ethers 0.533 Alkyl aryl ethers 0.533 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Thioethers; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 341.103 442 7.374 731126220757889647 731117708623359806 3962 +3 C15H18O8 [M + Na]+ C15H18NaO8+ Polyketides 0.349 Phenylpropanoids (C6-C3) 0.202 Acyl phloroglucinols 0.258 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.831 Glycosyl compounds 0.467 O-glycosyl compounds 0.566 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Primary alcohols; Organooxygen compounds; Monosaccharides; Acetals; Secondary alcohols; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 349.088 443 7.376 731126344703768481 731117708665302850 3963 +1 C16H17NO5 [M + H]+ C16H18NO5+ Amino acids and Peptides 0.792 Phenylpropanoids (C6-C3) 0.982 Cinnamic acid amides 0.927 Phenylpropanoids and polyketides 0.985 Cinnamic acids and derivatives 0.980 Cinnamic acids and derivatives 0.980 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid imides; N-substituted carboxylic acid imides; Carbonyl compounds; Hydropyridines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dicarboximides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 304.119 443 7.376 731126173458723044 731117708707245894 3964 +2 C32H32N4O4 [M + Na]+ C32H32N4NaO4+ Alkaloids 0.903 Tryptophan alkaloids 0.850 Carboline alkaloids 0.236 Organic acids and derivatives 0.967 Carboxylic acids and derivatives 0.953 Amino acids, peptides, and analogues 0.764 Amino acids and derivatives 0.762 Amino acids and derivatives 0.762 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrroles; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 559.230 443 7.376 731126173886542066 731117708753383242 3965 +1 C14H19NO3 [M + H]+ C14H20NO3+ Amino acids and Peptides 0.835 Phenylpropanoids (C6-C3) 0.992 Cinnamic acid amides 0.988 Phenylpropanoids and polyketides 0.925 Cinnamic acids and derivatives 0.955 Hydroxycinnamic acids and derivatives 0.819 Hydroxycinnamic acids and derivatives 0.819 Organic compounds; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 250.144 443 7.377 731126176822554897 731117708883406678 3968 +1 C11H12O5 [M - H2O + H]+ C11H11O4+ Shikimates and Phenylpropanoids 0.885 Phenylpropanoids (C6-C3) 0.992 Cinnamic acids and derivatives 0.986 Phenylpropanoids and polyketides 0.942 Cinnamic acids and derivatives 0.937 Hydroxycinnamic acids and derivatives 0.960 Coumaric acids and derivatives 0.961 Coumaric acids and derivatives 0.961 Organic compounds; Styrenes; Coumaric acids and derivatives; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Cinnamic acids and derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Hydroxycinnamic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Hydroxycinnamic acids; Cinnamic acids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 207.066 443 7.377 731126177309094184 731117708933738330 3969 +1 C7H11N3O3 [M + Na]+ C7H11N3NaO3+ Alkaloids 0.789 Pseudoalkaloids (transamidation) 0.262 Purine alkaloids 0.167 Organic oxygen compounds 1.000 Organooxygen compounds 0.995 Ethers 0.554 Alkyl aryl ethers 0.526 Alkyl aryl ethers 0.526 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organonitrogen compounds; Organooxygen compounds; Azoles; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 208.069 443 7.378 731126191984964049 731117709013430114 3971 +2 C20H13N3O2 [M + Na]+ C20H13N3NaO2+ Alkaloids 0.935 Tryptophan alkaloids 0.742 Benzodiazepine alkaloids 0.397 Organoheterocyclic compounds 0.982 Indoles and derivatives 0.645 Indoles 0.571 Indoles 0.571 Organic compounds; Organoheterocyclic compounds; Pyrroles; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Benzenoids; Indoles; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 350.089 443 7.378 731126176881275163 731117709051178854 3972 +1 C15H15NO3 [M + H]+ C15H16NO3+ Amino acids and Peptides 0.961 Phenylpropanoids (C6-C3) 0.998 Cinnamic acid amides 0.996 Phenylpropanoids and polyketides 0.986 Cinnamic acids and derivatives 0.984 Cinnamic acid amides 0.893 Cinnamic acid amides 0.893 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 258.113 443 7.380 731126191309681082 731117709126676334 3974 +1 C15H21NO5 [M + Na]+ C15H21NNaO5+ Amino acids and Peptides 0.806 Phenylpropanoids (C6-C3) 0.986 Cinnamic acid amides 0.936 Phenylpropanoids and polyketides 0.929 Cinnamic acids and derivatives 0.942 Cinnamic acids and derivatives 0.942 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 318.132 443 7.381 731126181515981118 731117709206368118 3976 +4 C31H38O16 [M + K]+ C31H38KO16+ Shikimates and Phenylpropanoids 0.608 Flavonoids 0.559 Flavones 0.209 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.975 Glycosyl compounds 0.929 Phenolic glycosides 0.572 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Alcohols and polyols; Phenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Pyranones and derivatives; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Vinylogous acids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 705.178 443 7.381 731126231537251056 731117709244116858 3977 +1 C16H17NO5 [M + Na]+ C16H17NNaO5+ Amino acids and Peptides 0.451 Phenylpropanoids (C6-C3) 0.399 Cinnamic acid amides 0.366 Benzenoids 0.989 Phenol ethers 0.878 Anisoles 0.869 Anisoles 0.869 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 326.100 443 7.382 731126225086411407 731117709286059902 3978 +1 C16H18N2O7S [M + K]+ C16H18KN2O7S+ Amino acids and Peptides 0.902 β-lactams 0.805 Simple coumarins 0.086 Organic acids and derivatives 0.991 Carboxylic acids and derivatives 0.975 Amino acids, peptides, and analogues 0.490 Amino acids and derivatives 0.487 Alpha amino acids and derivatives 0.504 Organic compounds; Organoheterocyclic compounds; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Methyl esters; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 421.046 443 7.387 731126229616259777 731117709328002946 3979 +1 C29H34N2O10 [M + H]+ C29H35N2O10+ Polyketides 0.391 Aromatic polyketides 0.481 Depsides and depsidones 0.734 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.993 Amino acids, peptides, and analogues 0.915 Amino acids and derivatives 0.913 N-acyl-alpha amino acids and derivatives 0.827 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Lactones; Alpha amino acids and derivatives; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Vinylogous acids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 571.230 443 7.388 731126373933873243 731117709369945990 3980 +1 C36H38N2O6 [M + H]+ C36H39N2O6+ Alkaloids 0.974 Tyrosine alkaloids 0.998 Isoquinoline alkaloids 0.418 Benzenoids 1.000 Phenanthrenes and derivatives 0.760 Phenanthrenes and derivatives 0.760 Organic compounds; Naphthalenes; Phenanthrenes and derivatives; Alkyl aryl ethers; Phenols; Anisoles; Benzoic acids and derivatives; Benzamides; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 595.281 443 7.388 731126229582705334 731117709407694730 3981 +1 C19H23NO4 [M + H]+ C19H24NO4+ Alkaloids 0.998 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 330.171 443 7.390 731126189313192354 731117709445443470 3982 +1 C16H17NO3 [M + H]+ C16H18NO3+ Alkaloids 0.626 Anthranilic acid alkaloids 0.029 Anthranillic acid derivatives 0.117 Benzenoids 1.000 Benzene and substituted derivatives 0.999 Benzoic acids and derivatives 0.991 Benzamides 0.975 N-benzylbenzamides 0.728 Organic compounds; Alcohols and polyols; Benzoic acids and derivatives; Benzamides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Benzene and substituted derivatives; Benzenoids; N-benzylbenzamides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 272.129 443 7.391 731126231268815587 731117709483192210 3983 +1 C13H15NO4 [M + Na]+ C13H15NNaO4+ Alkaloids 0.928 Lysine alkaloids 0.740 Piperidine alkaloids 0.552 Organoheterocyclic compounds 0.952 Benzodioxoles 0.954 Benzodioxoles 0.954 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 272.090 444 7.392 731126193054511580 731117709558689690 3985 +1 C13H15NO4 [M + H]+ C13H16NO4+ Alkaloids 0.561 Phenylpropanoids (C6-C3) 0.456 Cinnamic acid amides 0.112 Organoheterocyclic compounds 0.843 Benzodioxoles 0.903 Benzodioxoles 0.903 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 250.108 444 7.392 731126232925565701 731117709520940950 3984 +1 C19H25NO5 [M + H]+ C19H26NO5+ Alkaloids 0.998 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 348.181 444 7.393 731126227699462810 731117709596438430 3986 +1 C11H8O4 [M + H]+ C11H9O4+ Shikimates and Phenylpropanoids 0.893 Coumarins 0.889 Simple coumarins 0.695 Phenylpropanoids and polyketides 0.690 Coumarins and derivatives 0.652 Coumarins and derivatives 0.652 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Coumarins and derivatives; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Pyranones and derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 205.050 444 7.395 731126236926931760 731117709634187170 3987 +1 C29H33N3O9 [M + Na]+ C29H33N3NaO9+ Amino acids and Peptides 0.556 Amino acid glycosides 0.601 Cyanogenic glycosides 0.743 Lipids and lipid-like molecules 0.666 Saccharolipids 0.652 Saccharolipids 0.652 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 590.209 444 7.400 731126242257892235 731117709671935910 3988 +1 C12H14O11 [M + H]+ C12H15O11+ Carbohydrates 0.935 Saccharides 0.935 Monosaccharides 0.494 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.903 Monosaccharides 0.758 Monosaccharides 0.758 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Polyols; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 335.062 444 7.401 731126237816124236 731117709709684650 3989 +1 C22H30F3N5O8 [M + H]+ C22H31F3N5O8+ Carbohydrates 0.514 Nucleosides 0.307 Pyrimidine nucleosides 0.218 Benzenoids 0.808 Phenol ethers 0.541 Phenol ethers 0.541 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Alkyl fluorides; Carboxylic acid derivatives; Organofluorides; Monosaccharides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Alkyl halides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 550.214 444 7.401 731126392011323623 731117709751627694 3990 +2 C25H30O14 [M + H]+ C25H31O14+ Shikimates and Phenylpropanoids 0.701 Flavonoids 0.332 Secoiridoid monoterpenoids 0.183 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.960 Glycosyl compounds 0.686 O-glycosyl compounds 0.685 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Phenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 555.169 444 7.401 731126467492019626 731117709789376434 3991 +1 C30H36N2O11 [M + H]+ C30H37N2O11+ Amino acids and Peptides 0.464 Macrolides 0.230 Simple coumarins 0.138 Benzenoids 0.935 Benzene and substituted derivatives 0.684 Benzoic acids and derivatives 0.576 Benzoic acids and derivatives 0.576 Organic compounds; Organoheterocyclic compounds; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 601.240 444 7.402 731126399774980401 731117709827125174 3992 +1 C30H28N4O4 [M + H]+ C30H29N4O4+ Alkaloids 0.669 Tryptophan alkaloids 0.090 Pyridine alkaloids 0.090 Organoheterocyclic compounds 0.996 Pyridines and derivatives 0.957 Pyridinecarboxylic acids and derivatives 0.669 Pyridinecarboxylic acids and derivatives 0.669 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Pyridinecarboxylic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 509.219 444 7.404 731126194195362279 731117709864873914 3993 +1 C13H15NO3 [M + H]+ C13H16NO3+ Alkaloids 0.540 Ornithine alkaloids 0.067 Pyrrolidine alkaloids 0.165 Benzenoids 0.995 Phenol ethers 0.710 Phenol ethers 0.710 Organic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 234.113 445 7.411 731126232694878970 731117709902622654 3994 +1 C17H21NO6 [M + H]+ C17H22NO6+ Amino acids and Peptides 0.608 Phenylpropanoids (C6-C3) 0.788 Cinnamic acid amides 0.312 Phenylpropanoids and polyketides 0.917 Cinnamic acids and derivatives 0.966 Cinnamic acid esters 0.837 Cinnamic acid esters 0.837 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Alcohols and polyols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Acetamides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 336.145 445 7.412 731126195747254781 731117709944565698 3995 +1 C17H21NO6 [M + Na]+ C17H21NNaO6+ Alkaloids 0.855 Tyrosine alkaloids 0.446 Pyrrolidine alkaloids 0.110 Organic acids and derivatives 0.974 Carboxylic acids and derivatives 0.969 Amino acids, peptides, and analogues 0.706 Amino acids and derivatives 0.705 Amino acids and derivatives 0.705 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 358.127 445 7.412 731126210389570125 731117709978120134 3996 +1 C15H14N2O2 [M + H]+ C15H15N2O2+ Alkaloids 0.988 Nicotinic acid alkaloids 0.713 Pyridine alkaloids 0.712 Organic oxygen compounds 0.999 Organooxygen compounds 0.996 Carbonyl compounds 0.504 Ketones 0.488 Aryl ketones 0.550 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl ketones; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 255.113 445 7.413 731126234108359440 731117710020063178 3997 +1 C13H17NO2 [M + H]+ C13H18NO2+ Alkaloids 0.486 Ornithine alkaloids 0.295 Pyrrolidine alkaloids 0.180 Benzenoids 0.997 Phenol ethers 0.823 Phenol ethers 0.823 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 220.134 445 7.422 731126236058710822 731117710057811918 3998 +1 C20H20O4 [M + H]+ C20H21O4+ Shikimates and Phenylpropanoids 0.987 Lignans 0.479 Neolignans 0.136 Benzenoids 0.999 Benzene and substituted derivatives 0.879 Methoxybenzenes 0.875 Dimethoxybenzenes 0.559 Dimethoxybenzenes 0.559 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 325.144 445 7.423 731126251409863679 731117710099754962 3999 +1 C21H22O5 [M + H]+ C21H23O5+ Shikimates and Phenylpropanoids 0.999 Lignans 0.758 Furofuranoid lignans 0.207 Lignans, neolignans and related compounds 0.684 Furanoid lignans 0.588 Furanoid lignans 0.588 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 355.154 445 7.423 731126224964776580 731117710137503702 4000 +1 C23H32O12 [M + H]+ C23H33O12+ Terpenoids 0.584 Monoterpenoids 0.611 Arylnaphthalene and aryltetralin lignans 0.220 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.996 Glycosyl compounds 0.974 O-glycosyl compounds 0.970 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Ethers; Primary alcohols; Organooxygen compounds; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 501.197 446 7.432 731126222985065081 731117710175252442 4001 +1 C16H17NO4 [M + H]+ C16H18NO4+ Alkaloids 0.459 Phenylpropanoids (C6-C3) 0.878 Piperidine alkaloids 0.648 Phenylpropanoids and polyketides 0.900 Cinnamic acids and derivatives 0.938 Cinnamic acids and derivatives 0.938 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 288.124 446 7.433 731126230035690189 731117710213001182 4002 +1 C24H31N5O8 [M + H]+ C24H32N5O8+ Carbohydrates 0.843 Nucleosides 0.700 Purine nucleosides 0.317 Organic oxygen compounds 1.000 Organooxygen compounds 0.996 Carbohydrates and carbohydrate conjugates 0.814 Glycosyl compounds 0.776 Glycosylamines 0.686 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Pyrimidines and pyrimidine derivatives; Alcohols and polyols; Purines and purine derivatives; Ethers; Organic acids and derivatives; Organonitrogen compounds; Primary alcohols; Nucleosides, nucleotides, and analogues; Organooxygen compounds; Azoles; Diazines; Monosaccharides; Secondary alcohols; Imidazopyrimidines; Carbonyl compounds; Glycosyl compounds; Glycosylamines; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 518.224 446 7.433 731126268468098149 731117710254944226 4003 +1 C23H32O12 [M + Na]+ C23H32NaO12+ Shikimates and Phenylpropanoids 0.829 Phenylpropanoids (C6-C3) 0.165 Cinnamic acids and derivatives 0.178 Lipids and lipid-like molecules 0.979 Saccharolipids 0.983 Saccharolipids 0.983 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; Phenoxy compounds; Chemical entities 523.179 446 7.435 731126288147772716 731117710292692966 4004 +1 C12H12O4 [M + H]+ C12H13O4+ Shikimates and Phenylpropanoids 0.956 Coumarins 0.543 Simple coumarins 0.236 Organoheterocyclic compounds 0.787 Benzopyrans 0.609 1-benzopyrans 0.611 1-benzopyrans 0.611 Organic compounds; Organoheterocyclic compounds; Styrenes; Benzopyrans; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Pyranones and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 221.081 446 7.440 731126294560863634 731117710334636010 4005 +1 C29H31NO6 [M + H]+ C29H32NO6+ Alkaloids 0.986 Tyrosine alkaloids 0.998 Isoquinoline alkaloids 0.925 Organoheterocyclic compounds 0.929 Isoquinolines and derivatives 0.633 Benzylisoquinolines 0.506 Benzylisoquinolines 0.506 Organic compounds; Organoheterocyclic compounds; Benzylisoquinolines; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Quaternary ammonium salts; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Diarylethers; Isoquinolines and derivatives; Tetrahydroisoquinolines; Organic cations; Aralkylamines; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 490.223 446 7.440 731126249514038234 731117710372384750 4006 +1 C16H21NO4 [M + H]+ C16H22NO4+ Alkaloids 0.420 Phenylpropanoids (C6-C3) 0.899 Cinnamic acid amides 0.485 Phenylpropanoids and polyketides 0.987 Cinnamic acids and derivatives 0.985 Cinnamic acids and derivatives 0.985 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; N-acylpyrrolidines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 292.155 446 7.441 731126308343346805 731117710410133490 4007 +1 C17H21NO4 [M + H]+ C17H22NO4+ Alkaloids 0.998 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 304.155 447 7.443 731126246854849476 731117710447882230 4008 +1 C16H15NO3 [M + H]+ C16H16NO3+ Alkaloids 0.499 Anthranilic acid alkaloids 0.244 Anthranillic acid derivatives 0.460 Benzenoids 0.999 Benzene and substituted derivatives 0.998 Anilides 0.876 Aromatic anilides 0.885 Benzanilides 0.889 Organic compounds; Benzoic acids and derivatives; Benzamides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Anilides; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Aromatic anilides; Benzanilides; Chemical entities 270.113 447 7.443 731126250453562341 731117710489825274 4009 +1 C18H19NO5 [M + Na]+ C18H19NNaO5+ Amino acids and Peptides 0.855 Small peptides 0.661 Dipeptides 0.301 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.987 Amino acids and derivatives 0.986 Alpha amino acid esters 0.782 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Benzoic acids and derivatives; Benzamides; Hippuric acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Fatty acid esters; Amino acids and derivatives; Alpha amino acid esters; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Methyl esters; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 352.116 447 7.443 731126253968389131 731117710527574014 4010 +1 C24H41NO10 [M + H]+ C24H42NO10+ Amino acids and Peptides 0.880 Amino acid glycosides 0.968 Cyanogenic glycosides 0.969 Lipids and lipid-like molecules 0.743 Prenol lipids 0.560 Terpene glycosides 0.538 Terpene glycosides 0.538 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty acyl glycosides of mono- and disaccharides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 504.281 447 7.443 731126259706197048 731117710565322754 4011 +1 C17H19NO4 [M - H2O + H]+ C17H18NO3+ Alkaloids 0.694 Tyrosine alkaloids 0.113 Piperidine alkaloids 0.040 Benzenoids 0.999 Benzene and substituted derivatives 0.984 Benzoic acids and derivatives 0.841 Benzamides 0.805 Benzamides 0.805 Organic compounds; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Benzamides; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 284.129 447 7.451 731126251065930736 731117710603071494 4012 +1 C20H29NO11 [M + H]+ C20H30NO11+ Amino acids and Peptides 0.988 Amino acid glycosides 0.997 Cyanogenic glycosides 0.998 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.994 Glycosyl compounds 0.982 Cyanogenic glycosides 0.886 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Cyanogenic glycosides; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 460.182 447 7.451 731126275002823840 731117710640820234 4013 +1 C17H19NO4 [M + Na]+ C17H19NNaO4+ Alkaloids 0.744 Tyrosine alkaloids 0.349 Simple indole alkaloids 0.552 Benzenoids 0.818 Benzene and substituted derivatives 0.668 Benzene and substituted derivatives 0.668 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 324.121 447 7.451 731126237166007099 731117710678568974 4014 +1 C20H22O5 [M + Na]+ C20H22NaO5+ Shikimates and Phenylpropanoids 0.997 Flavonoids 0.696 Flavanones 0.234 Organoheterocyclic compounds 0.852 Benzopyrans 0.798 1-benzopyrans 0.811 Chromones 0.712 Chromones 0.712 Organic compounds; Organoheterocyclic compounds; Ketones; Benzopyrans; Alkyl aryl ethers; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Aryl ketones; Aryl alkyl ketones; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 365.136 448 7.462 731126276873483435 731117710716317714 4015 +2 C22H24NO2 [M + Na]+ C22H24NNaO2+ Alkaloids 0.932 Tyrosine alkaloids 0.487 Isoquinoline alkaloids 0.337 Benzenoids 0.999 Phenol ethers 0.792 Anisoles 0.595 Anisoles 0.595 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 357.170 448 7.462 731126308251072109 731117710754066454 4016 +1 C16H21NO3 [M + H]+ C16H22NO3+ Alkaloids 0.911 Pseudoalkaloids (transamidation) 0.324 Capsaicins and Capsaicinoids 0.321 Benzenoids 0.995 Phenol ethers 0.893 Anisoles 0.781 Anisoles 0.781 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 276.160 448 7.463 731126237715460934 731117710921838630 4020 +1 C14H17NO2 [M + H]+ C14H18NO2+ Alkaloids 0.700 Phenylpropanoids (C6-C3) 0.772 Piperidine alkaloids 0.717 Phenylpropanoids and polyketides 0.978 Cinnamic acids and derivatives 0.995 Hydroxycinnamic acids and derivatives 0.895 Coumaric acids and derivatives 0.849 Coumaric acids and derivatives 0.849 Organic compounds; Organoheterocyclic compounds; Styrenes; Coumaric acids and derivatives; Phenols; Piperidines; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 232.134 448 7.463 731126251317588987 731117710879895586 4019 +1 C19H21NO4 [M + H]+ C19H22NO4+ Amino acids and Peptides 0.977 Phenylpropanoids (C6-C3) 0.995 Cinnamic acid amides 1.000 Phenylpropanoids and polyketides 0.985 Cinnamic acids and derivatives 0.986 Cinnamic acid amides 0.985 Cinnamic acid amides 0.985 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 328.155 448 7.468 731126239598703458 731117711039279154 4023 +1 C17H21NO7 [M + H]+ C17H22NO7+ Alkaloids 0.369 Coumarins 0.071 Simple coumarins 0.087 Benzenoids 0.984 Phenol ethers 0.963 Anisoles 0.950 Anisoles 0.950 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Fatty Acyls; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 352.139 448 7.471 731126312210495158 731117711081222198 4024 +1 C16H21NO3 [M + Na]+ C16H21NNaO3+ Alkaloids 0.969 Lysine alkaloids 0.941 Piperidine alkaloids 0.910 Organoheterocyclic compounds 0.984 Piperidines 0.929 N-acylpiperidines 0.810 N-acylpiperidines 0.810 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 298.142 448 7.472 731126471535328735 731117711118970938 4025 +1 C15H15NO4 [M + H]+ C15H16NO4+ Amino acids and Peptides 0.777 Phenylpropanoids (C6-C3) 0.986 Cinnamic acid amides 0.983 Phenylpropanoids and polyketides 0.957 Cinnamic acids and derivatives 0.969 Hydroxycinnamic acids and derivatives 0.882 Hydroxycinnamic acids and derivatives 0.882 Organic compounds; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 274.108 448 7.474 731126240408204141 731117711160913982 4026 +1 C20H22O5 [M + H]+ C20H23O5+ Shikimates and Phenylpropanoids 0.997 Lignans 0.948 Furanoid lignans 0.388 Lignans, neolignans and related compounds 0.801 Lignans, neolignans and related compounds 0.801 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 343.155 448 7.474 731126474538450434 731117711198662722 4027 +1 C15H17NO3 [M + H]+ C15H18NO3+ Alkaloids 0.734 Phenylpropanoids (C6-C3) 0.917 Cinnamic acid amides 0.907 Phenylpropanoids and polyketides 0.929 Cinnamic acids and derivatives 0.957 Cinnamic acids and derivatives 0.957 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 260.128 448 7.475 731126241158984568 731117711240605766 4028 +1 C10H18N3O5 [M + H]+ C10H19N3O5+ Amino acids and Peptides 0.829 Small peptides 0.688 Dipeptides 0.133 Organoheterocyclic compounds 0.915 Heteroaromatic compounds 0.712 Heteroaromatic compounds 0.712 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 261.132 449 7.475 731126245210682297 731117711278354506 4029 +1 C15H17NO3 [M + Na]+ C15H17NNaO3+ Alkaloids 0.735 Ornithine alkaloids 0.145 Pyrrolidine alkaloids 0.089 Benzenoids 0.824 Benzene and substituted derivatives 0.680 Benzene and substituted derivatives 0.680 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 282.111 449 7.476 731126244266963886 731117711316103246 4030 +1 C24H24N2O6 [M + H]+ C24H25N2O6+ Shikimates and Phenylpropanoids 0.449 Phenylpropanoids (C6-C3) 0.205 Cinnamic acid amides 0.117 Phenylpropanoids and polyketides 0.563 Cinnamic acids and derivatives 0.606 Cinnamic acids and derivatives 0.606 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 437.172 449 7.476 731126249035887567 731117711358046290 4031 +1 C20H26N2O5 [M + H]+ C20H27N2O5+ Alkaloids 0.586 Lysine alkaloids 0.866 Piperidine alkaloids 0.828 Organoheterocyclic compounds 0.997 Benzodioxoles 0.975 Benzodioxoles 0.975 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 375.192 449 7.477 731126476614630963 731117711395795030 4032 +1 C21H24O6 [M + H]+ C21H25O6+ Shikimates and Phenylpropanoids 0.999 Lignans 0.999 Furofuranoid lignans 0.891 Lignans, neolignans and related compounds 0.977 Furanoid lignans 0.961 Tetrahydrofuran lignans 0.518 Tetrahydrofuran lignans 0.518 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Acetals; Furofurans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 373.165 449 7.478 731126265607582810 731117711441932378 4033 +1 C15H17NO4 [M + H]+ C15H18NO4+ Alkaloids 0.694 Ornithine alkaloids 0.344 Pyrrolidine alkaloids 0.449 Benzenoids 0.954 Phenol ethers 0.710 Anisoles 0.507 Anisoles 0.507 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Lactams; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 276.124 449 7.482 731126279452980426 731117711483875422 4034 +2 C14H13N7O3 [M + H]+ C14H14N7O3+ Alkaloids 0.475 Pseudoalkaloids (transamidation) 0.096 Purine alkaloids 0.148 Benzenoids 0.980 Phenol ethers 0.839 Anisoles 0.844 Anisoles 0.844 Organic compounds; Organoheterocyclic compounds; Triazoles; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Diazines; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 328.116 449 7.485 731126346649925556 731117711521624162 4035 +2 C15H15NO4 [M + Na]+ C15H15NNaO4+ Alkaloids 0.537 Ornithine alkaloids 0.177 Pyrrolidine alkaloids 0.487 Benzenoids 0.975 Phenol ethers 0.754 Anisoles 0.599 Anisoles 0.599 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 296.090 449 7.486 731126255893574703 731117711559372902 4036 +1 C15H16O3 [M + H]+ C15H17O3+ Terpenoids 0.998 Sesquiterpenoids 0.992 Eudesmane sesquiterpenoids 0.709 Lipids and lipid-like molecules 0.463 Prenol lipids 0.575 Terpene lactones 0.503 Sesquiterpene lactones 0.531 Sesquiterpene lactones 0.531 Organic compounds; Organoheterocyclic compounds; Lactones; Ketones; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Gamma butyrolactones; Terpene lactones; Sesquiterpene lactones; Sesquiterpenoids; Carbonyl compounds; Tetrahydrofurans; Cyclic ketones; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 245.117 449 7.489 731126255570613282 731117711601315946 4037 +1 C15H17NO4 [M + Na]+ C15H17NNaO4+ Alkaloids 0.318 Lysine alkaloids 0.082 Piperidine alkaloids 0.096 Benzenoids 0.826 Benzenoids 0.826 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 298.106 450 7.495 731126268749116533 731117711676813422 4038 +1 C24H27NO6 [M + H]+ C24H28NO6+ Shikimates and Phenylpropanoids 0.690 Tyrosine alkaloids 0.767 Isoquinoline alkaloids 0.157 Benzenoids 0.999 Phenols 0.800 Methoxyphenols 0.730 Methoxyphenols 0.730 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 426.192 450 7.503 731126442758208489 731117711714562162 4040 +1 C16H21ClN2O4 [M + H]+ C16H22ClN2O4+ Amino acids and Peptides 0.584 Oligopeptides 0.237 Dipeptides 0.074 Benzenoids 0.753 Benzene and substituted derivatives 0.751 Benzene and substituted derivatives 0.751 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Organochlorides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 341.126 450 7.503 731126274914743445 731117711752310902 4041 +1 C35H49NO14 [M + H]+ C35H50NO14+ Alkaloids 0.856 Tyrosine alkaloids 0.650 Terpenoid alkaloids 0.293 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.910 Glycosyl compounds 0.735 O-glycosyl compounds 0.732 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzenoids; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 708.323 450 7.506 731126433895644017 731117711794253946 4042 +1 C16H19NO6 [M + Na]+ C16H19NNaO6+ Alkaloids 0.712 Ornithine alkaloids 0.149 Pyrrolidine alkaloids 0.089 Benzenoids 0.791 Benzene and substituted derivatives 0.580 Benzene and substituted derivatives 0.580 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Lactams; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 344.111 450 7.507 731126288969856323 731117711832002686 4043 +1 C15H12O5 [M + H]+ C15H13O5+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.994 Flavanones 0.981 Phenylpropanoids and polyketides 0.999 Flavonoids 0.991 Hydroxyflavonoids 0.993 4'-hydroxyflavonoids 0.892 4'-hydroxyflavonoids 0.892 Organic compounds; Organoheterocyclic compounds; Ketones; Benzopyrans; Alkyl aryl ethers; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Flavonoids; Flavans; Flavanones; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Aryl ketones; Aryl alkyl ketones; Vinylogous acids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 273.076 450 7.507 731126309295453844 731117711903305858 4044 +1 C33H33N3O6 [M + H]+ C33H34N3O6+ Amino acids and Peptides 0.155 Small peptides 0.053 Dipeptides 0.045 Benzenoids 0.999 Triphenyl compounds 0.572 Triphenyl compounds 0.572 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Benzamides; Hippuric acids and derivatives; Phenethylamines; Amphetamines and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Fatty Acyls; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Phenylalanine and derivatives; Triphenyl compounds; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 568.245 451 7.510 731126313418454733 731117711941054598 4046 +1 C20H26N2O5 [M + Na]+ C20H26N2NaO5+ Amino acids and Peptides 0.626 Small peptides 0.265 Simple coumarins 0.037 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.994 Amino acids, peptides, and analogues 0.593 Amino acids and derivatives 0.588 Alpha amino acids and derivatives 0.580 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Dialkyl ethers; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 397.174 451 7.511 731126261794960452 731117711982997642 4047 +1 C18H25NO5 [M + H]+ C18H26NO5+ Alkaloids 0.804 Lysine alkaloids 0.780 Piperidine alkaloids 0.825 Organoheterocyclic compounds 0.958 Benzodioxoles 0.957 Benzodioxoles 0.957 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 336.181 451 7.515 731126287409575182 731117712020746382 4048 +1 C17H23NO5 [M + H]+ C17H24NO5+ Alkaloids 0.987 Lysine alkaloids 0.288 Isoquinoline alkaloids 0.146 Organoheterocyclic compounds 0.971 Isocoumarans 0.715 Isobenzofuranones 0.774 Phthalides 0.787 Phthalides 0.787 Organic compounds; Organoheterocyclic compounds; Lactones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Phthalides; Phenol ethers; Benzenoids; Isobenzofuranones; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Isocoumarans; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 322.166 451 7.518 731126290748241251 731117712058495122 4049 +1 C15H17NO5 [M + Na]+ C15H17NNaO5+ Alkaloids 0.550 Lysine alkaloids 0.226 Piperidine alkaloids 0.214 Benzenoids 0.900 Benzene and substituted derivatives 0.749 Benzene and substituted derivatives 0.749 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 314.100 451 7.521 731126264743556175 731117712096243862 4050 +1 C16H19NO3 [M + Na]+ C16H19NNaO3+ Amino acids and Peptides 0.625 Phenylpropanoids (C6-C3) 0.308 Cinnamic acid amides 0.215 Organic acids and derivatives 0.968 Carboxylic acids and derivatives 0.942 Amino acids, peptides, and analogues 0.504 Amino acids and derivatives 0.503 Amino acids and derivatives 0.503 Organic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 296.126 451 7.521 731126255050519575 731117712133992602 4051 +1 C24H28O9 [M + H]+ C24H29O9+ Shikimates and Phenylpropanoids 0.987 Lignans 0.981 Arylnaphthalene and aryltetralin lignans 0.523 Lignans, neolignans and related compounds 0.669 Lignans, neolignans and related compounds 0.669 Organic compounds; Organoheterocyclic compounds; Lactones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Gamma butyrolactones; Lignans, neolignans and related compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 461.181 451 7.524 731126272695956618 731117712171741342 4052 +1 C19H19NO5 [M + H]+ C19H20NO5+ Shikimates and Phenylpropanoids 0.895 Flavonoids 0.783 Chalcones 0.568 Benzenoids 1.000 Benzene and substituted derivatives 0.976 Methoxybenzenes 0.951 Dimethoxybenzenes 0.631 Dimethoxybenzenes 0.631 Organic compounds; Styrenes; Ketones; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Acryloyl compounds; Organonitrogen compounds; Organooxygen compounds; Enones; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl ketones; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 342.133 451 7.525 731126287975806233 731117712213684386 4053 +1 C30H32N2O10 [M + Na]+ C30H32N2NaO10+ Shikimates and Phenylpropanoids 0.498 Coumarins 0.299 Simple coumarins 0.360 Benzenoids 0.993 Phenol ethers 0.849 Anisoles 0.794 Anisoles 0.794 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 603.196 452 7.527 731126272599487615 731117712289181866 4055 +2 C12H22N2O3 [M + Na]+ C12H22N2NaO3+ Amino acids and Peptides 0.740 Small peptides 0.371 Dipeptides 0.079 Organic acids and derivatives 0.961 Carboxylic acids and derivatives 0.919 Amino acids, peptides, and analogues 0.742 Amino acids and derivatives 0.738 Valine and derivatives 0.618 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Amines; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Valine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 265.152 452 7.528 731126291377386863 731117712402428086 4058 +1 C15H14N4O6S [M + H]+ C15H15N4O6S+ Shikimates and Phenylpropanoids 0.414 Phenylpropanoids (C6-C3) 0.076 Imidazole alkaloids 0.025 Benzenoids 0.999 Benzene and substituted derivatives 0.994 Benzenesulfonamides 0.870 Benzenesulfonamides 0.870 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Benzenesulfonamides; Nitrobenzenes; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organosulfonic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Organic nitro compounds; Sulfonyls; Organic oxoazanium compounds; Organosulfonamides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic zwitterions; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Propargyl-type 1,3-dipolar organic compounds; Organic oxides; Methoxybenzenes; C-nitro compounds; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Benzenesulfonyl compounds; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Nitroaromatic compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 379.072 452 7.528 731126297085834669 731117712364679346 4057 +1 C29H34O14 [M + K]+ C29H34KO14+ Shikimates and Phenylpropanoids 0.964 Flavonoids 0.868 Flavonols 0.530 Phenylpropanoids and polyketides 0.916 Flavonoids 0.677 Flavonoid glycosides 0.711 Flavonoid O-glycosides 0.567 Flavonoid O-glycosides 0.567 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alcohols and polyols; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonoid glycosides; Monosaccharides; Flavonoid O-glycosides; Flavones; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 645.157 452 7.528 731126397929486630 731117712477925562 4059 +1 C14H17NO4 [M + H]+ C14H18NO4+ Shikimates and Phenylpropanoids 0.926 Coumarins 0.969 Simple coumarins 0.941 Phenylpropanoids and polyketides 0.638 Coumarins and derivatives 0.825 Coumarins and derivatives 0.825 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Coumarins and derivatives; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Pyranones and derivatives; Carboxylic acid derivatives; Benzenoids; 1-benzopyrans; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 264.123 452 7.528 731126300382557688 731117712515674302 4061 +1 C15H19NO3 [M + Na]+ C15H19NNaO3+ Amino acids and Peptides 0.738 Small peptides 0.366 Cinnamic acid amides 0.181 Benzenoids 0.862 Benzene and substituted derivatives 0.783 Benzene and substituted derivatives 0.783 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 284.126 452 7.529 731126282690983136 731117712553423042 4062 +1 C12H17NO7S [M + H]+ C12H18NO7S+ Alkaloids 0.359 Cyclic polyketides 0.088 Phenylalanine-derived alkaloids 0.053 Benzenoids 0.784 Phenol ethers 0.652 Anisoles 0.576 Anisoles 0.576 Organic compounds; Organosulfur compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organosulfonic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Organic sulfuric acids and derivatives; Sulfonyls; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 320.079 452 7.529 731126412722797070 731117712641503434 4064 +1 C15H19NO3 [M + H]+ C15H20NO3+ Alkaloids 0.731 Phenylpropanoids (C6-C3) 0.690 Cinnamic acid amides 0.347 Phenylpropanoids and polyketides 0.941 Cinnamic acids and derivatives 0.973 Cinnamic acids and derivatives 0.973 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; N-acylpyrrolidines; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 262.144 452 7.529 731126288051303716 731117712683446478 4065 +2 C28H28N6O5 [M + H]+ C28H29N6O5+ Alkaloids 0.857 Anthranilic acid alkaloids 0.168 Benzodiazepine alkaloids 0.040 Benzenoids 0.987 Phenol ethers 0.593 Phenol ethers 0.593 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Lactams; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Dialkyl ethers; Diazines; Secondary carboxylic acid amides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 529.219 452 7.529 731126323598030596 731117712725389522 4066 +1 C29H34N6O6 [M + Na]+ C29H34N6NaO6+ Amino acids and Peptides 0.554 Oligopeptides 0.778 Cyclic peptides 0.144 Organic acids and derivatives 0.991 Carboxylic acids and derivatives 0.974 Amino acids, peptides, and analogues 0.728 Amino acids and derivatives 0.713 Alpha amino acids and derivatives 0.759 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Lactams; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 585.246 452 7.530 731126299162015201 731117712859607254 4067 +7 C19H12S [M + CH2O2 + H]+ C20H15O2S+ Shikimates and Phenylpropanoids 0.388 Flavonoids 0.182 Chalcones 0.139 Benzenoids 0.999 Thiophenol ethers 0.530 Thiophenol ethers 0.530 Organic compounds; Organosulfur compounds; Thioethers; Benzene and substituted derivatives; Thiophenol ethers; Benzenoids; Sulfenyl compounds; Hydrocarbon derivatives; Aryl thioethers; Chemical entities 319.078 452 7.530 731126296305694115 731117712943493342 4069 +1 C30H32N2O10 [M + H]+ C30H33N2O10+ Shikimates and Phenylpropanoids 0.381 Coumarins 0.173 Simple coumarins 0.192 Benzenoids 0.994 Phenol ethers 0.831 Anisoles 0.856 Anisoles 0.856 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 581.214 452 7.532 731126385090721977 731117713102876910 4073 +1 C13H14O3 [M + H]+ C13H15O3+ Shikimates and Phenylpropanoids 0.867 Styrylpyrones 0.928 Kavalactones and derivatives 0.928 Phenylpropanoids and polyketides 0.465 Kavalactones 0.709 Kavalactones 0.709 Organic compounds; Organoheterocyclic compounds; Lactones; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Organooxygen compounds; Kavalactones; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 219.102 452 7.533 731126284192543991 731117713144819954 4074 +3 C35H32O8 [M + H3N + H]+ C35H36NO8+ Shikimates and Phenylpropanoids 0.923 Flavonoids 0.572 Chalcones 0.577 Phenylpropanoids and polyketides 0.774 Linear 1,3-diarylpropanoids 0.491 Chalcones and dihydrochalcones 0.537 Chalcones and dihydrochalcones 0.537 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Chalcones and dihydrochalcones; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl ketones; Aryl alkyl ketones; Vinylogous acids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Phenylketones; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 598.240 452 7.533 731126294263068038 731117713186762998 4075 +1 C25H31N3O14 [M + K]+ C25H31KN3O14+ Carbohydrates 0.787 Aminosugars and aminoglycosides 0.539 Aminoglycosides 0.482 Organic oxygen compounds 0.999 Organooxygen compounds 0.995 Carbohydrates and carbohydrate conjugates 0.894 Glycosyl compounds 0.880 O-glycosyl compounds 0.806 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 636.141 452 7.533 731126411942656503 731117713224511738 4076 +1 C11H18N4O4 [M + Na]+ C11H18N4NaO4+ Amino acids and Peptides 0.773 Small peptides 0.700 Dipeptides 0.323 Organic acids and derivatives 0.853 Carboxylic acids and derivatives 0.675 Carboxylic acid derivatives 0.512 Carboxylic acid derivatives 0.512 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 293.122 452 7.534 731126285534721282 731117713308397822 4077 +1 C16H17NO4 [M + H]+ C16H18NO4+ Alkaloids 0.760 Phenylpropanoids (C6-C3) 0.824 Cinnamic acid amides 0.714 Phenylpropanoids and polyketides 0.891 Cinnamic acids and derivatives 0.942 Hydroxycinnamic acids and derivatives 0.857 Coumaric acids and derivatives 0.651 Coumaric acids and derivatives 0.651 Organic compounds; Organoheterocyclic compounds; Styrenes; Coumaric acids and derivatives; Phenols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 288.124 452 7.534 731126289481561432 731117713350340866 4079 +1 C15H17NO5 [M + H]+ C15H18NO5+ Alkaloids 0.725 Lysine alkaloids 0.151 Pyrrolidine alkaloids 0.124 Benzenoids 0.995 Phenol ethers 0.976 Anisoles 0.961 Anisoles 0.961 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Lactams; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 292.118 452 7.534 731126292371436921 731117713400672518 4080 +1 C31H35NO7 [M + H]+ C31H36NO7+ Alkaloids 0.983 Tyrosine alkaloids 0.950 Isoquinoline alkaloids 0.902 Organoheterocyclic compounds 0.961 Tetrahydroisoquinolines 0.557 Tetrahydroisoquinolines 0.557 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Tetrahydroisoquinolines; Aralkylamines; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 534.249 452 7.536 731126482188861077 731117713446809866 4081 +1 C16H19NO3 [M + H]+ C16H20NO3+ Alkaloids 0.989 Lysine alkaloids 0.987 Piperidine alkaloids 0.996 Organoheterocyclic compounds 0.999 Piperidines 0.982 N-acylpiperidines 0.989 N-acylpiperidines 0.989 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 274.144 452 7.537 731126414119500324 731117713492947214 4082 +1 C15H15NO5 [M + H]+ C15H16NO5+ Alkaloids 0.461 Coumarins 0.367 Cinnamic acid amides 0.146 Benzenoids 0.956 Phenol ethers 0.622 Anisoles 0.661 Anisoles 0.661 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 290.103 452 7.538 731126297329104312 731117713534890258 4083 +1 C22H20N2O5 [M + H]+ C22H21N2O5+ Amino acids and Peptides 0.767 Phenylpropanoids (C6-C3) 0.108 Cinnamic acid amides 0.140 Organic acids and derivatives 0.993 Carboxylic acids and derivatives 0.982 Amino acids, peptides, and analogues 0.540 Amino acids and derivatives 0.536 Alpha amino acids and derivatives 0.548 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Styrenes; Alpha amino acids and derivatives; Furans; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 393.145 452 7.538 731126306120365649 731117713610387738 4085 +1 C22H22N2O4 [M + H]+ C22H23N2O4+ Alkaloids 0.762 Phenylpropanoids (C6-C3) 0.211 Pyridine alkaloids 0.168 Alkaloids and derivatives 0.781 Lupin alkaloids 0.947 Cytisine and derivatives 0.972 Cytisine and derivatives 0.972 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyridines and derivatives; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Pyridinones; Tertiary carboxylic acid amides; Carbonyl compounds; Hydropyridines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Lupin alkaloids; Cytisine and derivatives; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 379.166 452 7.538 731126386307070148 731117713572638998 4084 +1 C17H25N [M + H]+ C17H26N+ Terpenoids 0.564 Pseudoalkaloids (transamidation) 0.625 Terpenoid alkaloids 0.182 Lipids and lipid-like molecules 0.732 Prenol lipids 0.584 Prenol lipids 0.584 Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Organonitrogen compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic nitrogen compounds; Chemical entities 244.206 452 7.538 731126306485270108 731117713648136478 4086 +2 C19H19N5O4 [M + Na]+ C19H19N5NaO4+ Alkaloids 0.690 Small peptides 0.221 Pyridine alkaloids 0.205 Benzenoids 0.892 Benzene and substituted derivatives 0.712 Benzene and substituted derivatives 0.712 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 404.132 452 7.539 731126328845104944 731117713685885218 4087 +1 C22H22N2O5 [M + H]+ C22H23N2O5+ Amino acids and Peptides 0.538 Phenylpropanoids (C6-C3) 0.238 Benzodiazepine alkaloids 0.069 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.991 Amino acids, peptides, and analogues 0.759 Amino acids and derivatives 0.755 Alpha amino acids and derivatives 0.816 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Styrenes; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; N-arylamides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 395.161 452 7.539 731126297563985347 731117713727828262 4088 +2 C17H19NO7 [M + Na]+ C17H19NNaO7+ Alkaloids 0.527 Tyrosine alkaloids 0.196 Simple coumarins 0.158 Organic oxygen compounds 1.000 Organooxygen compounds 0.998 Ethers 0.799 Alkyl aryl ethers 0.679 Alkyl aryl ethers 0.679 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Secondary alcohols; Polyols; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 372.106 452 7.540 731126395572287749 731117713765577002 4089 +1 C18H23NO7 [M + Na]+ C18H23NNaO7+ Alkaloids 0.960 Ornithine alkaloids 0.807 Pyrrolidine alkaloids 0.633 Organic acids and derivatives 0.972 Carboxylic acids and derivatives 0.957 Amino acids, peptides, and analogues 0.622 Amino acids and derivatives 0.622 Amino acids and derivatives 0.622 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Methyl esters; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 388.137 453 7.543 731126314488002263 731117713807520046 4090 +2 C19H19N5O3 [M + K]+ C19H19KN5O3+ Alkaloids 0.775 Anthranilic acid alkaloids 0.049 Benzodiazepine alkaloids 0.071 Benzenoids 0.955 Phenol ethers 0.609 Phenol ethers 0.609 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 404.111 453 7.545 731126402488695124 731117713887211830 4092 +1 C19H27NO5 [M + H]+ C19H28NO5+ Alkaloids 0.258 Lysine alkaloids 0.190 Piperidine alkaloids 0.095 Benzenoids 0.665 Benzene and substituted derivatives 0.601 Benzene and substituted derivatives 0.601 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 350.197 453 7.546 731126299313010157 731117713924960570 4093 +1 C19H24N2O4 [M + H]+ C19H25N2O4+ Alkaloids 0.752 Ornithine alkaloids 0.595 Polyamines 0.849 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.998 Amino acids, peptides, and analogues 0.794 Amino acids and derivatives 0.787 Amino acids and derivatives 0.787 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Styrenes; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 345.182 453 7.547 731126304425866800 731117713962709310 4094 +1 C19H27NO5 [M - H2O + H]+ C19H26NO4+ Alkaloids 0.634 Lysine alkaloids 0.492 Piperidine alkaloids 0.371 Benzenoids 0.756 Benzene and substituted derivatives 0.603 Benzene and substituted derivatives 0.603 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 332.186 453 7.548 731126414870280762 731117714038206790 4096 +1 C16H19NO5 [M + H]+ C16H20NO5+ Amino acids and Peptides 0.530 Phenylpropanoids (C6-C3) 0.923 Cinnamic acid amides 0.842 Phenylpropanoids and polyketides 0.845 Cinnamic acids and derivatives 0.842 Cinnamic acids and derivatives 0.842 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid imides; N-substituted carboxylic acid imides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dicarboximides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 306.134 453 7.549 731126302743950874 731117714080149834 4097 +1 C19H27NO5 [M + Na]+ C19H27NNaO5+ Amino acids and Peptides 0.283 Linear polyketides 0.074 Open-chain polyketides 0.037 Lipids and lipid-like molecules 0.763 Fatty Acyls 0.718 Fatty amides 0.709 N-acyl amines 0.652 N-acyl amines 0.652 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 372.179 453 7.551 731126405261130134 731117714117898574 4098 +1 C18H23NO7 [M + H]+ C18H24NO7+ Polyketides 0.295 Cyclic polyketides 0.245 Cinnamic acid amides 0.064 Benzenoids 0.888 Phenol ethers 0.862 Anisoles 0.818 Anisoles 0.818 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 366.155 453 7.551 731126305403139643 731117714159841618 4099 +1 C16H17NO3 [M + H]+ C16H18NO3+ Alkaloids 0.998 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 272.129 453 7.555 731126319118513890 731117714235339098 4101 +1 C15H10O5 [M + H]+ C15H11O5+ Shikimates and Phenylpropanoids 0.997 Flavonoids 0.975 Flavones 0.957 Phenylpropanoids and polyketides 0.941 Flavonoids 0.912 Hydroxyflavonoids 0.930 4'-hydroxyflavonoids 0.747 4'-hydroxyflavonoids 0.747 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Phenols; Chromones; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavones; Benzene and substituted derivatives; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 271.060 453 7.557 731126313347151553 731117714273087838 4102 +1 C20H30N2O7 [M + H]+ C20H31N2O7+ Polyketides 0.267 Linear polyketides 0.183 Open-chain polyketides 0.038 Benzenoids 0.896 Phenol ethers 0.893 Anisoles 0.847 Anisoles 0.847 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 411.213 453 7.557 731126321760925421 731117714315030882 4103 +1 C31H40N2O7 [M + Na]+ C31H40N2NaO7+ Alkaloids 0.865 Tyrosine alkaloids 0.561 Isoquinoline alkaloids 0.079 Benzenoids 0.938 Benzene and substituted derivatives 0.803 Benzoic acids and derivatives 0.577 Benzoic acids and derivatives 0.577 Organic compounds; Organoheterocyclic compounds; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 575.274 454 7.563 731126308389484160 731117714356973926 4104 +2 C38H49NO15 [M + H]+ C38H50NO15+ Amino acids and Peptides 0.274 Monoterpenoids 0.096 Open-chain polyketides 0.023 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.690 Amino acids and derivatives 0.693 Amino acids and derivatives 0.693 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Styrenes; Coumaric acids and derivatives; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Prenol lipids; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Acetals; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 760.319 454 7.565 731126325858760463 731117714394722666 4105 +1 C31H40N2O7 [M + H]+ C31H41N2O7+ Alkaloids 0.657 Lysine alkaloids 0.185 Yohimbine-like alkaloids 0.142 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.530 Amino acids and derivatives 0.531 Amino acids and derivatives 0.531 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Styrenes; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 553.292 454 7.567 731126406850771372 731117714432471406 4106 +1 C18H22N2O2 [M + H]+ C18H23N2O2+ Amino acids and Peptides 0.838 Phenylpropanoids (C6-C3) 0.908 Cinnamic acid amides 0.826 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.838 Amino acids and derivatives 0.833 Amino acids and derivatives 0.833 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Styrenes; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Cinnamic acid amides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 299.176 454 7.567 731126311900116649 731117714474414450 4107 +1 C11H12O4 [M + H]+ C11H13O4+ Shikimates and Phenylpropanoids 0.529 Phenylpropanoids (C6-C3) 0.581 Cinnamic acids and derivatives 0.406 Benzenoids 0.979 Phenol ethers 0.948 Anisoles 0.943 Anisoles 0.943 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 209.081 454 7.568 731126322838861560 731117714554106234 4109 +1 C17H17NO3 [M + H]+ C17H18NO3+ Alkaloids 0.421 Small peptides 0.102 Dipeptides 0.107 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.874 Amino acids and derivatives 0.869 Phenylalanine and derivatives 0.526 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Benzoic acids and derivatives; Benzamides; Hippuric acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Benzoyl derivatives; Organooxygen compounds; Fatty acid esters; Amino acids and derivatives; Alpha amino acid esters; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acid esters; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Methyl esters; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 284.129 454 7.568 731126407983233463 731117714516357494 4108 +1 C23H30N2O2 [M + H]+ C23H31N2O2+ Alkaloids 0.707 Flavonoids 0.118 Piperidine alkaloids 0.039 Organoheterocyclic compounds 0.869 Piperidines 0.769 Phenylpiperidines 0.637 Phenylpiperidines 0.637 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Aniline and substituted anilines; Phenylpiperidines; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Tertiary alkylarylamines; Dialkylarylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 367.239 454 7.568 731126332477372218 731117714596049278 4110 +1 C20H24O6 [M - H2O + H]+ C20H23O5+ Shikimates and Phenylpropanoids 0.996 Diarylheptanoids 0.895 Dibenzylbutane lignans 0.736 Phenylpropanoids and polyketides 0.925 Diarylheptanoids 0.982 Linear diarylheptanoids 0.979 Linear diarylheptanoids 0.979 Organic compounds; Ketones; Alcohols and polyols; Phenols; Catechols; Phenylpropanoids and polyketides; Organooxygen compounds; Benzenediols; Fatty alcohols; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Diarylheptanoids; Linear diarylheptanoids; Beta-hydroxy ketones; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 343.154 454 7.569 731126308720834185 731117714633798018 4111 +1 C17H19NO4 [M + H]+ C17H20NO4+ Alkaloids 0.997 Lysine alkaloids 0.998 Piperidine alkaloids 0.999 Organoheterocyclic compounds 1.000 Benzodioxoles 0.994 Benzodioxoles 0.994 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 302.139 454 7.572 731126311866562207 731117714675741062 4112 +1 C28H29NO7 [M + H]+ C28H30NO7+ Alkaloids 0.434 Tyrosine alkaloids 0.872 Isoquinoline alkaloids 0.036 Lignans, neolignans and related compounds 0.522 Aryltetralin lignans 0.815 Aryltetralin lignans 0.815 Organic compounds; Naphthalenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Lignans, neolignans and related compounds; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryltetralin lignans; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 492.203 454 7.573 731126688586368920 731117714726072714 4113 +1 C20H24O6 [M + Na]+ C20H24NaO6+ Polyketides 0.240 Macrolides 0.155 Zearalenones 0.106 Benzenoids 0.664 Benzenoids 0.664 Organic compounds; Organoheterocyclic compounds; Ketones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 383.147 454 7.575 731126328727664420 731117714763821454 4114 +1 C16H21NO4 [M + H]+ C16H22NO4+ Alkaloids 0.829 Lysine alkaloids 0.662 Piperidine alkaloids 0.570 Phenylpropanoids and polyketides 0.765 Cinnamic acids and derivatives 0.927 Cinnamic acids and derivatives 0.927 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 292.155 455 7.576 731126326857004825 731117714809958802 4115 +1 C14H13NO3 [M + H]+ C14H14NO3+ Shikimates and Phenylpropanoids 0.561 Coumarins 0.305 Cinnamic acid amides 0.224 Benzenoids 0.996 Phenol ethers 0.926 Anisoles 0.928 Anisoles 0.928 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 244.097 455 7.576 731126333341398854 731117714851901846 4116 +1 C14H14N2O5S [M + K]+ C14H14KN2O5S+ Amino acids and Peptides 0.437 Anthranilic acid alkaloids 0.053 Simple coumarins 0.079 Benzenoids 0.926 Phenol ethers 0.583 Anisoles 0.615 Anisoles 0.615 Organic compounds; Organoheterocyclic compounds; Thiazoles; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 361.025 455 7.577 731126358742104097 731117714889650586 4117 +1 C14H17NO3 [M + H]+ C14H18NO3+ Shikimates and Phenylpropanoids 0.581 Coumarins 0.092 Simple coumarins 0.165 Benzenoids 0.997 Phenol ethers 0.877 Phenol ethers 0.877 Organic compounds; Organoheterocyclic compounds; Oxazinanes; Alkyl aryl ethers; Ethers; Organonitrogen compounds; Organooxygen compounds; Morpholines; Dialkyl ethers; Secondary alcohols; 1,2-aminoalcohols; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Alkanolamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 248.128 455 7.577 731126334469666641 731117714931593630 4118 +1 C32H37NO8 [M + H3N + H]+ C32H41N2O8+ Alkaloids 0.694 Tyrosine alkaloids 0.686 Isoquinoline alkaloids 0.516 Organic acids and derivatives 0.952 Carboxylic acids and derivatives 0.922 Amino acids, peptides, and analogues 0.503 Amino acids and derivatives 0.505 Amino acids and derivatives 0.505 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 581.287 455 7.578 731130498067202051 731117714969342370 4119 +1 C16H21NO4 [M + Na]+ C16H21NNaO4+ Alkaloids 0.805 Lysine alkaloids 0.196 Piperidine alkaloids 0.230 Benzenoids 0.962 Phenol ethers 0.863 Anisoles 0.836 Anisoles 0.836 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 314.137 455 7.581 731126338731079561 731117715044839850 4121 +1 C24H32O9 [M + H3N + H]+ C24H36NO9+ Shikimates and Phenylpropanoids 0.998 Lignans 0.999 Furofuranoid lignans 0.815 Lignans, neolignans and related compounds 0.960 Furanoid lignans 0.970 Furofuran lignans 0.850 Furofuran lignans 0.850 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Furofurans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 482.239 455 7.582 731126367277512769 731117715120337330 4123 +1 C29H31NO6 [M + H]+ C29H32NO6+ Alkaloids 0.888 Tyrosine alkaloids 0.994 Isoquinoline alkaloids 0.675 Organoheterocyclic compounds 0.713 Tetrahydroisoquinolines 0.592 Tetrahydroisoquinolines 0.592 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Tetrahydroisoquinolines; Aralkylamines; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 490.223 455 7.583 731126379482937496 731117715195834810 4125 +1 C17H21NO5 [M + H]+ C17H22NO5+ Alkaloids 0.986 Ornithine alkaloids 0.989 Pyrrolidine alkaloids 0.954 Benzenoids 0.954 Phenol ethers 0.608 Phenol ethers 0.608 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Piperidines; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 320.150 455 7.583 731126335094617948 731117715233583550 4126 +1 C26H39NO9 [M + H]+ C26H40NO9+ Shikimates and Phenylpropanoids 0.773 Lignans 0.957 Dibenzocyclooctadienes lignans 0.176 Lignans, neolignans and related compounds 0.670 Lignans, neolignans and related compounds 0.670 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 510.270 455 7.583 731126390237133007 731117715271332290 4127 +1 C24H28O7 [M + H]+ C24H29O7+ Shikimates and Phenylpropanoids 0.998 Lignans 0.997 Furofuranoid lignans 0.701 Lignans, neolignans and related compounds 0.855 Furanoid lignans 0.877 Furofuran lignans 0.730 Furofuran lignans 0.730 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Furofurans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 429.192 455 7.583 731126710635825273 731117715313275334 4128 +1 C24H32O9 [M - H2O + H]+ C24H31O8+ Shikimates and Phenylpropanoids 0.998 Lignans 0.999 Furofuranoid lignans 0.881 Lignans, neolignans and related compounds 0.962 Furanoid lignans 0.985 Furofuran lignans 0.919 Furofuran lignans 0.919 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Furofurans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 447.202 455 7.584 731126405051414923 731117715351024074 4129 +1 C19H25NO7 [M + H]+ C19H26NO7+ Alkaloids 0.813 Phenylpropanoids (C6-C3) 0.809 Cinnamic acid amides 0.328 Phenylpropanoids and polyketides 0.989 Cinnamic acids and derivatives 0.995 Hydroxycinnamic acids and derivatives 0.666 Coumaric acids and derivatives 0.643 Coumaric acids and derivatives 0.643 Organic compounds; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 380.171 455 7.586 731126409031809486 731117715388772814 4130 +1 C19H28N2O5 [M + H]+ C19H29N2O5+ Alkaloids 0.598 Tyrosine alkaloids 0.464 Phenylethylamines 0.274 Organic acids and derivatives 0.919 Carboxylic acids and derivatives 0.933 Amino acids, peptides, and analogues 0.797 Amino acids and derivatives 0.796 Amino acids 0.542 Organic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acids; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Aralkylamines; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 365.208 455 7.586 731126413960116761 731117715430715858 4131 +1 C15H17NO4 [M + H]+ C15H18NO4+ Amino acids and Peptides 0.798 Phenylpropanoids (C6-C3) 0.989 Cinnamic acid amides 0.987 Phenylpropanoids and polyketides 0.971 Cinnamic acids and derivatives 0.980 Cinnamic acids and derivatives 0.980 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid imides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dicarboximides; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 276.124 455 7.588 731126335920895847 731117715506213338 4133 +1 C17H24N2O4 [M + H]+ C17H25N2O4+ Shikimates and Phenylpropanoids 0.379 Coumarins 0.237 Simple coumarins 0.167 Benzenoids 0.995 Phenol ethers 0.980 Anisoles 0.976 Anisoles 0.976 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; 1,2-aminoalcohols; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 321.182 455 7.589 731126338697525117 731117715543962078 4134 +2 C16H17FN2O7 [M + K]+ C16H17FKN2O7+ Alkaloids 0.408 Anthranilic acid alkaloids 0.369 Pyrrolidine alkaloids 0.068 Organic acids and derivatives 0.990 Carboxylic acids and derivatives 0.982 Amino acids, peptides, and analogues 0.644 Amino acids and derivatives 0.644 Amino acids and derivatives 0.644 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Quinolones and derivatives; Pyridines and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Aryl fluorides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Fluoroquinolones; Carboxylic acid esters; Quinolines and derivatives; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 407.067 455 7.589 731126429940415271 731117715581710818 4135 +1 C9H18N2O9 [M + H]+ C9H19N2O9+ Carbohydrates 0.947 Aminosugars and aminoglycosides 0.878 Aminosugars 0.764 Organic acids and derivatives 0.874 Carboxylic acids and derivatives 0.777 Amino acids, peptides, and analogues 0.557 Amino acids and derivatives 0.554 Amino acids and derivatives 0.554 Organic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Amino acids and derivatives; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; Monosaccharides; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Polyols; Amines; Primary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 299.109 456 7.592 731126345400022953 731117715627848166 4136 +1 C17H27NO2 [M + H]+ C17H28NO2+ Alkaloids 0.977 Tyrosine alkaloids 0.936 Phenylethylamines 0.511 Organoheterocyclic compounds 0.717 Benzodioxanes 0.454 Benzo-1,4-dioxanes 0.603 Benzo-1,4-dioxanes 0.603 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organonitrogen compounds; Organooxygen compounds; Dioxins; Para dioxins; Dialkylamines; Benzenoids; Amines; Secondary amines; Benzo-1,4-dioxanes; Aralkylamines; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 278.212 456 7.593 731126340316526485 731117715694957034 4137 +1 C25H35N5O11 [M + Na]+ C25H35N5NaO11+ Carbohydrates 0.860 Aminosugars and aminoglycosides 0.344 Cyanogenic glycosides 0.484 Organic acids and derivatives 0.954 Carboxylic acids and derivatives 0.940 Amino acids, peptides, and analogues 0.511 Amino acids and derivatives 0.505 Amino acids and derivatives 0.505 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 604.224 456 7.594 731126391231183067 731117715732705774 4138 +1 C30H34N2O9 [M + H]+ C30H35N2O9+ Polyketides 0.650 Polycyclic aromatic polyketides 0.667 Angucyclines 0.149 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbonyl compounds 0.821 Ketones 0.770 Aryl ketones 0.689 Organic compounds; Organoheterocyclic compounds; Ketones; Alcohols and polyols; Phenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Acetals; Secondary alcohols; Carbonyl compounds; Trialkylamines; Polyols; Benzenoids; Amines; Aryl ketones; Vinylogous acids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 567.235 456 7.596 731126596223599551 731117715770454514 4139 +1 C24H36O10 [M + H]+ C24H37O10+ Terpenoids 0.921 Apocarotenoids 0.777 Megastigmanes 0.618 Lipids and lipid-like molecules 0.845 Prenol lipids 0.805 Terpene glycosides 0.607 Terpene glycosides 0.607 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Sesquiterpenoids; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 485.239 456 7.599 731126348801603530 731117715808203254 4140 +2 C16H21NO5 [M + K]+ C16H21KNO5+ Alkaloids 0.786 Tryptophan alkaloids 0.559 Simple indole alkaloids 0.785 Organoheterocyclic compounds 0.915 Indoles and derivatives 0.847 Indoles 0.742 3-alkylindoles 0.697 3-alkylindoles 0.697 Organic compounds; Organoheterocyclic compounds; Pyrroles; Alcohols and polyols; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Secondary alcohols; Carbonyl compounds; Substituted pyrroles; Polyols; Benzenoids; Indoles; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; 3-alkylindoles; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 346.106 456 7.601 731126440321317819 731117715883700734 4142 +1 C16H21NO5 [M + Na]+ C16H21NNaO5+ Amino acids and Peptides 0.434 Phenylpropanoids (C6-C3) 0.468 Cinnamic acid amides 0.113 Benzenoids 0.899 Phenol ethers 0.704 Anisoles 0.636 Anisoles 0.636 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 330.132 456 7.603 731126348373784511 731117715967586822 4144 +1 C18H28N2O5 [M + H]+ C18H29N2O5+ Alkaloids 0.759 Ornithine alkaloids 0.474 Polyamines 0.013 Organic acids and derivatives 0.852 Carboxylic acids and derivatives 0.706 Amino acids, peptides, and analogues 0.696 Amino acids and derivatives 0.694 Amino acids and derivatives 0.694 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Oxazinanes; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Morpholines; Carboxylic acid amides; Carboxylic acid derivatives; Dialkyl ethers; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 353.208 456 7.603 731126350143780833 731117715925643778 4143 +1 C16H21NO5 [M + H]+ C16H22NO5+ Amino acids and Peptides 0.600 Phenylpropanoids (C6-C3) 0.908 Cinnamic acid amides 0.730 Phenylpropanoids and polyketides 0.797 Cinnamic acids and derivatives 0.865 Cinnamic acids and derivatives 0.865 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 308.150 456 7.603 731126349011318742 731117716005335562 4145 +1 C15H22O [M + H]+ C15H23O+ Terpenoids 0.994 Sesquiterpenoids 0.974 Eudesmane sesquiterpenoids 0.349 Lipids and lipid-like molecules 0.768 Prenol lipids 0.762 Sesquiterpenoids 0.776 Sesquiterpenoids 0.776 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Carbonyl compounds; Cyclic ketones; Organic oxides; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 219.175 456 7.604 731126351402072044 731117716047278606 4146 +1 C12H22N4O4 [M + Na]+ C12H22N4NaO4+ Amino acids and Peptides 0.645 Small peptides 0.493 Dipeptides 0.277 Organic oxygen compounds 1.000 Organooxygen compounds 0.998 Ethers 0.621 Ethers 0.621 Organic compounds; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Amines; Primary amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 309.153 456 7.604 731126442028399580 731117716085027346 4147 +1 C9H16F2N4O [M + Na]+ C9H16F2N4NaO+ Alkaloids 0.878 Nicotinic acid alkaloids 0.499 Pyridine alkaloids 0.501 Organic oxygen compounds 0.995 Organooxygen compounds 0.984 Ethers 0.602 Alkyl aryl ethers 0.598 Alkyl aryl ethers 0.598 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Hydrazines and derivatives; Alkyl aryl ethers; Ethers; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Alkyl fluorides; Organofluorides; Alkyl halides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 257.119 456 7.606 731126357248931850 731117716122776086 4148 +2 C13H18FNO4 [M + Na]+ C13H18FNNaO4+ Alkaloids 0.597 Small peptides 0.245 Phenylethylamines 0.356 Organic acids and derivatives 0.975 Carboxylic acids and derivatives 0.971 Amino acids, peptides, and analogues 0.829 Amino acids and derivatives 0.830 Alpha amino acids and derivatives 0.533 Organic compounds; Amino acids, peptides, and analogues; Halobenzenes; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Monocarboxylic acids and derivatives; Carboxylic acid esters; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aryl halides; Aralkylamines; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 294.111 456 7.607 731126444691782684 731117716164719130 4149 +1 C29H32N2O9 [M + H]+ C29H33N2O9+ Amino acids and Peptides 0.738 Aromatic polyketides 0.080 Depsides and depsidones 0.041 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.963 Amino acids and derivatives 0.962 N-acyl-alpha amino acids 0.526 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ketones; Alkyl aryl ethers; Enols; Anisoles; Lactams; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Pyrrolidones; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Benzene and substituted derivatives; Phenol ethers; N-acyl-alpha amino acids; Pyrrolidine carboxylic acids; Benzenoids; Pyrrolidine-2-ones; Pyrrolidine-3-ones; N-alkylpyrrolidines; Cyclic ketones; Aryl ketones; Vinylogous acids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Proline and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 553.218 456 7.607 731126432771570534 731117716202467870 4150 +1 C15H14N2O2 [M + H]+ C15H15N2O2+ Alkaloids 0.929 Anthranilic acid alkaloids 0.139 Pyridine alkaloids 0.120 Benzenoids 0.993 Phenol ethers 0.932 Anisoles 0.942 Anisoles 0.942 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 255.113 457 7.610 731126354384222195 731117716244410914 4151 +3 C17H16F3NO2 [M + H]+ C17H17F3NO2+ Alkaloids 0.263 Flavonoids 0.058 Chalcones 0.033 Benzenoids 0.999 Benzene and substituted derivatives 0.979 Diphenylethers 0.820 Diphenylethers 0.820 Organic compounds; Alkyl aryl ethers; Ethers; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Nitriles; Alkyl fluorides; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Diarylethers; Alkyl halides; Organic oxides; Hydrocarbon derivatives; Diphenylethers; Organic cyanides; Trifluoromethylbenzenes; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 324.121 457 7.611 731126357668362262 731117716286353958 4152 +1 C28H30O13 [M + H]+ C28H31O13+ Shikimates and Phenylpropanoids 0.998 Lignans 0.383 Pterocarpan 0.234 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.969 Glycosyl compounds 0.958 Phenolic glycosides 0.733 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Phenols; Catechols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 575.177 457 7.612 731126448911252601 731117716324102698 4153 +1 C15H12O5 [M + H]+ C15H13O5+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.994 Flavanones 0.979 Phenylpropanoids and polyketides 0.998 Flavonoids 0.989 Hydroxyflavonoids 0.992 4'-hydroxyflavonoids 0.888 4'-hydroxyflavonoids 0.888 Organic compounds; Organoheterocyclic compounds; Ketones; Benzopyrans; Alkyl aryl ethers; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Flavonoids; Flavans; Flavanones; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Aryl ketones; Aryl alkyl ketones; Vinylogous acids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 273.076 457 7.612 731126450291178640 731117716361851438 4154 +1 C20H23NO5 [M + H]+ C20H24NO5+ Amino acids and Peptides 0.916 Phenylpropanoids (C6-C3) 0.989 Cinnamic acid amides 0.996 Phenylpropanoids and polyketides 0.991 Cinnamic acids and derivatives 0.988 Hydroxycinnamic acids and derivatives 0.681 Hydroxycinnamic acids and derivatives 0.681 Organic compounds; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 358.166 457 7.614 731126366275074101 731117716403794482 4155 +1 C11H10O4 [M + H]+ C11H11O4+ Shikimates and Phenylpropanoids 0.768 Phenylpropanoids (C6-C3) 0.851 Cinnamic acids and derivatives 0.777 Benzenoids 0.969 Phenols 0.768 Methoxyphenols 0.823 Methoxyphenols 0.823 Organic compounds; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 207.066 457 7.615 731126374089062518 731117716441543222 4156 +1 C17H11NO4 [M + H]+ C17H12NO4+ Alkaloids 0.998 Tyrosine alkaloids 0.707 Aporphine alkaloids 0.725 Alkaloids and derivatives 0.421 Aristolactams 0.993 Aristolactams 0.993 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Phenanthrenes and derivatives; Alkyl aryl ethers; Phenols; Anisoles; Lactams; Indoles and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Isoindoles and derivatives; Isoindolones; Phenol ethers; Benzenoids; Isoindolines; Aristolactams; Phenanthrols; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 294.077 457 7.620 731126401586919751 731117716483486266 4157 +1 C17H11NO4 [M + Na]+ C17H11NNaO4+ Alkaloids 0.946 Anthranilic acid alkaloids 0.888 Acridone alkaloids 0.890 Organoheterocyclic compounds 0.991 Quinolines and derivatives 0.806 Benzoquinolines 0.516 Acridines 0.353 Acridones 0.693 Organic compounds; Organoheterocyclic compounds; Quinolones and derivatives; Pyridines and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Quinolines and derivatives; Hydroquinolines; Hydroquinolones; Acridones; Benzoquinolines; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 316.059 457 7.621 731126453109751006 731117716521235006 4158 +1 C30H36N2O11 [M + H]+ C30H37N2O11+ Polyketides 0.816 Aromatic polyketides 0.672 Depsides and depsidones 0.763 Organic acids and derivatives 0.988 Carboxylic acids and derivatives 0.934 Amino acids, peptides, and analogues 0.675 Amino acids and derivatives 0.676 N-acyl-alpha amino acids and derivatives 0.513 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ketones; Phenols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Vinylogous acids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 601.241 457 7.622 731126418750012006 731117716563178050 4159 +1 C16H19NO7 [M + H]+ C16H20NO7+ Alkaloids 0.867 Tyrosine alkaloids 0.506 Isoquinoline alkaloids 0.144 Organoheterocyclic compounds 0.970 Benzodioxoles 0.952 Benzodioxoles 0.952 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Acetals; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 338.124 457 7.624 731126410139105765 731117716600926790 4160 +1 C13H15NO2 [M + H]+ C13H16NO2+ Alkaloids 0.735 Ornithine alkaloids 0.148 Pyrrolidine alkaloids 0.116 Benzenoids 0.939 Phenol ethers 0.686 Phenol ethers 0.686 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 218.118 457 7.625 731126375825504399 731117716638675530 4161 +1 C12H16O4 [M + H]+ C12H17O4+ Shikimates and Phenylpropanoids 0.605 Phenylpropanoids (C6-C3) 0.849 Cinnamic acids and derivatives 0.328 Benzenoids 0.999 Benzene and substituted derivatives 0.980 Methoxybenzenes 0.969 Dimethoxybenzenes 0.781 Dimethoxybenzenes 0.781 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 225.113 458 7.626 731126395777808655 731117716680618574 4162 +1 C13H15NO4 [M + H]+ C13H16NO4+ Shikimates and Phenylpropanoids 0.332 Tyrosine alkaloids 0.155 Isoquinoline alkaloids 0.030 Organoheterocyclic compounds 0.993 Benzodioxoles 0.992 Benzodioxoles 0.992 Organic compounds; Organoheterocyclic compounds; Ethers; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Benzenoids; Amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 250.108 458 7.626 731126599860061197 731117716718367314 4163 +1 C19H18O7 [M + H]+ C19H19O7+ Polyketides 0.619 Aromatic polyketides 0.774 Depsides and depsidones 0.900 Benzenoids 0.999 Phenol ethers 0.861 Anisoles 0.785 Anisoles 0.785 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Vinylogous acids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 359.113 458 7.631 731126400618035516 731117716760310358 4164 +1 C16H19NO4 [M + Na]+ C16H19NNaO4+ Alkaloids 0.619 Cyclic polyketides 0.100 3-Spirotetramic acids 0.048 Organic acids and derivatives 0.863 Carboxylic acids and derivatives 0.741 Carboxylic acid derivatives 0.716 Carboxylic acid derivatives 0.716 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 312.121 458 7.634 731126379797510307 731117716802253402 4165 +1 C27H34N2O9 [M + H]+ C27H35N2O9+ Amino acids and Peptides 0.736 Macrolides 0.244 Simple coumarins 0.066 Benzenoids 0.820 Benzene and substituted derivatives 0.503 Benzene and substituted derivatives 0.503 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 531.235 458 7.634 731126408935340482 731117716840002142 4166 +1 C16H19NO4 [M + H]+ C16H20NO4+ Amino acids and Peptides 0.629 Phenylpropanoids (C6-C3) 0.933 Cinnamic acid amides 0.855 Phenylpropanoids and polyketides 0.966 Cinnamic acids and derivatives 0.952 Cinnamic acids and derivatives 0.952 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 290.139 458 7.635 731126383928899758 731117716886139490 4167 +1 C15H20O4 [M - H2O + H]+ C15H19O3+ Terpenoids 0.987 Sesquiterpenoids 0.897 Eremophilane sesquiterpenoids 0.119 Lipids and lipid-like molecules 0.813 Prenol lipids 0.689 Sesquiterpenoids 0.610 Sesquiterpenoids 0.610 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Monocarboxylic acids and derivatives; Carboxylic acids; Sesquiterpenoids; Carbonyl compounds; Cyclic ketones; Organic oxides; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 247.133 458 7.635 731126403591797096 731117716928082534 4168 +1 C17H21NO3 [M + H]+ C17H22NO3+ Alkaloids 0.897 Lysine alkaloids 0.668 Piperidine alkaloids 0.412 Organoheterocyclic compounds 0.995 Benzodioxoles 0.822 Benzodioxoles 0.822 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 288.160 458 7.638 731126421778299550 731117717003580014 4170 +1 C24H37NO10 [M + H]+ C24H38NO10+ Shikimates and Phenylpropanoids 0.235 Tyrosine alkaloids 0.185 Cyanogenic glycosides 0.243 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.927 Glycosyl compounds 0.812 O-glycosyl compounds 0.722 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; 1,3-dicarbonyl compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 500.250 458 7.639 731126397518444826 731117717041328754 4171 +1 C15H19NO3 [M + Na]+ C15H19NNaO3+ Alkaloids 0.952 Lysine alkaloids 0.946 Piperidine alkaloids 0.960 Organoheterocyclic compounds 0.997 Benzodioxoles 0.996 Benzodioxoles 0.996 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 284.126 458 7.640 731126410361403888 731117717167157886 4174 +1 C15H19NO3 [M + H]+ C15H20NO3+ Alkaloids 0.913 Lysine alkaloids 0.800 Piperidine alkaloids 0.809 Phenylpropanoids and polyketides 0.914 Cinnamic acids and derivatives 0.969 Hydroxycinnamic acids and derivatives 0.658 Hydroxycinnamic acids and derivatives 0.658 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 262.144 458 7.640 731126600296268835 731117717213295234 4175 +1 C35H45N5O12 [M + H]+ C35H46N5O12+ Amino acids and Peptides 0.395 Linear polyketides 0.467 Open-chain polyketides 0.195 Organic acids and derivatives 0.982 Carboxylic acids and derivatives 0.965 Amino acids, peptides, and analogues 0.762 Amino acids and derivatives 0.757 Amino acids and derivatives 0.757 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Primary amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 728.314 458 7.641 731126411992988162 731117717259432582 4176 +1 C20H20O5 [M + H]+ C20H21O5+ Shikimates and Phenylpropanoids 0.997 Lignans 0.770 Neolignans 0.267 Benzenoids 0.996 Phenols 0.858 Methoxyphenols 0.782 Methoxyphenols 0.782 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 341.139 459 7.649 731126421832825512 731117717297181322 4177 +1 C12H12O4 [M + H]+ C12H13O4+ Shikimates and Phenylpropanoids 0.908 Coumarins 0.484 Cinnamic acids and derivatives 0.245 Benzenoids 0.998 Phenol ethers 0.981 Anisoles 0.979 Anisoles 0.979 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 221.081 459 7.650 731126403428219229 731117717339124366 4178 +1 C11H8O4 [M + H]+ C11H9O4+ Shikimates and Phenylpropanoids 0.870 Coumarins 0.880 Simple coumarins 0.605 Phenylpropanoids and polyketides 0.636 Coumarins and derivatives 0.591 Coumarins and derivatives 0.591 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Coumarins and derivatives; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Pyranones and derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 205.050 459 7.653 731126415440706117 731117717376873106 4179 +1 C20H27NO4 [M + H]+ C20H28NO4+ Alkaloids 0.483 Tyrosine alkaloids 0.169 Piperidine alkaloids 0.235 Organoheterocyclic compounds 0.939 Benzodioxoles 0.880 Benzodioxoles 0.880 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 346.202 460 7.668 731126422877207245 731117717418816150 4180 +1 C15H19NO2 [M + H]+ C15H20NO2+ Alkaloids 0.980 Lysine alkaloids 0.231 Pyrrolidine alkaloids 0.093 Benzenoids 0.997 Phenol ethers 0.994 Anisoles 0.987 Anisoles 0.987 Organic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Piperidinones; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Cyclic ketones; Aralkylamines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 246.149 460 7.674 731126404795562367 731117717456564890 4181 +1 C22H38N2O10 [M + H]+ C22H39N2O10+ Amino acids and Peptides 0.983 Small peptides 0.896 Tripeptides 0.793 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.998 Peptides 0.973 Oligopeptides 0.787 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Phenols; Phenethylamines; Amphetamines and derivatives; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Dicarboxylic acids and derivatives; Amino acids and derivatives; Peptides; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; N-acyl-alpha amino acids; Benzenoids; Amines; Primary amines; Phenylpropanoic acids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Tyrosine and derivatives; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Oligopeptides; Chemical entities 491.258 461 7.677 731126443370576897 731117717494313630 4182 +1 C12H15NO3 [M + H]+ C12H16NO3+ Alkaloids 0.847 Ornithine alkaloids 0.166 Phenylethylamines 0.049 Benzenoids 0.989 Phenol ethers 0.968 Anisoles 0.960 Anisoles 0.960 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 222.113 461 7.680 731126486869704408 731117717607559846 4184 +1 C14H17NO2 [M + H]+ C14H18NO2+ Alkaloids 0.712 Phenylpropanoids (C6-C3) 0.722 Piperidine alkaloids 0.659 Phenylpropanoids and polyketides 0.980 Cinnamic acids and derivatives 0.996 Hydroxycinnamic acids and derivatives 0.901 Coumaric acids and derivatives 0.829 Coumaric acids and derivatives 0.829 Organic compounds; Organoheterocyclic compounds; Styrenes; Coumaric acids and derivatives; Phenols; Piperidines; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 232.134 461 7.686 731126422222895796 731117717649502890 4186 +1 C19H28N2O5 [M + H]+ C19H29N2O5+ Amino acids and Peptides 0.848 Small peptides 0.617 Dipeptides 0.241 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.928 Amino acids and derivatives 0.925 Alpha amino acid amides 0.583 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Benzene and substituted derivatives; Alpha amino acid amides; Phenol ethers; Benzenoids; Fatty Acyls; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 365.208 461 7.690 731126405407930785 731117717695640238 4187 +1 C15H9NO3 [M + H]+ C15H10NO3+ Alkaloids 0.865 Tyrosine alkaloids 0.419 Anthraquinones and anthrones 0.226 Benzenoids 0.984 Naphthalenes 0.551 Naphthalenes 0.551 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Pyridines and derivatives; Ketones; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzenoids; Aryl ketones; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 252.066 462 7.692 731126420532591250 731117717766943410 4188 +1 C17H14O7 [M + H]+ C17H15O7+ Shikimates and Phenylpropanoids 0.999 Flavonoids 0.897 Flavones 0.636 Phenylpropanoids and polyketides 0.987 Flavonoids 0.898 O-methylated flavonoids 0.926 3'-O-methylated flavonoids 0.521 3'-O-methylated flavonoids 0.521 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Phenols; Anisoles; Chromones; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavones; Benzene and substituted derivatives; Phenol ethers; Benzenoids; O-methylated flavonoids; 3'-O-methylated flavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 331.082 462 7.693 731126456880430369 731117717804692150 4190 +1 C17H13N5O [M + Na]+ C17H13N5NaO+ Alkaloids 0.810 Tryptophan alkaloids 0.088 Quinazoline alkaloids 0.084 Benzenoids 0.992 Benzene and substituted derivatives 0.755 Benzene and substituted derivatives 0.755 Organic compounds; Organoheterocyclic compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Benzene and substituted derivatives; Benzenoids; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 326.101 462 7.695 731126423313414872 731117717842440890 4191 +1 C20H25NO5 [M - H2O + H]+ C20H24NO4+ Alkaloids 0.990 Tyrosine alkaloids 0.867 Isoquinoline alkaloids 0.307 Alkaloids and derivatives 0.559 Alkaloids and derivatives 0.559 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; Acetals; Secondary alcohols; Trialkylamines; Benzenoids; Amines; Tertiary amines; Aralkylamines; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 342.171 462 7.695 731126430267570993 731117717880189630 4192 +1 C20H25NO5 [M + Na]+ C20H25NNaO5+ Alkaloids 0.747 Pseudoalkaloids (transamidation) 0.251 Cytochalasan alkaloids 0.075 Benzenoids 0.748 Benzenoids 0.748 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 382.163 462 7.695 731126431957875547 731117717913744066 4193 +2 C12H11ClN2O5S [M + H]+ C12H12ClN2O5S+ Amino acids and Peptides 0.393 β-lactams 0.185 Cephalosporins 0.099 Organohalogen compounds 0.999 Aryl halides 0.727 Aryl chlorides 0.821 Aryl chlorides 0.821 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organosulfonic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Aryl chlorides; Carboxylic acid derivatives; Organic nitro compounds; Organochlorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 331.015 462 7.696 731126419110722161 731117717951492806 4194 +1 C17H19NO4 [M + H]+ C17H20NO4+ Alkaloids 0.719 Lysine alkaloids 0.438 Piperidine alkaloids 0.509 Benzenoids 0.957 Phenol ethers 0.713 Phenol ethers 0.713 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 302.139 462 7.696 731126422273227451 731117718031184590 4196 +1 C15H15NO4 [M + H]+ C15H16NO4+ Alkaloids 0.890 Lysine alkaloids 0.764 Piperidine alkaloids 0.565 Organoheterocyclic compounds 0.986 Piperidines 0.469 Piperidinones 0.742 Piperidinediones 0.861 Piperidinediones 0.861 Organic compounds; Organoheterocyclic compounds; Phenols; Lactams; Delta lactams; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Pyrrolidones; Piperidinones; Piperidinediones; Carboxylic acid imides; N-unsubstituted carboxylic acid imides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Pyrrolidine-2-ones; Dicarboximides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 274.108 462 7.696 731126603479745599 731117717993435850 4195 +1 C15H19NO5 [M + H]+ C15H20NO5+ Shikimates and Phenylpropanoids 0.639 Coumarins 0.836 Simple coumarins 0.579 Benzenoids 0.990 Phenol ethers 0.873 Anisoles 0.856 Anisoles 0.856 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 294.134 462 7.698 731126414278883886 731117718068933330 4197 +1 C15H23N3O [M + H]+ C15H24N3O+ Alkaloids 0.738 Phenylpropanoids (C6-C3) 0.488 Cinnamic acid amides 0.442 Phenylpropanoids and polyketides 0.357 Cinnamic acids and derivatives 0.648 Cinnamic acid amides 0.670 Cinnamic acid amides 0.670 Organic compounds; Organoheterocyclic compounds; Styrenes; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Cinnamic acid amides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 262.191 462 7.699 731126422772349638 731117718106682070 4198 +1 C16H17NO5 [M + H]+ C16H18NO5+ Amino acids and Peptides 0.579 Phenylpropanoids (C6-C3) 0.962 Cinnamic acid amides 0.902 Phenylpropanoids and polyketides 0.941 Cinnamic acids and derivatives 0.920 Cinnamic acids and derivatives 0.920 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid imides; N-substituted carboxylic acid imides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dicarboximides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 304.119 462 7.699 731126424512985838 731117718144430810 4199 +1 C17H21NO6 [M + Na]+ C17H21NNaO6+ Alkaloids 0.899 Ornithine alkaloids 0.504 Pyrrolidine alkaloids 0.344 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.994 Amino acids, peptides, and analogues 0.826 Amino acids and derivatives 0.823 Alpha amino acids and derivatives 0.595 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Methyl esters; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 358.127 462 7.700 731126428266887963 731117718186373854 4200 +1 C11H10O4 [M + H]+ C11H11O4+ Shikimates and Phenylpropanoids 0.978 Coumarins 0.972 Simple coumarins 0.842 Phenylpropanoids and polyketides 0.814 Coumarins and derivatives 0.721 Coumarins and derivatives 0.721 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Coumarins and derivatives; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Pyranones and derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 207.066 462 7.701 731126434860333948 731117718270259942 4202 +1 C18H23NO5 [M + H]+ C18H24NO5+ Alkaloids 0.876 Lysine alkaloids 0.625 Piperidine alkaloids 0.507 Organoheterocyclic compounds 0.988 Benzodioxoles 0.995 Benzodioxoles 0.995 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 334.166 462 7.702 731126436500306846 731117718308008682 4203 +1 C17H20N2O7S [M + K]+ C17H20KN2O7S+ Amino acids and Peptides 0.899 β-lactams 0.460 Melithiazole and Myxothiazole derivatives 0.058 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.988 Amino acids, peptides, and analogues 0.521 Amino acids and derivatives 0.520 Amino acids and derivatives 0.520 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Thiophene carboxylic acids and derivatives; Phenol ethers; Methyl esters; Organic oxides; 3,4,5-trisubstituted-2-aminothiophenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 435.062 462 7.704 731126578905318109 731117718349951726 4204 +1 C17H21NO6 [M + H]+ C17H22NO6+ Alkaloids 0.661 Ornithine alkaloids 0.222 Piperidine alkaloids 0.226 Benzenoids 0.922 Phenol ethers 0.795 Anisoles 0.753 Anisoles 0.753 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 336.145 462 7.704 731126436064099207 731117718387700466 4205 +1 C19H17NO5 [M + H]+ C19H18NO5+ Amino acids and Peptides 0.828 Phenylpropanoids (C6-C3) 0.951 Cinnamic acid amides 0.955 Phenylpropanoids and polyketides 0.961 Cinnamic acids and derivatives 0.982 Hydroxycinnamic acids and derivatives 0.866 Coumaric acids and derivatives 0.564 Coumaric acids and derivatives 0.564 Organic compounds; Organoheterocyclic compounds; Styrenes; Coumaric acids and derivatives; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Hydroxycinnamic acids and derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 340.119 462 7.704 731126416292149851 731117718425449206 4206 +1 C15H17NO4 [M + H]+ C15H18NO4+ Alkaloids 0.442 Ornithine alkaloids 0.627 Pyrrolidine alkaloids 0.706 Benzenoids 0.992 Phenol ethers 0.859 Anisoles 0.694 Anisoles 0.694 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Lactams; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Pyrrolidine-2-ones; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 276.124 462 7.705 731126415868525136 731117718471586554 4207 +1 C18H16N4O6 [M + H]+ C18H17N4O6+ Alkaloids 0.699 Anthranilic acid alkaloids 0.064 Simple coumarins 0.058 Benzenoids 0.993 Phenol ethers 0.546 Anisoles 0.545 Anisoles 0.545 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 385.114 462 7.706 731126585477792588 731117718509335294 4208 +1 C17H25N [M + H]+ C17H26N+ Alkaloids 0.862 Pseudoalkaloids (transamidation) 0.776 Steroidal alkaloids 0.242 Lipids and lipid-like molecules 0.588 Lipids and lipid-like molecules 0.588 Organic compounds; Lipids and lipid-like molecules; Organonitrogen compounds; Amines; Hydrocarbon derivatives; Organopnictogen compounds; Organic nitrogen compounds; Chemical entities 244.206 462 7.707 731126611432146073 731117718551278338 4209 +1 C29H34N6O6 [M + Na]+ C29H34N6NaO6+ Amino acids and Peptides 0.697 Oligopeptides 0.960 Cyclic peptides 0.253 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.980 Amino acids, peptides, and analogues 0.894 Amino acids and derivatives 0.884 N-acyl-alpha amino acids and derivatives 0.604 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Imidazoles; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Substituted imidazoles; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Valine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 585.245 462 7.707 731126430728944444 731117718593221382 4210 +1 C11H12O4 [M + H]+ C11H13O4+ Shikimates and Phenylpropanoids 0.501 Phenylpropanoids (C6-C3) 0.546 Cinnamic acids and derivatives 0.382 Benzenoids 0.975 Phenol ethers 0.936 Anisoles 0.933 Anisoles 0.933 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organooxygen compounds; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 209.081 463 7.709 731126437850872751 731117718677107470 4212 +1 C18H21NO7 [M + Na]+ C18H21NNaO7+ Amino acids and Peptides 0.740 Ornithine alkaloids 0.085 Pyrrolidine alkaloids 0.024 Organic acids and derivatives 0.996 Carboxylic acids and derivatives 0.989 Amino acids, peptides, and analogues 0.542 Amino acids and derivatives 0.536 Amino acids and derivatives 0.536 Organic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 386.122 463 7.709 731126423783176931 731117718714856210 4213 +1 C20H28N2O7 [M + H]+ C20H29N2O7+ Alkaloids 0.731 Nicotinic acid alkaloids 0.114 Pyridine alkaloids 0.113 Benzenoids 0.942 Benzene and substituted derivatives 0.923 Methoxybenzenes 0.960 Dimethoxybenzenes 0.550 Dimethoxybenzenes 0.550 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 409.198 463 7.709 731126426819853072 731117718760993558 4214 +1 C18H21NO7 [M + H]+ C18H22NO7+ Polyketides 0.259 Cyclic polyketides 0.179 Cinnamic acid amides 0.095 Benzenoids 0.980 Phenol ethers 0.948 Anisoles 0.913 Anisoles 0.913 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 364.139 463 7.709 731126420402567815 731117718798742298 4215 +1 C20H20O4 [M + H]+ C20H21O4+ Shikimates and Phenylpropanoids 0.999 Lignans 0.996 Furofuranoid lignans 0.646 Lignans, neolignans and related compounds 0.942 Furanoid lignans 0.802 Furanoid lignans 0.802 Organic compounds; Organoheterocyclic compounds; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Dibenzylbutane lignans; Benzenoids; Furanoid lignans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 325.144 463 7.710 731126425284737785 731117718844879646 4216 +1 C20H22O5 [M + H]+ C20H23O5+ Shikimates and Phenylpropanoids 0.998 Lignans 0.992 Dibenzylbutane lignans 0.911 Lignans, neolignans and related compounds 0.862 Furanoid lignans 0.532 Furanoid lignans 0.532 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 343.155 463 7.711 731126446717631549 731117718886822690 4217 +1 C29H34N2O8 [M + H]+ C29H35N2O8+ Amino acids and Peptides 0.371 Coumarins 0.121 Simple coumarins 0.029 Benzenoids 0.992 Phenol ethers 0.815 Anisoles 0.788 Anisoles 0.788 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 539.240 463 7.712 731126462806981999 731117718924571430 4218 +4 C19H25NO8 [M + Na]+ C19H25NNaO8+ Alkaloids 0.761 Tyrosine alkaloids 0.258 Terpenoid alkaloids 0.086 Organic acids and derivatives 0.961 Carboxylic acids and derivatives 0.940 Amino acids, peptides, and analogues 0.556 Amino acids and derivatives 0.556 Amino acids and derivatives 0.556 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 418.148 463 7.716 731126431496502099 731117718966514474 4219 +1 C29H32N2O8 [M + H]+ C29H33N2O8+ Amino acids and Peptides 0.481 Aromatic polyketides 0.116 Depsides and depsidones 0.215 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.956 Amino acids, peptides, and analogues 0.665 Amino acids and derivatives 0.659 Alpha amino acids and derivatives 0.672 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ketones; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Vinylogous acids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 537.224 463 7.719 731126458377796919 731117719004263214 4220 +3 C17H34N6O5 [M + K]+ C17H34KN6O5+ Carbohydrates 0.649 Aminosugars and aminoglycosides 0.414 Aminoglycosides 0.384 Organic nitrogen compounds 1.000 Organonitrogen compounds 0.999 Amines 0.842 Primary amines 0.605 Monoalkylamines 0.617 Organic compounds; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Monoalkylamines; Carbonyl compounds; Amines; Primary amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 441.224 463 7.720 731126443290885110 731117719042011954 4221 +1 C30H36N2O9 [M + H]+ C30H37N2O9+ Alkaloids 0.365 Coumarins 0.207 Pyridine alkaloids 0.114 Benzenoids 0.970 Benzene and substituted derivatives 0.779 Benzoyl derivatives 0.527 Benzoyl derivatives 0.527 Organic compounds; Organoheterocyclic compounds; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 569.250 464 7.726 731126441839655889 731117719079760694 4222 +1 C12H12O4 [M + H]+ C12H13O4+ Shikimates and Phenylpropanoids 0.814 Phenylpropanoids (C6-C3) 0.829 Cinnamic acids and derivatives 0.663 Benzenoids 0.997 Phenol ethers 0.985 Anisoles 0.981 Anisoles 0.981 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Monocarboxylic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 221.081 464 7.729 731126447246113880 731117719193006914 4225 +1 C24H32N6O9 [M + Na]+ C24H32N6NaO9+ Amino acids and Peptides 0.883 Oligopeptides 0.575 Linear peptides 0.167 Organic acids and derivatives 0.994 Carboxylic acids and derivatives 0.974 Amino acids, peptides, and analogues 0.879 Amino acids and derivatives 0.870 N-acyl-alpha amino acids 0.781 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Benzoic acids and derivatives; Benzamides; Hippuric acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; N-acyl-alpha amino acids; Benzenoids; Amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 571.215 464 7.730 731126480163012226 731117719310447438 4228 +1 C18H23NO6 [M + H]+ C18H24NO6+ Amino acids and Peptides 0.635 Phenylpropanoids (C6-C3) 0.872 Cinnamic acid amides 0.348 Phenylpropanoids and polyketides 0.994 Cinnamic acids and derivatives 0.993 Cinnamic acid esters 0.766 Cinnamic acid esters 0.766 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 350.160 464 7.730 731126448407936109 731117719268504394 4227 +1 C16H19NO3 [M + H]+ C16H20NO3+ Alkaloids 0.988 Pseudoalkaloids (transamidation) 0.618 Capsaicins and Capsaicinoids 0.282 Benzenoids 0.998 Phenols 0.823 Methoxyphenols 0.787 Methoxyphenols 0.787 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 274.144 464 7.731 731126464354680190 731117719348196178 4229 +1 C17H22FN3O4 [M + H]+ C17H23FN3O4+ Alkaloids 0.285 Histidine alkaloids 0.090 Imidazole alkaloids 0.090 Organic acids and derivatives 0.815 Carboxylic acids and derivatives 0.786 Amino acids, peptides, and analogues 0.503 Amino acids and derivatives 0.503 Amino acids and derivatives 0.503 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Halobenzenes; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Azoles; Carboxylic acid amides; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aryl halides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 352.166 464 7.733 731126436097653651 731117719385944918 4230 +1 C17H19NO5 [M + Na]+ C17H19NNaO5+ Alkaloids 0.652 Phenylpropanoids (C6-C3) 0.820 Cinnamic acid amides 0.904 Phenylpropanoids and polyketides 0.649 Cinnamic acids and derivatives 0.675 Cinnamic acids and derivatives 0.675 Organic compounds; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 340.116 464 7.733 731126468737727936 731117719427887962 4231 +1 C16H21NO4 [M + H]+ C16H22NO4+ Alkaloids 0.996 Lysine alkaloids 0.946 Piperidine alkaloids 0.912 Organoheterocyclic compounds 0.994 Piperidines 0.940 N-acylpiperidines 0.759 N-acylpiperidines 0.759 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 292.155 464 7.733 731126452283473096 731117719469831006 4232 +1 C32H35ClN2O4 [M + Na]+ C32H35ClN2NaO4+ Polyketides 0.735 Chromanes 0.791 Azaphilones 0.906 Organic acids and derivatives 0.992 Carboxylic acids and derivatives 0.928 Amino acids, peptides, and analogues 0.651 Amino acids and derivatives 0.651 Amino acids and derivatives 0.651 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyridines and derivatives; Ketones; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Dihydropyridines; Enamines; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Organochlorides; Carbonyl compounds; Hydropyridines; Benzene and substituted derivatives; Benzenoids; Vinyl chlorides; Vinyl halides; Cyclic ketones; Vinylogous amides; Haloalkenes; Chloroalkenes; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Cyclohexenones; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 569.217 464 7.733 731127240082823287 731117719511774050 4233 +1 C27H34N2O9 [M + H]+ C27H35N2O9+ Amino acids and Peptides 0.567 Macrolides 0.174 Cyanogenic glycosides 0.156 Organic oxygen compounds 0.999 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.716 Glycosyl compounds 0.721 O-glycosyl compounds 0.673 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 531.234 464 7.733 731126612375864489 731117719553717094 4234 +1 C14H17NO4 [M + H]+ C14H18NO4+ Shikimates and Phenylpropanoids 0.464 Phenylpropanoids (C6-C3) 0.288 Cinnamic acid amides 0.115 Organoheterocyclic compounds 0.438 Benzodioxoles 0.793 Benzodioxoles 0.793 Organic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 264.123 464 7.734 731126436697439145 731117719591465834 4235 +1 C14H17NO4 [M + Na]+ C14H17NNaO4+ Alkaloids 0.996 Lysine alkaloids 0.991 Piperidine alkaloids 0.989 Organoheterocyclic compounds 0.995 Benzodioxoles 0.980 Benzodioxoles 0.980 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 286.106 464 7.734 731126441449585605 731117719629214574 4236 +1 C28H32N2O8 [M + Na]+ C28H32N2NaO8+ Alkaloids 0.630 Tyrosine alkaloids 0.153 Acridone alkaloids 0.085 Benzenoids 0.992 Phenol ethers 0.571 Anisoles 0.527 Anisoles 0.527 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 547.206 464 7.734 731126477487046206 731117719704712054 4238 +1 C28H32N2O8 [M + H]+ C28H33N2O8+ Shikimates and Phenylpropanoids 0.247 Tyrosine alkaloids 0.169 Simple coumarins 0.181 Organic acids and derivatives 0.982 Carboxylic acids and derivatives 0.929 Amino acids, peptides, and analogues 0.558 Amino acids and derivatives 0.562 Amino acids and derivatives 0.562 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzofurans; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 525.224 464 7.734 731126527759974552 731117719666963314 4237 +1 C15H24O [M - H2O + H]+ C15H23+ Terpenoids 0.994 Sesquiterpenoids 0.943 Caryophyllane sesquiterpenoids 0.181 Lipids and lipid-like molecules 0.844 Prenol lipids 0.849 Sesquiterpenoids 0.615 Sesquiterpenoids 0.615 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 203.180 464 7.736 731126443836144663 731117719742460794 4239 +1 C15H17NO5 [M + Na]+ C15H17NNaO5+ Alkaloids 0.794 Tyrosine alkaloids 0.395 Isoindole alkaloids 0.111 Benzenoids 0.992 Phenol ethers 0.900 Anisoles 0.901 Anisoles 0.901 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 314.100 464 7.738 731126454317710569 731117719780209534 4240 +1 C30H32N2O10 [M + H]+ C30H33N2O10+ Polyketides 0.381 Coumarins 0.411 Depsides and depsidones 0.218 Organic acids and derivatives 0.981 Carboxylic acids and derivatives 0.923 Amino acids, peptides, and analogues 0.652 Amino acids and derivatives 0.651 N-acyl-alpha amino acids and derivatives 0.534 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Lactones; Alpha amino acids and derivatives; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzofurans; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 581.214 464 7.738 731126577647026878 731117719822152578 4241 +1 C17H17NO3 [M + H]+ C17H18NO3+ Amino acids and Peptides 0.341 Phenylpropanoids (C6-C3) 0.223 Cinnamic acid amides 0.147 Benzenoids 1.000 Benzene and substituted derivatives 0.988 Benzoic acids and derivatives 0.577 Benzamides 0.708 Benzamides 0.708 Organic compounds; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Benzamides; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 284.129 464 7.739 731126446939929677 731117719901844362 4243 +1 C15H17NO5 [M + H]+ C15H18NO5+ Alkaloids 0.237 Phenylpropanoids (C6-C3) 0.798 Cinnamic acid amides 0.562 Phenylpropanoids and polyketides 0.850 Cinnamic acids and derivatives 0.883 Cinnamic acids and derivatives 0.883 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid imides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; N-acylpyrrolidines; Dicarboximides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 292.119 464 7.739 731126443433491466 731117719943787406 4244 +1 C11H18N4O4 [M + Na]+ C11H18N4NaO4+ Amino acids and Peptides 0.533 Small peptides 0.469 Tripeptides 0.094 Organoheterocyclic compounds 0.865 Heteroaromatic compounds 0.575 Heteroaromatic compounds 0.575 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 293.122 464 7.740 731126581853913855 731117719981536146 4245 +1 C12H8O3 [M + H]+ C12H9O3+ Shikimates and Phenylpropanoids 0.730 Styrylpyrones 0.294 Kavalactones and derivatives 0.298 Organoheterocyclic compounds 0.995 Benzodioxoles 0.979 Benzodioxoles 0.979 Organic compounds; Organoheterocyclic compounds; Aldehydes; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 201.055 465 7.745 731126448386964579 731117720019284886 4246 +1 C16H12O6 [M + H]+ C16H13O6+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.999 Flavones 0.998 Phenylpropanoids and polyketides 0.999 Flavonoids 0.999 O-methylated flavonoids 0.993 3'-O-methylated flavonoids 0.548 3'-O-methylated flavonoids 0.548 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Phenols; Anisoles; Chromones; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavones; Benzene and substituted derivatives; Phenol ethers; Benzenoids; O-methylated flavonoids; 3'-O-methylated flavonoids; 4'-O-methylated flavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 301.071 465 7.749 731126444909886503 731117720057033626 4247 +1 C16H23NO5 [M + H]+ C16H24NO5+ Alkaloids 0.601 Phenylpropanoids (C6-C3) 0.743 Cinnamic acid amides 0.214 Benzenoids 0.975 Phenol ethers 0.936 Anisoles 0.927 Anisoles 0.927 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 310.166 465 7.755 731126449301322885 731117720098976670 4248 +1 C26H31NO7 [M + H]+ C26H32NO7+ Alkaloids 0.354 Tyrosine alkaloids 0.908 Isoquinoline alkaloids 0.480 Benzenoids 0.992 Phenol ethers 0.870 Anisoles 0.873 Anisoles 0.873 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 470.218 465 7.755 731126584559239990 731117720136725410 4249 +1 C23H31NO3 [M + H]+ C23H32NO3+ Alkaloids 0.953 Nicotinic acid alkaloids 0.635 Pyridine alkaloids 0.637 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.868 Alkyl aryl ethers 0.790 Alkyl aryl ethers 0.790 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Alkyl aryl ethers; Lactams; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Pyridinones; Hydropyridines; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 370.238 465 7.757 731126630902105504 731117720174474150 4250 +2 C21H38O10 [M + H]+ C21H39O10+ Shikimates and Phenylpropanoids 0.692 Lignans 0.511 Arylnaphthalene and aryltetralin lignans 0.097 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.978 Glycosyl compounds 0.939 O-glycosyl compounds 0.947 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Primary alcohols; Organooxygen compounds; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 451.253 465 7.758 731126450760940711 731117720216417194 4251 +1 C18H28N2O4 [M + H]+ C18H29N2O4+ Alkaloids 0.987 Ornithine alkaloids 0.598 Pyrrolidine alkaloids 0.162 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.995 Amino acids, peptides, and analogues 0.791 Amino acids and derivatives 0.793 Amino acids and derivatives 0.793 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 337.213 465 7.758 731126451092290738 731117720258360238 4252 +1 C22H28O7 [M + Na]+ C22H28NaO7+ Shikimates and Phenylpropanoids 0.998 Lignans 0.997 Furanoid lignans 0.676 Lignans, neolignans and related compounds 0.955 Furanoid lignans 0.757 Tetrahydrofuran lignans 0.539 Tetrahydrofuran lignans 0.539 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 427.174 466 7.761 731126450618334363 731117720296108978 4253 +4 C22H28O7 [M + K]+ C22H28KO7+ Shikimates and Phenylpropanoids 0.638 Lignans 0.778 Dibenzocyclooctadienes lignans 0.301 Benzenoids 0.791 Phenol ethers 0.671 Anisoles 0.673 Anisoles 0.673 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 443.148 466 7.762 731126455596973325 731117720379995066 4255 +1 C13H19NO2 [M + H]+ C13H20NO2+ Alkaloids 0.874 Tyrosine alkaloids 0.895 Phenylethylamines 0.768 Benzenoids 0.997 Phenol ethers 0.778 Anisoles 0.712 Anisoles 0.712 Organic compounds; Organoheterocyclic compounds; Oxazinanes; Alkyl aryl ethers; Phenols; Anisoles; Phenylmethylamines; Ethers; Organonitrogen compounds; Organooxygen compounds; Morpholines; Dialkyl ethers; Cresols; Ortho cresols; Dialkylamines; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Secondary amines; Tertiary amines; Benzylamines; Aralkylamines; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 222.149 466 7.762 731126528292651182 731117720338052022 4254 +1 C32H31N3O5 [M + H]+ C32H32N3O5+ Amino acids and Peptides 0.265 Small peptides 0.123 Dipeptides 0.099 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.996 Amino acids, peptides, and analogues 0.931 Amino acids and derivatives 0.928 Phenylalanine and derivatives 0.623 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Benzamides; Hippuric acids and derivatives; Amphetamines and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Anilides; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Phenol ethers; Benzenoids; Fatty Acyls; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 538.234 466 7.763 731126452866481363 731117720417743806 4256 +1 C15H21NO4 [M + H]+ C15H22NO4+ Amino acids and Peptides 0.553 Phenylpropanoids (C6-C3) 0.948 Cinnamic acid amides 0.731 Phenylpropanoids and polyketides 0.517 Cinnamic acids and derivatives 0.751 Cinnamic acids and derivatives 0.751 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 280.155 466 7.764 731126451952123069 731117720455492546 4257 +1 C30H39NO13 [M + H]+ C30H40NO13+ Alkaloids 0.944 Tyrosine alkaloids 0.891 Terpenoid tetrahydroisoquinoline alkaloids 0.445 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.981 Glycosyl compounds 0.932 Phenolic glycosides 0.737 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 622.250 466 7.765 731126459082440002 731117720497435590 4258 +1 C17H19NO5 [M + H]+ C17H20NO5+ Alkaloids 0.534 Phenylpropanoids (C6-C3) 0.881 Cinnamic acid amides 0.657 Phenylpropanoids and polyketides 0.575 Cinnamic acids and derivatives 0.742 Cinnamic acids and derivatives 0.742 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 318.134 466 7.765 731126458163887404 731117720539378634 4259 +2 C30H40O13 [M + H3N + H]+ C30H44NO13+ Shikimates and Phenylpropanoids 0.990 Lignans 0.978 Arylnaphthalene and aryltetralin lignans 0.650 Lignans, neolignans and related compounds 0.900 Lignan glycosides 0.920 Lignan glycosides 0.920 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Primary alcohols; Organooxygen compounds; Lignans, neolignans and related compounds; Hexoses; Lignan glycosides; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Fatty acyl glycosides of mono- and disaccharides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 626.282 466 7.766 731126511175696366 731117720581321678 4260 +1 C30H40O13 [M + Na]+ C30H40NaO13+ Shikimates and Phenylpropanoids 0.998 Lignans 0.949 Arylnaphthalene and aryltetralin lignans 0.471 Lignans, neolignans and related compounds 0.914 Lignan glycosides 0.952 Lignan glycosides 0.952 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Primary alcohols; Organooxygen compounds; Lignans, neolignans and related compounds; Hexoses; Lignan glycosides; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; 2-arylbenzofuran flavonoids; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 631.237 466 7.767 731126545032118610 731117720627459026 4261 +1 C15H19NO4 [M + Na]+ C15H19NNaO4+ Alkaloids 0.950 Lysine alkaloids 0.906 Piperidine alkaloids 0.735 Organoheterocyclic compounds 0.997 Benzodioxoles 0.988 Benzodioxoles 0.988 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 300.121 466 7.767 731126455395646719 731117720669402070 4262 +1 C22H28O7 [M - H2O + H]+ C22H27O6+ Shikimates and Phenylpropanoids 0.999 Lignans 0.999 Furanoid lignans 0.891 Lignans, neolignans and related compounds 0.956 Furanoid lignans 0.888 Tetrahydrofuran lignans 0.708 7,7'-epoxylignans 0.675 7,7'-epoxylignans 0.675 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 387.181 466 7.768 731126633800369579 731117720715539418 4263 +1 C24H35NO7 [M + H]+ C24H36NO7+ Alkaloids 0.739 Tyrosine alkaloids 0.376 Phenylethylamines 0.201 Benzenoids 0.980 Phenol ethers 0.969 Anisoles 0.924 Anisoles 0.924 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 450.249 466 7.768 731126454816832756 731117720761676766 4264 +1 C21H24O6 [M + H]+ C21H25O6+ Shikimates and Phenylpropanoids 0.997 Lignans 0.998 Furanoid lignans 0.838 Lignans, neolignans and related compounds 0.912 Furanoid lignans 0.788 Tetrahydrofuran lignans 0.571 7,7'-epoxylignans 0.664 7,7'-epoxylignans 0.664 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Acetals; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 7,7'-epoxylignans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 373.165 466 7.769 731126471484997077 731117720799425506 4265 +1 C15H19NO4 [M + H]+ C15H20NO4+ Alkaloids 0.976 Ornithine alkaloids 0.407 Pyrrolidine alkaloids 0.050 Organic acids and derivatives 0.764 Carboxylic acids and derivatives 0.756 Amino acids, peptides, and analogues 0.597 Amino acids and derivatives 0.597 Amino acids and derivatives 0.597 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Oxazinanes; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Morpholines; Carboxylic acid amides; Carboxylic acid derivatives; Dialkyl ethers; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 278.139 466 7.771 731126634131719606 731117720837174246 4266 +1 C19H22O5 [M + H]+ C19H23O5+ Shikimates and Phenylpropanoids 0.976 Stilbenoids 0.538 Monomeric stilbenes 0.328 Phenylpropanoids and polyketides 0.817 Stilbenes 0.756 Stilbenes 0.756 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Stilbenes; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 331.155 466 7.771 731126487456906990 731117720916866030 4268 +1 C14H22BNO2Si [M + H]+ C14H23BNO2Si+ Terpenoids 0.828 Monoterpenoids 0.753 Pinane monoterpenoids 0.810 Organoheterocyclic compounds 0.748 Metalloheterocyclic compounds 0.644 Borinanes 0.530 Borinanes 0.530 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Organooxygen compounds; Organometallic compounds; Organometalloid compounds; Metalloheterocyclic compounds; Organoboron compounds; Borinanes; Organic salts; Organic metalloid salts; Organic metal salts; Hydrocarbon derivatives; Alkylboranes; Dialkylboranes; Organic oxygen compounds; Chemical entities 275.162 466 7.771 731126513952325658 731117720879117290 4267 +1 C22H31NO7 [M + H]+ C22H32NO7+ Polyketides 0.360 Tyrosine alkaloids 0.318 Phenylethylamines 0.238 Benzenoids 0.876 Phenol ethers 0.860 Anisoles 0.748 Anisoles 0.748 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 422.218 466 7.772 731126473124969963 731117720958809074 4269 +1 C11H20N4O3 [M + Na]+ C11H20N4NaO3+ Amino acids and Peptides 0.464 Small peptides 0.707 Aminoacids 0.068 Organic acids and derivatives 0.678 Carboxylic acids and derivatives 0.677 Amino acids, peptides, and analogues 0.619 Amino acids and derivatives 0.617 Amino acids and derivatives 0.617 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Oxazinanes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Morpholines; Dialkyl ethers; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 279.143 466 7.773 731126456335170837 731117720996557814 4270 +1 C14H17ClN2O6S [M + H]+ C14H18ClN2O6S+ Amino acids and Peptides 0.851 β-lactams 0.515 Cephalosporins 0.022 Organic acids and derivatives 0.990 Carboxylic acids and derivatives 0.963 Amino acids, peptides, and analogues 0.644 Amino acids and derivatives 0.643 Amino acids and derivatives 0.643 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Amino acids, peptides, and analogues; Halobenzenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Aryl chlorides; Carboxylic acid derivatives; Chlorobenzenes; Monocarboxylic acids and derivatives; Organochlorides; Secondary carboxylic acid amides; Carbonyl compounds; Thiophene carboxylic acids and derivatives; Benzene and substituted derivatives; Benzenoids; Aryl halides; Halobenzoic acids and derivatives; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 377.056 466 7.773 731126523305623669 731117721076249598 4272 +1 C18H21NO4 [M + H]+ C18H22NO4+ Alkaloids 0.978 Lysine alkaloids 0.993 Piperidine alkaloids 0.992 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 316.155 466 7.774 731126639362016795 731117721118192642 4273 +2 C18H33N5O4 [M + Na]+ C18H33N5NaO4+ Carbohydrates 0.460 Nucleosides 0.465 Purine nucleosides 0.225 Organoheterocyclic compounds 0.959 Diazines 0.519 Pyrimidines and pyrimidine derivatives 0.566 Aminopyrimidines and derivatives 0.530 Aminopyrimidines and derivatives 0.530 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Alcohols and polyols; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Azoles; Aminopyrimidines and derivatives; Diazines; Secondary alcohols; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 406.242 467 7.779 731126476409110056 731117721160135686 4274 +1 C30H31NO6 [M + H]+ C30H32NO6+ Alkaloids 0.992 Tyrosine alkaloids 0.998 Isoquinoline alkaloids 0.981 Organoheterocyclic compounds 0.995 Tetrahydroisoquinolines 0.966 Tetrahydroisoquinolines 0.966 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Acetals; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tertiary amines; Tetrahydroisoquinolines; Aralkylamines; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 502.223 467 7.781 731126536748368110 731117721197884426 4275 +1 C18H25NO5 [M + Na]+ C18H25NNaO5+ Alkaloids 0.968 Ornithine alkaloids 0.452 Tropane alkaloids 0.520 Organic acids and derivatives 0.949 Carboxylic acids and derivatives 0.938 Amino acids, peptides, and analogues 0.616 Amino acids and derivatives 0.615 Amino acids and derivatives 0.615 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 358.163 467 7.782 731126462026841433 731117721277576210 4277 +1 C16H25NO3 [M + H]+ C16H26NO3+ Alkaloids 0.382 Linear polyketides 0.395 Open-chain polyketides 0.172 Organic acids and derivatives 0.928 Carboxylic acids and derivatives 0.878 Carboxylic acid derivatives 0.777 Carboxylic acid amides 0.527 Carboxylic acid amides 0.527 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 280.191 467 7.782 731126645192099416 731117721239827470 4276 +1 C16H21NO5 [M + H]+ C16H22NO5+ Alkaloids 0.975 Lysine alkaloids 0.576 Piperidine alkaloids 0.257 Benzenoids 0.714 Phenol ethers 0.873 Anisoles 0.866 Anisoles 0.866 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 308.150 467 7.783 731126475595415053 731117721315324950 4278 +1 C18H25NO5 [M + H]+ C18H26NO5+ Alkaloids 0.978 Ornithine alkaloids 0.302 Tropane alkaloids 0.556 Benzenoids 0.978 Phenol ethers 0.975 Anisoles 0.952 Anisoles 0.952 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 336.181 467 7.784 731126515051233318 731117721353073690 4279 +1 C14H15NO3 [M + H]+ C14H16NO3+ Alkaloids 0.766 Lysine alkaloids 0.616 Piperidine alkaloids 0.654 Organoheterocyclic compounds 1.000 Benzodioxoles 0.990 Benzodioxoles 0.990 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 246.113 467 7.784 731126462261722468 731117721395016734 4280 +1 C26H31NO8 [M + H]+ C26H32NO8+ Polyketides 0.515 Tyrosine alkaloids 0.820 Isoquinoline alkaloids 0.263 Organic acids and derivatives 0.930 Carboxylic acids and derivatives 0.863 Amino acids, peptides, and analogues 0.600 Amino acids and derivatives 0.601 Amino acids and derivatives 0.601 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Phthalides; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Isobenzofuranones; Aryl ketones; Aralkylamines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Isocoumarans; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 486.213 467 7.784 731126579832259305 731117721436959778 4281 +1 C20H32N2O5 [M + H]+ C20H33N2O5+ Alkaloids 0.926 Ornithine alkaloids 0.431 Tropane alkaloids 0.140 Organic acids and derivatives 0.849 Carboxylic acids and derivatives 0.833 Amino acids, peptides, and analogues 0.711 Amino acids and derivatives 0.710 Amino acids and derivatives 0.710 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 381.239 467 7.787 731126515810402353 731117721474708518 4282 +1 C20H23NO5 [M + H]+ C20H24NO5+ Amino acids and Peptides 0.967 Phenylpropanoids (C6-C3) 0.994 Cinnamic acid amides 0.995 Phenylpropanoids and polyketides 0.998 Cinnamic acids and derivatives 0.994 Cinnamic acid amides 0.903 Cinnamic acid amides 0.903 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 358.165 467 7.791 731126478925692513 731117721512457258 4283 +1 C18H19NO3 [M + H]+ C18H20NO3+ Amino acids and Peptides 0.943 Phenylpropanoids (C6-C3) 0.997 Cinnamic acid amides 1.000 Phenylpropanoids and polyketides 0.990 Cinnamic acids and derivatives 0.986 Hydroxycinnamic acids and derivatives 0.567 Hydroxycinnamic acids and derivatives 0.567 Organic compounds; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 298.145 467 7.791 731126465495530910 731117721554400302 4284 +1 C14H25NO2 [M + H]+ C14H26NO2+ Fatty acids 0.998 Fatty amides 0.998 N-acyl amines 0.967 Lipids and lipid-like molecules 0.953 Fatty Acyls 0.946 Fatty amides 0.930 N-acyl amines 0.922 N-acyl amines 0.922 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 240.196 467 7.792 731126462974754170 731117721592149042 4285 +1 C16H19NO4 [M + H]+ C16H20NO4+ Alkaloids 0.635 Coumarins 0.540 Simple coumarins 0.141 Benzenoids 0.989 Phenol ethers 0.907 Anisoles 0.891 Anisoles 0.891 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Pyranones and derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 290.139 468 7.792 731126465382284681 731117721634092086 4286 +1 C20H23NO2 [M + H]+ C20H24NO2+ Alkaloids 0.943 Tyrosine alkaloids 0.994 Isoquinoline alkaloids 0.413 Benzenoids 1.000 Phenol ethers 0.922 Anisoles 0.915 Anisoles 0.915 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 310.181 468 7.800 731126469270404555 731117721671840826 4287 +1 C29H35NO7 [M + H]+ C29H36NO7+ Alkaloids 0.856 Tyrosine alkaloids 0.966 Isoquinoline alkaloids 0.727 Benzenoids 0.998 Benzene and substituted derivatives 0.897 Methoxybenzenes 0.749 Dimethoxybenzenes 0.586 Dimethoxybenzenes 0.586 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 510.250 468 7.800 731126476203589148 731117721709589566 4288 +1 C33H27NO3 [M + Na]+ C33H27NNaO3+ Shikimates and Phenylpropanoids 0.687 Flavonoids 0.278 Isoquinoline alkaloids 0.345 Benzenoids 0.999 Phenol ethers 0.532 Phenol ethers 0.532 Organic compounds; Organoheterocyclic compounds; Ethers; Phenylpropanoids and polyketides; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 508.188 468 7.801 731126495711297335 731117721751532610 4289 +2 C45H54N4O8 [M + H]+ C45H55N4O8+ Amino acids and Peptides 0.840 Oligopeptides 0.980 Depsipeptides 0.222 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.995 Amino acids, peptides, and analogues 0.993 Peptides 0.763 Oligopeptides 0.650 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Lactones; Alpha amino acids and derivatives; Phenols; Phenethylamines; Amphetamines and derivatives; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Benzenoids; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Oligopeptides; Chemical entities 779.398 468 7.802 731126529525776567 731117721789281350 4290 +2 C15H15NO4 [M + Na]+ C15H15NNaO4+ Alkaloids 0.756 Tyrosine alkaloids 0.182 Piperidine alkaloids 0.142 Benzenoids 0.894 Benzene and substituted derivatives 0.649 Benzene and substituted derivatives 0.649 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 296.090 468 7.803 731126473485680120 731117721827030090 4291 +1 C16H17NO3 [M + H]+ C16H18NO3+ Alkaloids 0.215 Ornithine alkaloids 0.160 Chromones 0.087 Benzenoids 0.979 Phenol ethers 0.889 Anisoles 0.854 Anisoles 0.854 Organic compounds; Organoheterocyclic compounds; Furans; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; N-acylpyrrolidines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 272.129 468 7.805 731126484067909303 731117721864778830 4292 +1 C30H25N3O6 [M + H]+ C30H26N3O6+ Alkaloids 0.667 Tryptophan alkaloids 0.498 Acridone alkaloids 0.056 Organic acids and derivatives 0.965 Carboxylic acids and derivatives 0.924 Amino acids, peptides, and analogues 0.520 Amino acids and derivatives 0.516 Amino acids and derivatives 0.516 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Lactams; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 524.183 468 7.806 731126487373020899 731117721902527570 4293 +1 C15H15NO4 [M + H]+ C15H16NO4+ Amino acids and Peptides 0.864 Phenylpropanoids (C6-C3) 0.989 Cinnamic acid amides 0.990 Phenylpropanoids and polyketides 0.946 Cinnamic acids and derivatives 0.961 Cinnamic acid amides 0.572 Cinnamic acid amides 0.572 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Dicarboximides; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 274.108 468 7.807 731126485372337869 731117721940276310 4294 +2 C32H34N4O4 [M + Na]+ C32H34N4NaO4+ Alkaloids 0.911 Tryptophan alkaloids 0.948 Carbazole alkaloids 0.281 Organic acids and derivatives 0.977 Carboxylic acids and derivatives 0.964 Amino acids, peptides, and analogues 0.844 Amino acids and derivatives 0.842 Amino acids and derivatives 0.842 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrroles; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Trialkylamines; Substituted pyrroles; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Indoles; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 561.245 469 7.810 731126482255969952 731117721978025050 4295 +1 C24H32N2O3 [M + H]+ C24H33N2O3+ Alkaloids 0.925 Tyrosine alkaloids 0.654 Isoquinoline alkaloids 0.529 Organoheterocyclic compounds 0.994 Benzodioxanes 0.936 Benzo-1,4-dioxanes 0.950 Benzo-1,4-dioxanes 0.950 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Pyrrolidines; Ethers; Organonitrogen compounds; Organooxygen compounds; Dioxins; Para dioxins; Dialkylamines; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Secondary amines; Tertiary amines; Benzodioxanes; Benzo-1,4-dioxanes; Aralkylamines; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 397.250 469 7.810 731126542272266545 731117722019968094 4296 +1 C14H17NO5 [M + H]+ C14H18NO5+ Alkaloids 0.669 Coumarins 0.857 Simple coumarins 0.495 Benzenoids 0.998 Phenol ethers 0.970 Anisoles 0.973 Anisoles 0.973 Organic compounds; Organoheterocyclic compounds; Lactones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 280.119 469 7.816 731126487922474745 731117722057716834 4297 +1 C18H24N2O4 [M + H]+ C18H25N2O4+ Alkaloids 0.765 Phenylpropanoids (C6-C3) 0.507 Cinnamic acid amides 0.422 Phenylpropanoids and polyketides 0.899 Cinnamic acids and derivatives 0.937 Cinnamic acids and derivatives 0.937 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyridines and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 333.181 469 7.823 731126477516406344 731117722095465574 4298 +1 C16H17NO4 [M + K]+ C16H17KNO4+ Amino acids and Peptides 0.879 Phenylpropanoids (C6-C3) 0.895 Cinnamic acid amides 0.821 Phenylpropanoids and polyketides 0.806 Cinnamic acids and derivatives 0.728 Cinnamic acid amides 0.659 Cinnamic acid amides 0.659 Organic compounds; Styrenes; Phenols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 326.079 470 7.827 731126492968222479 731117722242266222 4300 +1 C15H17NO4 [M + H]+ C15H18NO4+ Alkaloids 0.991 Lysine alkaloids 0.997 Piperidine alkaloids 0.998 Organoheterocyclic compounds 1.000 Benzodioxoles 0.993 Benzodioxoles 0.993 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 276.124 470 7.832 731126488371265284 731117722284209266 4303 +1 C19H23NO7 [M + H]+ C19H24NO7+ Amino acids and Peptides 0.606 Phenylpropanoids (C6-C3) 0.938 Cinnamic acid amides 0.673 Phenylpropanoids and polyketides 0.988 Cinnamic acids and derivatives 0.995 Hydroxycinnamic acids and derivatives 0.651 Coumaric acids and derivatives 0.657 Coumaric acids and derivatives 0.657 Organic compounds; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Anilides; Organooxygen compounds; Fatty acid esters; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; N-arylamides; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 378.155 470 7.833 731126478879555157 731117722326152310 4304 +1 C16H17NO4 [M + H]+ C16H18NO4+ Amino acids and Peptides 0.929 Phenylpropanoids (C6-C3) 0.994 Cinnamic acid amides 0.997 Phenylpropanoids and polyketides 0.980 Cinnamic acids and derivatives 0.992 Cinnamic acid amides 0.758 Cinnamic acid amides 0.758 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid imides; N-substituted carboxylic acid imides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Dicarboximides; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 288.124 470 7.834 731126479508700780 731117722410038398 4306 +2 C33H34N6O4 [M + Na]+ C33H34N6NaO4+ Amino acids and Peptides 0.507 Tryptophan alkaloids 0.171 Other indole diketopiperazine alkaloids 0.025 Organic acids and derivatives 0.903 Carboxylic acids and derivatives 0.850 Amino acids, peptides, and analogues 0.682 Amino acids and derivatives 0.679 Amino acids and derivatives 0.679 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 601.253 470 7.835 731126497141555022 731117722451981442 4307 +1 C16H17NO4 [M + Na]+ C16H17NNaO4+ Shikimates and Phenylpropanoids 0.316 Flavonoids 0.447 Naphthoquinones 0.292 Benzenoids 0.984 Benzenoids 0.984 Organic compounds; Ketones; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 310.106 470 7.836 731126583753933600 731117722489730182 4308 +1 C17H19NO2 [M + H]+ C17H20NO2+ Alkaloids 0.324 Phenylpropanoids (C6-C3) 0.389 Cinnamic acid amides 0.722 Benzenoids 0.998 Phenols 0.743 1-hydroxy-2-unsubstituted benzenoids 0.789 1-hydroxy-2-unsubstituted benzenoids 0.789 Organic compounds; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 270.149 470 7.840 731126479764553335 731117722535867530 4309 +2 C24H28N4O3 [M + K]+ C24H28KN4O3+ Alkaloids 0.833 Tryptophan alkaloids 0.118 Carboline alkaloids 0.010 Benzenoids 0.955 Benzene and substituted derivatives 0.802 Benzene and substituted derivatives 0.802 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 459.179 470 7.841 731126482411159213 731117722573616270 4310 +1 C15H17NO3 [M + H]+ C15H18NO3+ Amino acids and Peptides 0.694 Phenylpropanoids (C6-C3) 0.985 Cinnamic acid amides 0.978 Phenylpropanoids and polyketides 0.940 Cinnamic acids and derivatives 0.971 Cinnamic acids and derivatives 0.971 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 260.128 471 7.842 731126480410476173 731117722619753618 4311 +1 C23H30O6 [M - H2O + H]+ C23H29O5+ Shikimates and Phenylpropanoids 0.998 Lignans 0.997 Furanoid lignans 0.821 Lignans, neolignans and related compounds 0.856 Furanoid lignans 0.844 Furanoid lignans 0.844 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 385.202 471 7.842 731126495182815014 731117722770748566 4312 +1 C23H32O7 [M + Na]+ C23H32NaO7+ Shikimates and Phenylpropanoids 1.000 Lignans 1.000 Furanoid lignans 0.834 Lignans, neolignans and related compounds 0.957 Furanoid lignans 0.680 Tetrahydrofuran lignans 0.534 7,7'-epoxylignans 0.598 7,7'-epoxylignans 0.598 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 7,7'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 443.205 471 7.843 731126484831272642 731117722816885914 4313 +1 C25H39NO7 [M + H]+ C25H40NO7+ Shikimates and Phenylpropanoids 0.652 Lignans 0.902 Isoquinoline alkaloids 0.292 Benzenoids 0.997 Benzene and substituted derivatives 0.960 Methoxybenzenes 0.988 Dimethoxybenzenes 0.972 Dimethoxybenzenes 0.972 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Dialkyl ethers; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 466.281 471 7.843 731126499905601379 731117722863023262 4314 +1 C23H32O7 [M + H3N + H]+ C23H36NO7+ Shikimates and Phenylpropanoids 0.999 Lignans 0.998 Furanoid lignans 0.755 Lignans, neolignans and related compounds 0.898 Furanoid lignans 0.844 Furanoid lignans 0.844 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 438.249 471 7.844 731126513486757896 731117722904966306 4315 +1 C23H32O7 [M + H]+ C23H33O7+ Shikimates and Phenylpropanoids 0.998 Lignans 0.999 Furanoid lignans 0.751 Lignans, neolignans and related compounds 0.902 Furanoid lignans 0.845 Furanoid lignans 0.845 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 421.223 471 7.844 731126554603520448 731117722951103654 4316 +1 C17H19NO3 [M + H]+ C17H20NO3+ Alkaloids 0.998 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 286.144 471 7.844 731126587851768663 731117722993046698 4317 +1 C23H32O7 [M - H2O + H]+ C23H31O6+ Shikimates and Phenylpropanoids 0.999 Lignans 0.999 Furanoid lignans 0.769 Lignans, neolignans and related compounds 0.914 Furanoid lignans 0.838 Furanoid lignans 0.838 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 403.212 471 7.844 731126503642726281 731117723034989742 4318 +1 C31H35NO7 [M + H]+ C31H36NO7+ Alkaloids 0.935 Tyrosine alkaloids 0.961 Isoquinoline alkaloids 0.897 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Ethers 0.980 Diarylethers 0.605 Diarylethers 0.605 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Diarylethers; Aralkylamines; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 534.249 471 7.845 731126863258160336 731117723081127090 4319 +1 C20H27NO4 [M + H]+ C20H28NO4+ Alkaloids 0.336 Tyrosine alkaloids 0.204 Piperidine alkaloids 0.127 Organoheterocyclic compounds 0.839 Benzodioxoles 0.679 Benzodioxoles 0.679 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 346.202 471 7.845 731126497892335448 731117723118875830 4320 +1 C16H18N2O6S [M + K]+ C16H18KN2O6S+ Amino acids and Peptides 0.486 Phenylpropanoids (C6-C3) 0.776 Cinnamic acid amides 0.240 Phenylpropanoids and polyketides 0.898 Cinnamic acids and derivatives 0.899 Cinnamic acids and derivatives 0.899 Organic compounds; Organosulfur compounds; Benzenesulfonamides; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organosulfonic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Sulfonyls; Organosulfonamides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 405.051 471 7.848 731126522332545130 731117723160818874 4321 +1 C16H15NO3 [M + H]+ C16H16NO3+ Shikimates and Phenylpropanoids 0.672 Flavonoids 0.525 Flavanones 0.163 Benzenoids 0.998 Phenol ethers 0.563 Phenol ethers 0.563 Organic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 270.113 471 7.850 731126501679791983 731117723198567614 4322 +1 C31H29N3O5 [M + H]+ C31H30N3O5+ Alkaloids 0.345 Flavonoids 0.065 Dipeptides 0.026 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.996 Amino acids, peptides, and analogues 0.956 Amino acids and derivatives 0.955 N-acyl-alpha amino acids and derivatives 0.546 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Benzamides; Hippuric acids and derivatives; Phenethylamines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Anilides; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Phenol ethers; Benzenoids; Amines; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Benzanilides; Phenoxy compounds; Chemical entities 524.219 471 7.850 731126589152002925 731117723236316354 4323 +1 C18H23NO5 [M + H]+ C18H24NO5+ Alkaloids 0.970 Lysine alkaloids 0.868 Piperidine alkaloids 0.751 Organoheterocyclic compounds 0.999 Benzodioxoles 0.996 Benzodioxoles 0.996 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 334.166 471 7.854 731126592503251866 731117723316008138 4325 +1 C22H30O6 [M + H3N + H]+ C22H34NO6+ Shikimates and Phenylpropanoids 1.000 Lignans 0.999 Dibenzylbutane lignans 0.850 Lignans, neolignans and related compounds 0.973 Furanoid lignans 0.771 Tetrahydrofuran lignans 0.699 Tetrahydrofuran lignans 0.699 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 408.239 471 7.857 731126501692374906 731117723391505618 4327 +1 C22H30O6 [M - H2O + H]+ C22H29O5+ Shikimates and Phenylpropanoids 1.000 Lignans 1.000 Furanoid lignans 0.880 Lignans, neolignans and related compounds 0.980 Furanoid lignans 0.835 Tetrahydrofuran lignans 0.758 7,7'-epoxylignans 0.508 7,7'-epoxylignans 0.508 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 7,7'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 373.201 471 7.857 731126508050939827 731117723353756878 4326 +1 C30H34N2O6 [M + Na]+ C30H34N2NaO6+ Alkaloids 0.494 Tyrosine alkaloids 0.167 Cytochalasan alkaloids 0.041 Benzenoids 0.916 Phenol ethers 0.531 Phenol ethers 0.531 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 541.231 472 7.861 731126508445204414 731117723429254358 4328 +2 C16H19N3O2 [M + H]+ C16H20N3O2+ Alkaloids 0.816 Tryptophan alkaloids 0.397 Simple indole alkaloids 0.204 Organic acids and derivatives 0.981 Carboxylic acids and derivatives 0.947 Amino acids, peptides, and analogues 0.546 Amino acids and derivatives 0.546 Amino acids and derivatives 0.546 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Primary carboxylic acid amides; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 286.156 472 7.861 731126506838785960 731117723467003098 4329 +1 C15H17NO3 [M + Na]+ C15H17NNaO3+ Amino acids and Peptides 0.659 Small peptides 0.283 Pyridine alkaloids 0.188 Benzenoids 0.947 Benzene and substituted derivatives 0.885 Benzene and substituted derivatives 0.885 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 282.111 472 7.862 731126505580494740 731117723508946142 4330 +2 C22H13ClO4 [M + H]+ C22H14ClO4+ Shikimates and Phenylpropanoids 0.994 Flavonoids 0.742 Chalcones 0.895 Phenylpropanoids and polyketides 0.963 Linear 1,3-diarylpropanoids 0.527 Linear 1,3-diarylpropanoids 0.527 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Styrenes; Ketones; Benzopyrans; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organohalogen compounds; Acryloyl compounds; Organooxygen compounds; Cinnamic acids and derivatives; Aryl chlorides; Chlorobenzenes; Enones; Organochlorides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Alpha,beta-unsaturated carbonyl compounds; 1-benzopyrans; Linear 1,3-diarylpropanoids; Aryl ketones; Alpha,beta-unsaturated ketones; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 377.056 472 7.862 731126549020901770 731117723546694882 4331 +1 C30H34N2O6 [M + H]+ C30H35N2O6+ Alkaloids 0.834 Tryptophan alkaloids 0.126 Cinnamic acid amides 0.021 Organoheterocyclic compounds 0.960 Piperidines 0.937 Phenylpiperidines 0.640 Phenylpiperidines 0.640 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Phenylpiperidines; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 519.250 472 7.862 731126506620682140 731117723584443622 4332 +1 C33H45NO8 [M + H]+ C33H46NO8+ Alkaloids 0.725 Pseudoalkaloids (transamidation) 0.150 Pyridine alkaloids 0.128 Benzenoids 0.987 Phenols 0.958 Benzenediols 0.887 Catechols 0.904 Catechols 0.904 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Phenols; Catechols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Benzenediols; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 584.323 472 7.862 731126523636973696 731117723626386666 4333 +1 C17H19NO4 [M + H]+ C17H20NO4+ Alkaloids 0.997 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 302.139 472 7.863 731126530972811458 731117723664135406 4334 +1 C22H39NO13 [M + H]+ C22H40NO13+ Amino acids and Peptides 0.895 Amino acid glycosides 0.981 Cyanogenic glycosides 0.992 Lipids and lipid-like molecules 0.757 Saccharolipids 0.836 Saccharolipids 0.836 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Nitriles; Carboxylic acid derivatives; Carboxylic acid esters; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 526.250 472 7.864 731126535850787043 731117723701884146 4335 +1 C18H27NO5 [M + H]+ C18H28NO5+ Alkaloids 0.632 Lysine alkaloids 0.499 Piperidine alkaloids 0.640 Lipids and lipid-like molecules 0.655 Fatty Acyls 0.694 Fatty amides 0.665 N-acyl amines 0.553 N-acyl amines 0.553 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 338.197 472 7.865 731126541697646886 731117723777381626 4337 +1 C21H25NO2 [M + H]+ C21H26NO2+ Alkaloids 0.998 Tyrosine alkaloids 0.999 Isoquinoline alkaloids 0.933 Alkaloids and derivatives 0.744 Aporphines 0.676 Aporphines 0.676 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Phenanthrenes and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Aporphines; Dialkylamines; Trialkylamines; Phenol ethers; Benzenoids; Amines; Secondary amines; Tertiary amines; Tetrahydroisoquinolines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 324.197 472 7.865 731126508524896196 731117723815130366 4338 +1 C12H20N2O3 [M + Na]+ C12H20N2NaO3+ Amino acids and Peptides 0.954 Small peptides 0.947 Dipeptides 0.842 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.996 Amino acids, peptides, and analogues 0.929 Amino acids and derivatives 0.924 Alpha amino acid amides 0.642 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Alpha amino acid amides; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Proline and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 263.136 472 7.865 731126511137947618 731117723857073410 4339 +1 C31H38N2O7 [M + Na]+ C31H38N2NaO7+ Alkaloids 0.685 Tyrosine alkaloids 0.571 Isoquinoline alkaloids 0.181 Benzenoids 0.951 Benzene and substituted derivatives 0.811 Benzoic acids and derivatives 0.571 Benzoic acids and derivatives 0.571 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 573.258 472 7.867 731126509284065231 731117723894822150 4340 +1 C31H38N2O7 [M + H]+ C31H39N2O7+ Alkaloids 0.498 Phenylpropanoids (C6-C3) 0.294 Yohimbine-like alkaloids 0.072 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.702 Amino acids and derivatives 0.699 Amino acids and derivatives 0.699 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Styrenes; Coumaric acids and derivatives; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Amino acids and derivatives; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 551.276 472 7.868 731126510861123542 731117723932570890 4341 +1 C16H21NO4 [M + Na]+ C16H21NNaO4+ Alkaloids 0.931 Tyrosine alkaloids 0.520 Cinnamic acid amides 0.429 Phenylpropanoids and polyketides 0.394 Cinnamic acids and derivatives 0.554 Cinnamic acids and derivatives 0.554 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 314.137 472 7.868 731126534579912920 731117723974513934 4342 +1 C24H37NO6 [M + H]+ C24H38NO6+ Alkaloids 0.856 Pseudoalkaloids (transamidation) 0.219 Capsaicins and Capsaicinoids 0.015 Benzenoids 0.989 Benzene and substituted derivatives 0.923 Methoxybenzenes 0.937 Dimethoxybenzenes 0.827 Dimethoxybenzenes 0.827 Organic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Fatty Acyls; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 436.270 472 7.868 731126512958275580 731117724012262674 4343 +1 C29H34N2O8 [M + Na]+ C29H34N2NaO8+ Amino acids and Peptides 0.285 Tyrosine alkaloids 0.125 Depsides and depsidones 0.036 Benzenoids 0.990 Benzene and substituted derivatives 0.933 Benzoic acids and derivatives 0.759 Acylaminobenzoic acid and derivatives 0.505 Acylaminobenzoic acid and derivatives 0.505 Organic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Anilides; Benzoyl derivatives; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; N-arylamides; Fatty Acyls; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Acylaminobenzoic acid and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 561.222 472 7.870 731126519593664584 731117724087760154 4345 +1 C29H34N2O8 [M + H]+ C29H35N2O8+ Amino acids and Peptides 0.224 Flavonoids 0.038 Depsides and depsidones 0.028 Organic acids and derivatives 0.994 Carboxylic acids and derivatives 0.986 Amino acids, peptides, and analogues 0.831 Amino acids and derivatives 0.829 N-acyl-alpha amino acids 0.640 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ketones; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzofurans; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Benzene and substituted derivatives; Phenol ethers; N-acyl-alpha amino acids; Pyrrolidine carboxylic acids; Benzenoids; N-acylpyrrolidines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Proline and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 539.240 472 7.870 731126615035053259 731117724050011414 4344 +1 C12H12O4 [M + H]+ C12H13O4+ Shikimates and Phenylpropanoids 0.939 Coumarins 0.755 Simple coumarins 0.407 Organoheterocyclic compounds 0.833 Benzopyrans 0.668 1-benzopyrans 0.634 1-benzopyrans 0.634 Organic compounds; Organoheterocyclic compounds; Lactones; Benzopyrans; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Pyranones and derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 221.081 472 7.871 731126521464324191 731117724129703198 4346 +2 C12H19BN4O4 [M + H]+ C12H20BN4O4+ Amino acids and Peptides 0.495 Small peptides 0.652 Dipeptides 0.049 Organic acids and derivatives 0.955 Carboxylic acids and derivatives 0.543 Amino acids, peptides, and analogues 0.566 Amino acids and derivatives 0.560 Amino acids and derivatives 0.560 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Boronic acids; Organometallic compounds; Boronic acid derivatives; Diazines; Organometalloid compounds; Amines; Primary amines; Organoboron compounds; Organic salts; Organic oxides; Organic metalloid salts; Organic metal salts; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Alkylboranes; Monoalkylboranes; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 294.161 472 7.871 731126519065182269 731117724217783590 4348 +1 C15H20O4 [M - H2O + H]+ C15H19O3+ Terpenoids 0.995 Sesquiterpenoids 0.968 Secogermacrane sesquiterpenoids 0.231 Lipids and lipid-like molecules 0.839 Prenol lipids 0.843 Terpene lactones 0.641 Sesquiterpene lactones 0.560 Sesquiterpene lactones 0.560 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Ketones; Alcohols and polyols; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Gamma butyrolactones; Terpene lactones; Sesquiterpene lactones; Sesquiterpenoids; Carbonyl compounds; Tetrahydrofurans; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 247.133 472 7.871 731126544675602748 731117724268115242 4349 +1 C16H21NO4 [M + H]+ C16H22NO4+ Amino acids and Peptides 0.345 Phenylpropanoids (C6-C3) 0.938 Cinnamic acid amides 0.542 Phenylpropanoids and polyketides 0.987 Cinnamic acids and derivatives 0.987 Cinnamic acids and derivatives 0.987 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; N-acylpyrrolidines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 292.155 472 7.872 731126520822595668 731117724322641198 4350 +1 C13H24N2O4 [M + Na]+ C13H24N2NaO4+ Amino acids and Peptides 0.945 Small peptides 0.714 Dipeptides 0.194 Organic acids and derivatives 0.996 Carboxylic acids and derivatives 0.988 Amino acids, peptides, and analogues 0.943 Amino acids and derivatives 0.939 N-acyl-alpha amino acids and derivatives 0.704 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acid esters; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; N-acylpyrrolidines; Methyl esters; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Valine and derivatives; Proline and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 295.163 472 7.872 731126526082252939 731117724364584242 4351 +1 C20H25NO5 [M + H]+ C20H26NO5+ Alkaloids 0.871 Lysine alkaloids 0.892 Piperidine alkaloids 0.815 Organoheterocyclic compounds 0.997 Benzodioxoles 0.993 Benzodioxoles 0.993 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 360.180 473 7.876 731126541391462679 731117724444276026 4353 +1 C24H34O8 [M + H]+ C24H35O8+ Shikimates and Phenylpropanoids 0.998 Lignans 0.999 Furanoid lignans 0.859 Lignans, neolignans and related compounds 0.944 Furanoid lignans 0.917 Tetrahydrofuran lignans 0.693 7,7'-epoxylignans 0.798 7,7'-epoxylignans 0.798 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 451.233 473 7.877 731126528108101795 731117724519773506 4355 +1 C24H34O8 [M - H2O + H]+ C24H33O7+ Shikimates and Phenylpropanoids 0.999 Lignans 0.999 Furanoid lignans 0.894 Lignans, neolignans and related compounds 0.957 Furanoid lignans 0.949 Tetrahydrofuran lignans 0.801 7,7'-epoxylignans 0.875 7,7'-epoxylignans 0.875 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 433.223 473 7.877 731126546940526952 731117724477830462 4354 +2 C22H36N4O7 [M + H]+ C22H37N4O7+ Alkaloids 0.544 Ornithine alkaloids 0.070 Phenylethylamines 0.016 Benzenoids 0.980 Phenol ethers 0.974 Anisoles 0.956 Anisoles 0.956 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 469.263 473 7.878 731126547326402932 731117724557522246 4356 +1 C24H34O8 [M + H3N + H]+ C24H38NO8+ Shikimates and Phenylpropanoids 0.999 Lignans 0.999 Furanoid lignans 0.892 Lignans, neolignans and related compounds 0.940 Furanoid lignans 0.921 Tetrahydrofuran lignans 0.724 7,7'-epoxylignans 0.801 7,7'-epoxylignans 0.801 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 468.260 473 7.878 731126537989882106 731117724599465290 4357 +1 C24H34O8 [M + Na]+ C24H34NaO8+ Shikimates and Phenylpropanoids 1.000 Lignans 1.000 Furanoid lignans 0.767 Lignans, neolignans and related compounds 0.981 Furanoid lignans 0.805 Tetrahydrofuran lignans 0.505 7,7'-epoxylignans 0.597 7,7'-epoxylignans 0.597 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 7,7'-epoxylignans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 473.215 473 7.879 731126541009781004 731117724641408334 4358 +1 C26H41NO8 [M + H]+ C26H42NO8+ Shikimates and Phenylpropanoids 0.591 Lignans 0.904 Furanoid lignans 0.108 Benzenoids 0.997 Phenol ethers 0.997 Anisoles 0.995 Anisoles 0.995 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Dialkyl ethers; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 496.291 473 7.881 731126560769147379 731117724679157074 4359 +1 C20H25NO5 [M - H2O + H]+ C20H24NO4+ Alkaloids 0.986 Lysine alkaloids 0.713 Piperidine alkaloids 0.273 Alkaloids and derivatives 0.593 Alkaloids and derivatives 0.593 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary alcohols; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 342.170 473 7.882 731126544893706567 731117724763043162 4361 +1 C18H23NO4 [M + H]+ C18H24NO4+ Alkaloids 0.874 Lysine alkaloids 0.973 Piperidine alkaloids 0.984 Organoheterocyclic compounds 0.999 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 318.171 473 7.882 731126643883476551 731117724721100118 4360 +1 C27H32N2O9 [M + H]+ C27H33N2O9+ Amino acids and Peptides 0.607 Aromatic polyketides 0.197 Depsides and depsidones 0.399 Organic acids and derivatives 0.996 Carboxylic acids and derivatives 0.984 Amino acids, peptides, and analogues 0.872 Amino acids and derivatives 0.869 N-acyl-alpha amino acids and derivatives 0.730 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Vinylogous acids; Organic oxides; Hydrocarbon derivatives; Valine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 529.219 473 7.884 731126667287693066 731117724800791902 4362 +1 C12H8O3 [M + H]+ C12H9O3+ Shikimates and Phenylpropanoids 0.799 Styrylpyrones 0.262 Kavalactones and derivatives 0.266 Organoheterocyclic compounds 0.995 Benzodioxoles 0.982 Benzodioxoles 0.982 Organic compounds; Organoheterocyclic compounds; Aldehydes; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 201.055 473 7.884 731126549733933460 731117724855317858 4363 +1 C15H23NO [M + H]+ C15H24NO+ Alkaloids 0.321 Fatty amides 0.168 N-acyl amines 0.069 Organoheterocyclic compounds 0.951 Pyrrolidines 0.885 N-acylpyrrolidines 0.860 N-acylpyrrolidines 0.860 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 234.186 473 7.885 731126555492712918 731117724897260902 4364 +1 C22H26O7 [M + H]+ C22H27O7+ Shikimates and Phenylpropanoids 0.995 Lignans 0.992 Furofuranoid lignans 0.979 Lignans, neolignans and related compounds 0.902 Furanoid lignans 0.977 Furofuran lignans 0.976 Furofuran lignans 0.976 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Furofurans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 403.176 473 7.885 731126562656584190 731117724935009642 4365 +1 C24H33NO7 [M + H]+ C24H34NO7+ Polyketides 0.432 Cyclic polyketides 0.635 4-pyrone derivatives 0.085 Benzenoids 0.941 Phenol ethers 0.820 Anisoles 0.796 Anisoles 0.796 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 448.234 473 7.886 731126566213354038 731117724972758382 4366 +1 C20H25NO5 [M + Na]+ C20H25NNaO5+ Alkaloids 0.902 Tyrosine alkaloids 0.385 Piperidine alkaloids 0.201 Benzenoids 0.834 Benzene and substituted derivatives 0.580 Benzene and substituted derivatives 0.580 Organic compounds; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 382.163 473 7.888 731126552418288045 731117725014701426 4367 +1 C15H22O [M - H2O + H]+ C15H21+ Terpenoids 0.990 Sesquiterpenoids 0.881 Humulane sesquiterpenoids 0.178 Lipids and lipid-like molecules 0.744 Prenol lipids 0.784 Prenol lipids 0.784 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organooxygen compounds; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 201.164 473 7.889 731126668160108309 731117725052450166 4368 +1 C15H24O [M - H2O + H]+ C15H23+ Terpenoids 0.993 Sesquiterpenoids 0.946 Caryophyllane sesquiterpenoids 0.216 Lipids and lipid-like molecules 0.832 Prenol lipids 0.834 Sesquiterpenoids 0.619 Sesquiterpenoids 0.619 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 203.180 473 7.890 731126669229655856 731117725086004602 4369 +1 C17H19NO6 [M + H]+ C17H20NO6+ Amino acids and Peptides 0.415 Ornithine alkaloids 0.075 Pyrrolidine alkaloids 0.043 Benzenoids 0.977 Phenol ethers 0.864 Anisoles 0.717 Anisoles 0.717 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Lactams; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 334.129 473 7.891 731126547909411198 731117725127947646 4370 +1 C30H33NO8 [M + H]+ C30H34NO8+ Alkaloids 0.573 Tyrosine alkaloids 0.954 Isoquinoline alkaloids 0.347 Lignans, neolignans and related compounds 0.647 Aryltetralin lignans 0.887 Aryltetralin lignans 0.887 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Lignans, neolignans and related compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aryltetralin lignans; Aralkylamines; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 536.229 474 7.894 731126689001605028 731117725165696386 4371 +1 C29H29NO5 [M + H]+ C29H30NO5+ Alkaloids 0.917 Tyrosine alkaloids 0.943 Isoquinoline alkaloids 0.555 Phenylpropanoids and polyketides 0.890 Cinnamic acids and derivatives 0.865 Cinnamic acid esters 0.780 Cinnamic acid esters 0.780 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Cinnamic acids and derivatives; Quaternary ammonium salts; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Cinnamic acid esters; Organic cations; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic salts; Aralkylamines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 472.213 474 7.899 731126681359583095 731117725203445126 4372 +1 C15H19NO5 [M + H]+ C15H20NO5+ Alkaloids 0.430 Phenylpropanoids (C6-C3) 0.117 Dipeptides 0.017 Organoheterocyclic compounds 0.773 Benzodioxoles 0.938 Benzodioxoles 0.938 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 294.134 474 7.902 731126551952720287 731117725241193866 4373 +1 C31H38N2O11 [M + H]+ C31H39N2O11+ Polyketides 0.787 Polycyclic aromatic polyketides 0.534 Aminoglycosides 0.175 Organic acids and derivatives 0.987 Carboxylic acids and derivatives 0.933 Amino acids, peptides, and analogues 0.615 Amino acids and derivatives 0.612 N-acyl-alpha amino acids and derivatives 0.574 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Naphthalenes; Alpha amino acids and derivatives; Ketones; Alcohols and polyols; Phenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acid esters; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Aryl ketones; Vinylogous acids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 615.256 474 7.903 731126569245835863 731117725278942606 4374 +1 C15H15F2N5O2 [M + Na]+ C15H15F2N5NaO2+ Alkaloids 0.832 Pseudoalkaloids (transamidation) 0.027 Purine alkaloids 0.043 Benzenoids 0.984 Phenol ethers 0.671 Phenol ethers 0.671 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Pyrimidines and pyrimidine derivatives; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Alkyl fluorides; Aryl fluorides; Fluorobenzenes; Organofluorides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Alkyl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 358.109 474 7.907 731126559271780828 731117725316691346 4375 +1 C16H19NO4 [M + H]+ C16H20NO4+ Alkaloids 0.918 Lysine alkaloids 0.891 Piperidine alkaloids 0.912 Organoheterocyclic compounds 1.000 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 290.139 475 7.909 731126553940820405 731117725354440086 4376 +2 C28H35N5O7 [M + H]+ C28H36N5O7+ Alkaloids 0.942 Pseudoalkaloids (transamidation) 0.224 Purine alkaloids 0.178 Benzenoids 0.800 Benzenoids 0.800 Organic compounds; Organoheterocyclic compounds; Imidazoles; Pyridines and derivatives; Lactams; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid derivatives; Diazines; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 554.261 475 7.910 731126641635329586 731117725392188826 4377 +1 C30H34N2O9 [M - H2O + H]+ C30H33N2O8+ Polyketides 0.546 Polycyclic aromatic polyketides 0.598 Anthracyclines 0.150 Organic acids and derivatives 0.962 Carboxylic acids and derivatives 0.809 Amino acids, peptides, and analogues 0.574 Amino acids and derivatives 0.573 Amino acids and derivatives 0.573 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Naphthalenes; Ketones; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tertiary amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 549.224 475 7.910 731126573494665859 731117725429937566 4378 +1 C25H45NO14 [M + H]+ C25H46NO14+ Amino acids and Peptides 0.780 Amino acid glycosides 0.881 Cyanogenic glycosides 0.953 Lipids and lipid-like molecules 0.810 Saccharolipids 0.907 Saccharolipids 0.907 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty acid esters; Nitriles; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 584.293 475 7.911 731126569862398573 731117725467686306 4379 +1 C11H8O4 [M + H]+ C11H9O4+ Shikimates and Phenylpropanoids 0.938 Coumarins 0.921 Simple coumarins 0.732 Phenylpropanoids and polyketides 0.617 Coumarins and derivatives 0.535 Coumarins and derivatives 0.535 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Aldehydes; Alkyl aryl ethers; Anisoles; Coumarins and derivatives; Ethers; Phenylpropanoids and polyketides; Benzodioxoles; Organooxygen compounds; Pyranones and derivatives; Acetals; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 205.050 475 7.911 731126573553386125 731117725509629350 4380 +1 C18H17NO4 [M + H]+ C18H18NO4+ Amino acids and Peptides 0.898 Phenylpropanoids (C6-C3) 0.983 Cinnamic acid amides 0.997 Phenylpropanoids and polyketides 0.924 Cinnamic acids and derivatives 0.952 Hydroxycinnamic acids and derivatives 0.820 Hydroxycinnamic acids and derivatives 0.820 Organic compounds; Styrenes; Alkyl aryl ethers; Phenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 312.124 475 7.912 731126555073282507 731117725589321134 4382 +1 C13H15NO3S [M + H]+ C13H16NO3S+ Amino acids and Peptides 0.312 Phenylpropanoids (C6-C3) 0.916 Cinnamic acid amides 0.511 Phenylpropanoids and polyketides 0.279 Cinnamic acids and derivatives 0.640 Cinnamic acids and derivatives 0.640 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Thioethers; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Sulfenyl compounds; Dialkylthioethers; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 266.085 475 7.912 731126575193359001 731117725547378090 4381 +1 C15H14F3NO2 [M + H]+ C15H15F3NO2+ Alkaloids 0.621 Ornithine alkaloids 0.183 Tropane alkaloids 0.347 Benzenoids 0.754 Benzene and substituted derivatives 0.671 Benzene and substituted derivatives 0.671 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Alkyl fluorides; Monocarboxylic acids and derivatives; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Alkyl halides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 298.106 475 7.913 731126560098058727 731117725664818614 4384 +1 C30H34N2O9 [M + Na]+ C30H34N2NaO9+ Alkaloids 0.354 Tyrosine alkaloids 0.085 Isoquinoline alkaloids 0.032 Benzenoids 0.994 Phenol ethers 0.871 Anisoles 0.884 Anisoles 0.884 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Lactams; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 589.217 475 7.914 731126664632698612 731117725702567354 4385 +1 C18H22N2O4 [M + H]+ C18H23N2O4+ Alkaloids 0.709 Lysine alkaloids 0.643 Piperidine alkaloids 0.782 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.997 Amino acids, peptides, and analogues 0.572 Amino acids and derivatives 0.567 Amino acids and derivatives 0.567 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 331.166 475 7.914 731126576090940068 731117725740316094 4386 +1 C17H21NO4S [M + H]+ C17H22NO4S+ Alkaloids 0.980 Lysine alkaloids 0.962 Piperidine alkaloids 0.875 Organoheterocyclic compounds 0.998 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Ethers; Organic acids and derivatives; Organosulfonic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Sulfonyls; Organosulfonamides; Acetals; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 336.127 475 7.915 731126668378212122 731117725820007878 4388 +1 C17H26N2O4 [M + H]+ C17H27N2O4+ Alkaloids 0.735 Ornithine alkaloids 0.541 Polyamines 0.069 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.992 Amino acids, peptides, and analogues 0.855 Amino acids and derivatives 0.854 Amino acids and derivatives 0.854 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 323.197 475 7.920 731126564829233696 731117725857756618 4389 +1 C18H19NO3 [M + H]+ C18H20NO3+ Alkaloids 0.994 Tyrosine alkaloids 0.995 Isoquinoline alkaloids 0.883 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.869 Alkyl aryl ethers 0.793 Alkyl aryl ethers 0.793 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Ethers; Organonitrogen compounds; Organooxygen compounds; Dialkylamines; Benzenoids; Amines; Secondary amines; Aralkylamines; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 298.144 475 7.921 731126585096110913 731117725899699662 4390 +1 C15H17NO4 [M + H]+ C15H18NO4+ Alkaloids 0.772 Lysine alkaloids 0.305 Piperidine alkaloids 0.381 Phenylpropanoids and polyketides 0.472 Cinnamic acids and derivatives 0.602 Cinnamic acids and derivatives 0.602 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 276.124 475 7.923 731126563470279178 731117725941642706 4391 +1 C19H33NO9 [M + H]+ C19H34NO9+ Amino acids and Peptides 0.998 Amino acid glycosides 1.000 Cyanogenic glycosides 1.000 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.993 Glycosyl compounds 0.968 Cyanogenic glycosides 0.907 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Disaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 420.224 475 7.924 731126591463064463 731117725979391446 4392 +1 C15H23F3O [M + H]+ C15H24F3O+ Terpenoids 0.926 Sesquiterpenoids 0.392 Bisabolane sesquiterpenoids 0.241 Benzenoids 0.930 Benzene and substituted derivatives 0.867 Benzene and substituted derivatives 0.867 Organic compounds; Organohalogen compounds; Organooxygen compounds; Alkyl fluorides; Organofluorides; Benzene and substituted derivatives; Benzenoids; Alkyl halides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 277.178 475 7.925 731126567702331969 731117726021334490 4393 +1 C13H14O3 [M + H]+ C13H15O3+ Shikimates and Phenylpropanoids 0.849 Phenylpropanoids (C6-C3) 0.741 Cinnamic acids and derivatives 0.729 Benzenoids 0.986 Phenol ethers 0.613 Anisoles 0.584 Anisoles 0.584 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 219.102 476 7.925 731126568117568076 731117726059083230 4394 +1 C15H19NO4 [M + Na]+ C15H19NNaO4+ Alkaloids 0.967 Lysine alkaloids 0.928 Piperidine alkaloids 0.917 Organoheterocyclic compounds 0.969 Benzodioxoles 0.973 Benzodioxoles 0.973 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 300.121 476 7.929 731126569698820706 731117726096831970 4395 +1 C30H36N2O9 [M + H]+ C30H37N2O9+ Alkaloids 0.440 Aromatic polyketides 0.137 Depsides and depsidones 0.185 Organic acids and derivatives 0.988 Carboxylic acids and derivatives 0.954 Amino acids, peptides, and analogues 0.594 Amino acids and derivatives 0.593 Alpha amino acids and derivatives 0.681 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Benzenediols; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Methyl esters; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 569.250 476 7.932 731126583288365841 731117726138775014 4396 +1 C21H25NO6 [M + H]+ C21H26NO6+ Amino acids and Peptides 0.872 Phenylpropanoids (C6-C3) 0.967 Cinnamic acid amides 0.907 Phenylpropanoids and polyketides 0.996 Cinnamic acids and derivatives 0.989 Cinnamic acids and derivatives 0.989 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 388.176 476 7.933 731126576434873007 731117726176523754 4397 +1 C15H19NO4 [M + H]+ C15H20NO4+ Alkaloids 0.934 Lysine alkaloids 0.185 Piperidine alkaloids 0.162 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbonyl compounds 0.990 Ketones 0.670 Alkyl-phenylketones 0.549 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Lactams; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl ketones; Aryl alkyl ketones; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Phenylketones; Alkyl-phenylketones; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 278.139 476 7.939 731126570646733432 731117726218466798 4398 +1 C19H21NO4 [M + H]+ C19H22NO4+ Alkaloids 0.998 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Alkaloids and derivatives 0.504 Alkaloids and derivatives 0.504 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 328.155 477 7.943 731126588942287714 731117726256215538 4399 +1 C30H25N3O6 [M + H]+ C30H26N3O6+ Alkaloids 0.707 Tryptophan alkaloids 0.720 Pyrroloquinoline alkaloids 0.158 Organoheterocyclic compounds 0.972 Indoles and derivatives 0.519 Indoles and derivatives 0.519 Organic compounds; Organoheterocyclic compounds; Lactams; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 524.182 477 7.947 731126591098160003 731117726298158582 4400 +1 C14H17NO3 [M + H]+ C14H18NO3+ Alkaloids 0.854 Lysine alkaloids 0.777 Piperidine alkaloids 0.743 Organoheterocyclic compounds 0.999 Benzodioxoles 0.989 Benzodioxoles 0.989 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 248.128 477 7.949 731126583460332316 731117726373656062 4402 +1 C14H17NO3 [M + Na]+ C14H17NNaO3+ Alkaloids 0.821 Small peptides 0.461 Tropane alkaloids 0.355 Organic acids and derivatives 0.990 Carboxylic acids and derivatives 0.985 Amino acids, peptides, and analogues 0.587 Amino acids and derivatives 0.588 Amino acids and derivatives 0.588 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Piperidinecarboxylic acids; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 270.111 477 7.950 731126577185653434 731117726411404802 4403 +2 C8H18N6O4 [M + H]+ C8H19N6O4+ Amino acids and Peptides 0.990 Small peptides 0.994 Aminoacids 0.897 Organic acids and derivatives 0.992 Carboxylic acids and derivatives 0.985 Amino acids, peptides, and analogues 0.963 Amino acids and derivatives 0.962 Alpha amino acids and derivatives 0.924 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Guanidines; Monoalkylamines; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Amines; Primary amines; Carboximidamides; Organic 1,3-dipolar compounds; Propargyl-type 1,3-dipolar organic compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 263.147 477 7.954 731126577688969929 731117726453347846 4404 +1 C17H20Cl2O6 [M + H]+ C17H21Cl2O6+ Polyketides 0.927 Aromatic polyketides 0.524 Depsides and depsidones 0.290 Benzenoids 0.954 Benzene and substituted derivatives 0.847 Halobenzenes 0.713 Chlorobenzenes 0.697 Dichlorobenzenes 0.532 Organic compounds; Halobenzenes; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organooxygen compounds; Aryl chlorides; Carboxylic acid derivatives; Chlorobenzenes; Monocarboxylic acids and derivatives; Carboxylic acid esters; Organochlorides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dichlorobenzenes; Aryl halides; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 391.072 477 7.955 731126611780273310 731117726491096586 4405 +1 C29H32N2O9 [M + H]+ C29H33N2O9+ Polyketides 0.532 Aromatic polyketides 0.237 Depsides and depsidones 0.401 Organic acids and derivatives 0.990 Carboxylic acids and derivatives 0.943 Amino acids, peptides, and analogues 0.902 Amino acids and derivatives 0.899 N-acyl-alpha amino acids 0.661 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ketones; Benzopyrans; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Phenol ethers; N-acyl-alpha amino acids; Benzenoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Proline and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 553.219 477 7.956 731126617463555320 731117726533039630 4406 +1 C16H21NO4 [M - H2O + H]+ C16H20NO3+ Alkaloids 0.719 Ornithine alkaloids 0.216 Pyrrolidine alkaloids 0.221 Benzenoids 0.994 Phenol ethers 0.515 Phenol ethers 0.515 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 274.144 477 7.957 731126577915462356 731117726570788370 4407 +1 C15H19NO3 [M + Na]+ C15H19NNaO3+ Alkaloids 0.924 Small peptides 0.415 Tropane alkaloids 0.263 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.998 Amino acids, peptides, and analogues 0.944 Amino acids and derivatives 0.943 Alpha amino acids and derivatives 0.609 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Benzoic acids and derivatives; Phenylmethylamines; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Benzylamines; Methyl esters; Aralkylamines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 284.126 477 7.958 731126592763298725 731117726608537110 4408 +1 C13H17NO2 [M + H]+ C13H18NO2+ Alkaloids 0.932 Pseudoalkaloids (transamidation) 0.338 Phenylalanine-derived alkaloids 0.236 Organic nitrogen compounds 1.000 Organonitrogen compounds 1.000 Amines 0.972 Aralkylamines 0.824 Aralkylamines 0.824 Organic compounds; Organoheterocyclic compounds; Oxazinanes; Ketones; Ethers; Organonitrogen compounds; Organooxygen compounds; Morpholines; Dialkyl ethers; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 220.134 478 7.958 731126592910099373 731117726646285850 4409 +1 C14H15NO3 [M + H]+ C14H16NO3+ Alkaloids 0.965 Lysine alkaloids 0.544 Pyrrolidine alkaloids 0.637 Benzenoids 0.994 Phenol ethers 0.955 Anisoles 0.919 Anisoles 0.919 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Lactams; Delta lactams; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Piperidinones; Piperidinediones; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Pyrrolidine-2-ones; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 246.113 478 7.959 731126589923754872 731117726763726374 4412 +3 C14H14N2O4S [M + K]+ C14H14KN2O4S+ Amino acids and Peptides 0.858 β-lactams 0.283 Cephalosporins 0.066 Organic acids and derivatives 0.993 Carboxylic acids and derivatives 0.981 Amino acids, peptides, and analogues 0.629 Amino acids and derivatives 0.626 Alpha amino acids and derivatives 0.585 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 345.030 478 7.959 731126598794707970 731117726801475114 4413 +1 C18H28N2O4 [M + H]+ C18H29N2O4+ Alkaloids 0.828 Ornithine alkaloids 0.336 Phenylethylamines 0.125 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.998 Amino acids, peptides, and analogues 0.961 Amino acids and derivatives 0.961 Amino acids and derivatives 0.961 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Phenylmethylamines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Benzylamines; Aralkylamines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 337.213 478 7.963 731126647993894499 731117726839223854 4414 +1 C16H21NO4 [M + K]+ C16H21KNO4+ Alkaloids 0.686 Ornithine alkaloids 0.362 Piperidine alkaloids 0.353 Benzenoids 0.643 Benzene and substituted derivatives 0.587 Benzene and substituted derivatives 0.587 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 330.111 478 7.964 731126581669364468 731117726876972594 4415 +1 C15H19NO3 [M + K]+ C15H19KNO3+ Alkaloids 0.783 Lysine alkaloids 0.478 Piperidine alkaloids 0.756 Organoheterocyclic compounds 0.992 Benzodioxoles 0.995 Benzodioxoles 0.995 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 300.100 478 7.966 731126583800070955 731117726914721334 4416 +1 C22H19N5O2 [M + Na]+ C22H19N5NaO2+ Alkaloids 0.702 Tryptophan alkaloids 0.094 Quinazoline alkaloids 0.014 Benzenoids 1.000 Phenol ethers 0.997 Anisoles 0.994 Anisoles 0.994 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Diazines; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 408.143 478 7.966 731126582562751243 731117726952470074 4417 +1 C23H26O7 [M + H]+ C23H27O7+ Shikimates and Phenylpropanoids 0.987 Diarylheptanoids 0.389 Linear diarylheptanoids 0.140 Benzenoids 0.995 Benzene and substituted derivatives 0.842 Methoxybenzenes 0.855 Dimethoxybenzenes 0.504 Dimethoxybenzenes 0.504 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 415.176 478 7.966 731126596596892618 731117726990218814 4418 +1 C19H23NO5 [M + H]+ C19H24NO5+ Alkaloids 0.997 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 346.166 478 7.966 731126607976039520 731117727032161858 4419 +1 C16H21NO4 [M + Na]+ C16H21NNaO4+ Alkaloids 0.646 Small peptides 0.335 Pyrrolidine alkaloids 0.126 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.992 Amino acids, peptides, and analogues 0.886 Amino acids and derivatives 0.886 Alpha amino acids and derivatives 0.649 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 314.137 478 7.968 731126690763212731 731117727078299206 4420 +1 C21H23NO6 [M + H]+ C21H24NO6+ Shikimates and Phenylpropanoids 0.773 Phenylpropanoids (C6-C3) 0.490 Cinnamic acid amides 0.719 Phenylpropanoids and polyketides 0.933 Cinnamic acids and derivatives 0.835 Cinnamic acids and derivatives 0.835 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 386.161 478 7.969 731126609532126315 731117727116047946 4421 +1 C15H19NO3 [M + H]+ C15H20NO3+ Alkaloids 0.610 Small peptides 0.498 Pyrrolidine alkaloids 0.165 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.992 Amino acids, peptides, and analogues 0.842 Amino acids and derivatives 0.841 Alpha amino acids and derivatives 0.577 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 262.144 478 7.969 731126648451073646 731117727157990990 4422 +1 C17H17NO3 [M + H]+ C17H18NO3+ Amino acids and Peptides 0.813 Small peptides 0.917 Dipeptides 0.926 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.997 Amino acids and derivatives 0.997 Phenylalanine and derivatives 0.971 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Benzoic acids and derivatives; Benzamides; Hippuric acids and derivatives; Phenethylamines; Amphetamines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Fatty acid esters; Amino acids and derivatives; Alpha amino acid esters; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Methyl esters; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 284.129 478 7.970 731126609955751030 731117727199934034 4423 +1 C17H29NO2 [M + H]+ C17H30NO2+ Terpenoids 0.392 Pseudoalkaloids (transamidation) 0.546 Piperidine alkaloids 0.182 Lipids and lipid-like molecules 0.624 Lipids and lipid-like molecules 0.624 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 280.228 479 7.982 731126594524906423 731117727237682774 4424 +1 C15H17NO3 [M + H]+ C15H18NO3+ Alkaloids 0.992 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.995 Benzodioxoles 0.995 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 260.128 479 7.983 731126598597575670 731117727275431514 4425 +1 C17H23NO4 [M + H]+ C17H24NO4+ Alkaloids 0.999 Tyrosine alkaloids 0.698 Phenylethylamines 0.443 Benzenoids 0.966 Phenols 0.397 Methoxyphenols 0.571 Methoxyphenols 0.571 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Methoxyphenols; Piperidines; Ethers; Organonitrogen compounds; Organooxygen compounds; Piperidinones; Carbonyl compounds; Dialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Secondary amines; Aralkylamines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 306.171 479 7.983 731126694038964166 731117727313180254 4426 +1 C29H31NO5 [M + H]+ C29H32NO5+ Alkaloids 0.989 Tyrosine alkaloids 0.999 Isoquinoline alkaloids 0.778 Benzenoids 0.998 Phenanthrenes and derivatives 0.653 Phenanthrenes and derivatives 0.653 Organic compounds; Organoheterocyclic compounds; Phenanthrenes and derivatives; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Quaternary ammonium salts; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Isoquinolines and derivatives; Tetrahydroisoquinolines; Organic cations; Organic salts; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 474.228 479 7.985 731126615496426720 731117727350928994 4427 +1 C17H23NO5 [M + Na]+ C17H23NNaO5+ Alkaloids 0.971 Lysine alkaloids 0.328 Piperidine alkaloids 0.196 Organoheterocyclic compounds 0.948 Piperidines 0.779 N-acylpiperidines 0.708 N-acylpiperidines 0.708 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 344.147 479 7.985 731126597372838870 731117727392872038 4428 +1 C15H20O3 [M + H]+ C15H21O3+ Terpenoids 0.996 Sesquiterpenoids 0.988 Eremophilane sesquiterpenoids 0.384 Lipids and lipid-like molecules 0.896 Prenol lipids 0.872 Sesquiterpenoids 0.875 Sesquiterpenoids 0.875 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Monocarboxylic acids and derivatives; Sesquiterpenoids; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 249.149 479 7.985 731126651269645952 731117727501923946 4429 +1 C15H21NO2 [M + H]+ C15H22NO2+ Alkaloids 0.903 Lysine alkaloids 0.206 Piperidine alkaloids 0.305 Benzenoids 0.995 Phenols 0.879 1-hydroxy-2-unsubstituted benzenoids 0.880 1-hydroxy-2-unsubstituted benzenoids 0.880 Organic compounds; Organoheterocyclic compounds; Phenols; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 248.165 479 7.988 731126597750326241 731117727548061294 4432 +1 C23H29NO2 [M + H]+ C23H30NO2+ Alkaloids 0.998 Tyrosine alkaloids 0.997 Isoquinoline alkaloids 0.984 Organoheterocyclic compounds 0.976 Tetrahydroisoquinolines 0.872 Tetrahydroisoquinolines 0.872 Organic compounds; Organoheterocyclic compounds; Tetralins; Alkyl aryl ethers; Phenols; Piperidines; Ethers; Organonitrogen compounds; Organooxygen compounds; Dialkylamines; Benzenoids; Amines; Secondary amines; Tetrahydroisoquinolines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 352.228 479 7.989 731126610652005516 731117727585810034 4433 +1 C17H23NO5 [M + H]+ C17H24NO5+ Alkaloids 0.980 Tyrosine alkaloids 0.543 Isoquinoline alkaloids 0.429 Organoheterocyclic compounds 0.995 Benzofurans 0.561 Benzofuranones 0.837 Benzofuranones 0.837 Organic compounds; Organoheterocyclic compounds; Lactones; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzofurans; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Benzofuranones; Phthalides; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tertiary amines; Isobenzofuranones; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Isocoumarans; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 322.166 479 7.989 731126600057193496 731117727627753078 4434 +1 C27H35N5O5 [M + H]+ C27H36N5O5+ Amino acids and Peptides 0.824 Oligopeptides 0.065 Cyclic peptides 0.035 Organic acids and derivatives 0.971 Carboxylic acids and derivatives 0.935 Amino acids, peptides, and analogues 0.744 Amino acids and derivatives 0.735 Alpha amino acids and derivatives 0.511 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 510.271 480 7.992 731126602380837940 731117727740999298 4437 +3 C23H33N5O5 [M + Na]+ C23H33N5NaO5+ Amino acids and Peptides 0.512 Pseudoalkaloids (transamidation) 0.105 Purine alkaloids 0.103 Benzenoids 0.877 Phenol ethers 0.487 Anisoles 0.538 Anisoles 0.538 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 482.239 480 7.992 731126606688388183 731117727699056254 4436 +1 C18H23NO5 [M + H]+ C18H24NO5+ Amino acids and Peptides 0.674 Phenylpropanoids (C6-C3) 0.904 Cinnamic acid amides 0.853 Phenylpropanoids and polyketides 0.974 Cinnamic acids and derivatives 0.987 Cinnamic acids and derivatives 0.987 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 334.165 480 7.995 731126598547244011 731117727778748038 4438 +1 C17H21NO3 [M + H]+ C17H22NO3+ Alkaloids 0.910 Lysine alkaloids 0.443 Piperidine alkaloids 0.245 Organoheterocyclic compounds 0.992 Benzodioxoles 0.596 Benzodioxoles 0.596 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 288.160 480 7.996 731126601185461289 731117727820691082 4439 +1 C17H19NO3 [M + H]+ C17H20NO3+ Alkaloids 0.993 Lysine alkaloids 0.998 Piperidine alkaloids 0.999 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 286.145 480 7.998 731126627118843225 731117727896188562 4441 +1 C17H19NO3 [M + Na]+ C17H19NNaO3+ Alkaloids 0.445 Ornithine alkaloids 0.169 Piperidine alkaloids 0.085 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Ethers 0.694 Alkyl aryl ethers 0.544 Alkyl aryl ethers 0.544 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Pyrrolidines; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 308.126 480 7.998 731126697583151104 731117727858439822 4440 +1 C23H31NO3 [M + H]+ C23H32NO3+ Alkaloids 0.421 Meroterpenoids 0.110 Open-chain polyketides 0.089 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.711 Alkyl aryl ethers 0.701 Alkyl aryl ethers 0.701 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 370.238 480 8.000 731126604167611466 731117727938131606 4442 +1 C20H25NO5 [M + H]+ C20H26NO5+ Alkaloids 0.856 Lysine alkaloids 0.715 Piperidine alkaloids 0.693 Organoheterocyclic compounds 0.998 Benzodioxoles 0.990 Benzodioxoles 0.990 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 360.181 480 8.001 731126627961898340 731117727975880346 4443 +1 C16H21NO4 [M + H]+ C16H22NO4+ Alkaloids 0.839 Lysine alkaloids 0.366 Piperidine alkaloids 0.439 Organoheterocyclic compounds 0.935 Piperidines 0.827 N-acylpiperidines 0.734 N-acylpiperidines 0.734 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 292.155 480 8.003 731126615441900758 731117728017823390 4444 +1 C20H23NO4 [M + H]+ C20H24NO4+ Alkaloids 0.997 Lysine alkaloids 0.831 Indolizidine alkaloids 0.284 Alkaloids and derivatives 0.772 Alkaloids and derivatives 0.772 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Aralkylamines; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 342.171 480 8.004 731126626653275462 731117728055572130 4445 +4 C13H14FNO7 [M + K]+ C13H14FKNO7+ Alkaloids 0.922 Anthranilic acid alkaloids 0.607 Acridone alkaloids 0.036 Organoheterocyclic compounds 0.915 Quinolines and derivatives 0.505 Quinolones and derivatives 0.649 Hydroquinolones 0.612 Hydroquinolones 0.612 Organic compounds; Organoheterocyclic compounds; Quinolones and derivatives; Pyridines and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl fluorides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Quinolines and derivatives; Pyridinecarboxylic acids and derivatives; Organofluorides; Hydroquinolines; Hydroquinolones; Phenol ethers; Pyridinecarboxylic acids; Benzenoids; Aryl halides; Methyl esters; Vinylogous amides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 354.040 480 8.005 731127160705619241 731117728093320870 4446 +1 C13H13N3O4 [M + H]+ C13H14N3O4+ Alkaloids 0.346 Coumarins 0.242 Simple coumarins 0.190 Benzenoids 0.988 Benzene and substituted derivatives 0.722 Benzene and substituted derivatives 0.722 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 276.097 480 8.005 731126618721846542 731117728131069610 4447 +1 C30H36N2O9 [M + H]+ C30H37N2O9+ Amino acids and Peptides 0.264 Aromatic polyketides 0.318 Depsides and depsidones 0.488 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.989 Amino acids, peptides, and analogues 0.821 Amino acids and derivatives 0.818 N-acyl-alpha amino acids and derivatives 0.722 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Benzene and substituted derivatives; Phenol ethers; Benzenoids; N-acylpyrrolidines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Valine and derivatives; Proline and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 569.251 480 8.006 731126689358120880 731117728168818350 4448 +1 C30H36N2O9 [M + Na]+ C30H36N2NaO9+ Alkaloids 0.565 Tyrosine alkaloids 0.301 Isoquinoline alkaloids 0.050 Benzenoids 0.987 Benzene and substituted derivatives 0.925 Anilides 0.610 Anilides 0.610 Organic compounds; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Benzamides; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Anilides; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; N-arylamides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 591.232 480 8.006 731126718370121930 731117728206567090 4449 +1 C22H39NO10 [M + H]+ C22H40NO10+ Amino acids and Peptides 0.959 Amino acid glycosides 0.988 Cyanogenic glycosides 0.993 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.993 Glycosyl compounds 0.961 Cyanogenic glycosides 0.709 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitriles; Monocarboxylic acids and derivatives; Monosaccharides; Disaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Cyanogenic glycosides; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Oxacyclic compounds; Hydrocarbon derivatives; Organic cyanides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 478.265 481 8.009 731126612895958197 731117728244315830 4450 +1 C19H26N2O5 [M + H]+ C19H27N2O5+ Amino acids and Peptides 0.693 Phenylpropanoids (C6-C3) 0.671 Cinnamic acid amides 0.353 Phenylpropanoids and polyketides 0.976 Cinnamic acids and derivatives 0.968 Cinnamic acids and derivatives 0.968 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Piperazines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid imides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Diazinanes; Benzenoids; Dicarboximides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 363.192 481 8.014 731126613051147456 731117728286258874 4451 +1 C13H20N4O4 [M + Na]+ C13H20N4NaO4+ Alkaloids 0.523 Histidine alkaloids 0.177 Imidazole alkaloids 0.178 Benzenoids 0.940 Phenol ethers 0.992 Anisoles 0.984 Anisoles 0.984 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 319.137 481 8.016 731126618541491459 731117728324007614 4452 +1 C14H19F3N2O3 [M + H]+ C14H20F3N2O3+ Alkaloids 0.560 Small peptides 0.148 Dipeptides 0.075 Benzenoids 0.937 Phenol ethers 0.753 Anisoles 0.535 Anisoles 0.535 Organic compounds; Organoheterocyclic compounds; Anisoles; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Alkyl fluorides; Carboxylic acid derivatives; Organofluorides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Alkyl halides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 321.142 481 8.018 731126624732284218 731117728437253834 4455 +1 C17H20BrN3O5 [M + H]+ C17H21BrN3O5+ Alkaloids 0.302 Phenylpropanoids (C6-C3) 0.495 Cinnamic acid amides 0.123 Phenylpropanoids and polyketides 0.882 Cinnamic acids and derivatives 0.906 Cinnamic acids and derivatives 0.906 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Styrenes; Alkyl aryl ethers; Anisoles; Piperazines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Aryl bromides; Carboxylic acid derivatives; Bromobenzenes; Organobromides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Diazinanes; Benzenoids; Aryl halides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 426.067 481 8.018 731126629513790857 731117728479196878 4456 +1 C17H20N2O7S [M + K]+ C17H20KN2O7S+ Amino acids and Peptides 0.494 Phenylpropanoids (C6-C3) 0.891 Cinnamic acid amides 0.334 Phenylpropanoids and polyketides 0.961 Cinnamic acids and derivatives 0.963 Cinnamic acids and derivatives 0.963 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 435.061 481 8.018 731126658651621043 731117728516945618 4457 +1 C11H9O4 [M + H]+ C11H10O4+ Shikimates and Phenylpropanoids 0.950 Coumarins 0.959 Simple coumarins 0.831 Phenylpropanoids and polyketides 0.717 Coumarins and derivatives 0.571 Coumarins and derivatives 0.571 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Coumarins and derivatives; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Pyranones and derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 206.058 481 8.018 731126723281651970 731117728399505094 4454 +1 C11H15N3O4 [M + H]+ C11H16N3O4+ Amino acids and Peptides 0.335 Tyrosine alkaloids 0.442 Phenylethylamines 0.217 Benzenoids 0.921 Phenol ethers 0.840 Anisoles 0.764 Anisoles 0.764 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 254.115 481 8.018 731126635301930446 731117728554694358 4458 +1 C17H18NO5 [M + H]+ C17H19NO5+ Amino acids and Peptides 0.455 Phenylpropanoids (C6-C3) 0.899 Cinnamic acid amides 0.691 Phenylpropanoids and polyketides 0.978 Cinnamic acids and derivatives 0.970 Cinnamic acids and derivatives 0.970 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyridines and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid imides; N-substituted carboxylic acid imides; Carbonyl compounds; Hydropyridines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dicarboximides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 317.127 481 8.018 731126629044028788 731117728634386142 4460 +1 C9H13FN2O2 [M + Na]+ C9H13FN2NaO2+ Amino acids and Peptides 0.288 Small peptides 0.063 Aminoacids 0.019 Benzenoids 0.995 Phenol ethers 0.841 Anisoles 0.725 Anisoles 0.725 Organic compounds; Halobenzenes; Alkyl aryl ethers; Anisoles; Ethers; Organohalogen compounds; Organonitrogen compounds; Aniline and substituted anilines; Organooxygen compounds; Aryl fluorides; Fluorobenzenes; Organofluorides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 223.086 481 8.019 731126636400838127 731117728680523490 4461 +1 C33H45NO8 [M + H]+ C33H46NO8+ Alkaloids 0.828 Tyrosine alkaloids 0.283 Pyridine alkaloids 0.066 Benzenoids 0.986 Phenols 0.922 Benzenediols 0.910 Catechols 0.959 Catechols 0.959 Organic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Phenols; Catechols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Benzenediols; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 584.323 481 8.020 731126650300761717 731117728722466534 4462 +1 C12H12O4 [M + H]+ C12H13O4+ Shikimates and Phenylpropanoids 0.892 Phenylpropanoids (C6-C3) 0.480 Cinnamic acids and derivatives 0.251 Benzenoids 0.998 Phenol ethers 0.979 Anisoles 0.977 Anisoles 0.977 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 221.081 481 8.020 731126623083922724 731117728764409578 4463 +1 C17H19NO5 [M + H]+ C17H20NO5+ Alkaloids 0.534 Phenylpropanoids (C6-C3) 0.904 Cinnamic acid amides 0.744 Phenylpropanoids and polyketides 0.971 Cinnamic acids and derivatives 0.953 Cinnamic acids and derivatives 0.953 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid imides; N-substituted carboxylic acid imides; Carbonyl compounds; Hydropyridines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dicarboximides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 318.134 481 8.020 731126624325436719 731117728806352622 4464 +2 C7H10FNO3S [M + H]+ C7H11FNO3S+ Amino acids and Peptides 0.652 Small peptides 0.403 Aminoacids 0.273 Organohalogen compounds 0.998 Aryl halides 0.370 Aryl fluorides 0.682 Aryl fluorides 0.682 Organic compounds; Organosulfur compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl fluorides; Organofluorides; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 208.044 481 8.021 731126638183417360 731117728844101362 4465 +1 C17H15NO7 [M + H]+ C17H16NO7+ Amino acids and Peptides 0.562 Phenylpropanoids (C6-C3) 0.868 Cinnamic acid amides 0.522 Phenylpropanoids and polyketides 0.985 Cinnamic acids and derivatives 0.982 Hydroxycinnamic acids and derivatives 0.499 Coumaric acids and derivatives 0.570 Coumaric acids and derivatives 0.570 Organic compounds; Organoheterocyclic compounds; Styrenes; Coumaric acids and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carboxylic acid imides; N-substituted carboxylic acid imides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dicarboximides; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 346.094 481 8.021 731126616289150189 731117728881850102 4466 +1 C19H19Cl2NO4 [M + Na]+ C19H19Cl2NNaO4+ Amino acids and Peptides 0.867 Phenylpropanoids (C6-C3) 0.753 Cinnamic acid amides 0.873 Phenylpropanoids and polyketides 0.989 Cinnamic acids and derivatives 0.992 Cinnamic acid amides 0.744 Cinnamic acid amides 0.744 Organic compounds; Halobenzenes; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Aryl chlorides; Carboxylic acid derivatives; Chlorobenzenes; Organochlorides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dichlorobenzenes; Cinnamic acid amides; Aryl halides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 418.059 481 8.021 731126652326610573 731117728919598842 4467 +1 C18H20N2O8S [M + K]+ C18H20KN2O8S+ Amino acids and Peptides 0.401 Phenylpropanoids (C6-C3) 0.757 Cinnamic acid amides 0.165 Phenylpropanoids and polyketides 0.931 Cinnamic acids and derivatives 0.933 Cinnamic acids and derivatives 0.933 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Cinnamic acids and derivatives; Carboxylic acid derivatives; Sulfonyls; Carboxylic acid imides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dicarboximides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 463.056 481 8.021 731126664129382123 731117728957347582 4468 +1 C17H19NO5 [M + Na]+ C17H19NNaO5+ Amino acids and Peptides 0.766 Phenylpropanoids (C6-C3) 0.937 Cinnamic acid amides 0.900 Phenylpropanoids and polyketides 0.903 Cinnamic acids and derivatives 0.930 Cinnamic acids and derivatives 0.930 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid imides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dicarboximides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 340.116 481 8.022 731126666587244287 731117728999290626 4469 +1 C23H30N2O5 [M + H]+ C23H31N2O5+ Alkaloids 0.209 Lysine alkaloids 0.025 Piperidine alkaloids 0.075 Organoheterocyclic compounds 1.000 Benzodioxoles 0.900 Benzodioxoles 0.900 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 415.224 481 8.022 731126656067929761 731117729037039366 4470 +1 C14H17NO4 [M + H]+ C14H18NO4+ Alkaloids 0.839 Tyrosine alkaloids 0.265 Simple coumarins 0.051 Organoheterocyclic compounds 0.909 Benzodioxoles 0.777 Benzodioxoles 0.777 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Aryl ketones; Aryl alkyl ketones; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 264.123 481 8.023 731126669095438117 731117729116731150 4472 +1 C22H26O6 [M + H]+ C22H27O6+ Shikimates and Phenylpropanoids 0.987 Lignans 0.980 Dibenzocyclooctadienes lignans 0.814 Lignans, neolignans and related compounds 0.826 Dibenzocyclooctadiene lignans 0.669 Dibenzocyclooctadiene lignans 0.669 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Dibenzocyclooctadiene lignans; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 387.181 481 8.023 731126736380463519 731117729074788106 4471 +1 C33H47NO7 [M + H]+ C33H48NO7+ Alkaloids 0.291 Fatty amides 0.233 N-acyl amines 0.117 Lipids and lipid-like molecules 0.712 Fatty Acyls 0.682 Fatty amides 0.554 N-acyl amines 0.568 N-acyl amines 0.568 Organic compounds; Lipids and lipid-like molecules; Phenols; Catechols; Catecholamines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; Benzenediols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; N-acyldopamines; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 570.343 481 8.023 731126694689081308 731117729154479890 4473 +1 C34H41N5O12 [M + H]+ C34H42N5O12+ Amino acids and Peptides 0.138 Lignans 0.264 Isoquinoline alkaloids 0.074 Benzenoids 0.884 Phenol ethers 0.790 Anisoles 0.799 Anisoles 0.799 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Phenol ethers; Benzenoids; Amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 712.282 482 8.025 731126767464450724 731117730177890070 4474 +1 C20H21NO5 [M + H]+ C20H22NO5+ Amino acids and Peptides 0.974 Phenylpropanoids (C6-C3) 0.996 Cinnamic acid amides 0.998 Phenylpropanoids and polyketides 0.987 Cinnamic acids and derivatives 0.989 Hydroxycinnamic acids and derivatives 0.892 Hydroxycinnamic acids and derivatives 0.892 Organic compounds; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 356.150 482 8.027 731126636077876708 731117730257581854 4476 +1 C12H14O4 [M + H]+ C12H15O4+ Polyketides 0.406 Phenylpropanoids (C6-C3) 0.489 Cinnamic acids and derivatives 0.226 Benzenoids 0.993 Phenol ethers 0.983 Anisoles 0.980 Anisoles 0.980 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 223.097 482 8.027 731126629400544639 731117730299524898 4477 +1 C16H21NO5 [M + H]+ C16H22NO5+ Alkaloids 0.212 Phenylpropanoids (C6-C3) 0.743 Cinnamic acid amides 0.442 Benzenoids 0.997 Phenol ethers 0.994 Anisoles 0.988 Anisoles 0.988 Organic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Fatty Acyls; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 308.150 482 8.027 731126696417134579 731117730337273638 4478 +1 C13H14O3 [M + H]+ C13H15O3+ Shikimates and Phenylpropanoids 0.687 Phenylpropanoids (C6-C3) 0.395 Cinnamic acids and derivatives 0.377 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.695 Alkyl aryl ethers 0.639 Alkyl aryl ethers 0.639 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organooxygen compounds; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 219.102 482 8.028 731126634689562047 731117730375022378 4479 +1 C22H28N2O5 [M + H]+ C22H29N2O5+ Amino acids and Peptides 0.810 Phenylpropanoids (C6-C3) 0.938 Cinnamic acid amides 0.964 Phenylpropanoids and polyketides 0.974 Cinnamic acids and derivatives 0.979 Hydroxycinnamic acids and derivatives 0.622 Hydroxycinnamic acids and derivatives 0.622 Organic compounds; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 401.208 482 8.028 731126637160007162 731117730450519858 4481 +1 C16H21NO5 [M + Na]+ C16H21NNaO5+ Alkaloids 0.943 Ornithine alkaloids 0.789 Tropane alkaloids 0.460 Benzenoids 0.737 Benzene and substituted derivatives 0.727 Benzene and substituted derivatives 0.727 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 330.132 482 8.029 731126635801052633 731117730484074294 4482 +1 C18H28N2O5 [M + H]+ C18H29N2O5+ Alkaloids 0.173 Ornithine alkaloids 0.037 Simple coumarins 0.027 Organic acids and derivatives 0.894 Carboxylic acids and derivatives 0.836 Amino acids, peptides, and analogues 0.560 Amino acids and derivatives 0.560 Amino acids and derivatives 0.560 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; 1,2-aminoalcohols; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Alkanolamines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 353.208 482 8.030 731126727115245872 731117730521823034 4483 +1 C18H15NO5 [M + H]+ C18H16NO5+ Amino acids and Peptides 0.467 Phenylpropanoids (C6-C3) 0.762 Cinnamic acid amides 0.895 Phenylpropanoids and polyketides 0.911 Cinnamic acids and derivatives 0.968 Cinnamic acid amides 0.971 N-cinnamoylanthranilic acids 0.594 N-cinnamoylanthranilic acids 0.594 Organic compounds; Styrenes; Phenols; Catechols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Anilides; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Benzenediols; Hydroxycinnamic acids and derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; N-arylamides; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; N-cinnamoylanthranilic acids; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 326.103 482 8.032 731126658680981181 731117730563766078 4484 +1 C33H45NO7 [M + H]+ C33H46NO7+ Alkaloids 0.809 Tyrosine alkaloids 0.474 Phenylethylamines 0.092 Organic acids and derivatives 0.979 Carboxylic acids and derivatives 0.959 Amino acids, peptides, and analogues 0.504 Amino acids and derivatives 0.506 Alpha amino acids and derivatives 0.671 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Phenols; Catechols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Benzenediols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 568.328 482 8.032 731126659121383113 731117730601514818 4485 +1 C14H17NO2 [M + H]+ C14H18NO2+ Alkaloids 0.335 Phenylpropanoids (C6-C3) 0.922 Cinnamic acid amides 0.576 Phenylpropanoids and polyketides 0.983 Cinnamic acids and derivatives 0.985 Cinnamic acids and derivatives 0.985 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; N-acylpyrrolidines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 232.134 482 8.036 731126635046077898 731117730639263558 4486 +1 C29H34N2O8 [M + H]+ C29H35N2O8+ Shikimates and Phenylpropanoids 0.749 Coumarins 0.572 Simple coumarins 0.105 Organic acids and derivatives 0.980 Carboxylic acids and derivatives 0.911 Amino acids, peptides, and analogues 0.772 Amino acids and derivatives 0.766 Alpha amino acids and derivatives 0.727 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Lactones; Alpha amino acids and derivatives; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Coumarins and derivatives; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Pyranones and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 539.240 482 8.037 731126703052523596 731117730681206602 4487 +1 C32H38N2O11 [M + H]+ C32H39N2O11+ Amino acids and Peptides 0.540 Aromatic polyketides 0.321 Depsides and depsidones 0.237 Organic acids and derivatives 0.992 Carboxylic acids and derivatives 0.972 Amino acids, peptides, and analogues 0.863 Amino acids and derivatives 0.861 N-acyl-alpha amino acids and derivatives 0.612 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ketones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Amines; Methyl esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Valine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 627.256 482 8.038 731127803520461058 731117730718955342 4488 +1 C20H21NO6 [M + H]+ C20H22NO6+ Amino acids and Peptides 0.572 Phenylpropanoids (C6-C3) 0.828 Cinnamic acid amides 0.887 Phenylpropanoids and polyketides 0.894 Cinnamic acids and derivatives 0.958 Hydroxycinnamic acids and derivatives 0.736 Hydroxycinnamic acids and derivatives 0.736 Organic compounds; Organoheterocyclic compounds; Styrenes; Phenols; Catechols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 372.145 482 8.039 731126655099045526 731117730765092690 4489 +1 C24H39N3O16 [M + Na]+ C24H39N3NaO16+ Carbohydrates 0.983 Aminosugars and aminoglycosides 0.854 Aminoglycosides 0.431 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.987 Amino acids, peptides, and analogues 0.841 Amino acids and derivatives 0.839 Alpha amino acids 0.656 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Sugar acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Monoalkylamines; Hydroxy acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Carboxylic acids; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Oxanes; Glycosyl compounds; Alpha amino acids; Amines; Primary amines; Aminosaccharides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 648.222 482 8.040 731126915481439689 731117730802841430 4490 +1 C17H27N [M + H]+ C17H28N+ Terpenoids 0.689 Sesquiterpenoids 0.480 Piperidine alkaloids 0.101 Lipids and lipid-like molecules 0.657 Prenol lipids 0.664 Prenol lipids 0.664 Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Organonitrogen compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic nitrogen compounds; Chemical entities 246.222 482 8.041 731126916228025812 731117730848978778 4491 +1 C15H19NO2 [M + H]+ C15H20NO2+ Alkaloids 0.794 Lysine alkaloids 0.671 Piperidine alkaloids 0.753 Phenylpropanoids and polyketides 0.484 Cinnamic acids and derivatives 0.632 Cinnamic acids and derivatives 0.632 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 246.149 483 8.048 731126637503940102 731117730890921822 4492 +1 C16H12O6 [M + H]+ C16H13O6+ Shikimates and Phenylpropanoids 0.999 Flavonoids 0.909 Flavonols 0.847 Phenylpropanoids and polyketides 0.987 Flavonoids 0.901 O-methylated flavonoids 0.858 3-O-methylated flavonoids 0.572 3-O-methylated flavonoids 0.572 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Phenols; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonols; Flavones; Benzene and substituted derivatives; Phenol ethers; Benzenoids; O-methylated flavonoids; 3-O-methylated flavonoids; 3-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; 3-methoxychromones; Chemical entities 301.071 483 8.049 731126639986968102 731117730928670562 4493 +2 C22H37N7O13 [M + K]+ C22H37KN7O13+ Carbohydrates 0.996 Aminosugars and aminoglycosides 0.874 Aminoglycosides 0.886 Organic oxygen compounds 0.999 Organooxygen compounds 0.993 Carbohydrates and carbohydrate conjugates 0.931 Aminosaccharides 0.619 Aminocyclitol glycosides 0.688 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Organonitrogen compounds; Aminoglycosides; Primary alcohols; Organooxygen compounds; Monoalkylamines; Monosaccharides; Acetals; Secondary alcohols; Aminocyclitol glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; Glycosylamines; O-glycosyl compounds; Polyols; Amines; Primary amines; Aminosaccharides; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 646.207 483 8.049 731127006044852490 731117730966419302 4494 +1 C8H13BN2O4 [M + H]+ C8H14BN2O4+ Amino acids and Peptides 0.995 Small peptides 0.985 Aminoacids 0.953 Organic acids and derivatives 0.936 Carboxylic acids and derivatives 0.705 Amino acids, peptides, and analogues 0.741 Amino acids and derivatives 0.738 Alpha amino acids 0.705 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Boronic acids; Organometallic compounds; Monoalkylamines; Boronic acid derivatives; Carboxylic acids; Organometalloid compounds; Carbonyl compounds; Alpha amino acids; Amines; Primary amines; Organoboron compounds; Organic salts; Fatty Acyls; Organic oxides; Organic metalloid salts; Organic metal salts; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Alkylboranes; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 212.107 483 8.057 731126642633573948 731117731004168042 4495 +4 C12H18N2O6S [M + H]+ C12H19N2O6S+ Amino acids and Peptides 0.896 β-lactams 0.598 Aminoacids 0.215 Organic acids and derivatives 0.970 Carboxylic acids and derivatives 0.870 Amino acids, peptides, and analogues 0.709 Amino acids and derivatives 0.708 Alpha amino acids and derivatives 0.671 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 319.095 484 8.064 731126663949027043 731117731041916782 4496 +2 C15H13ClFN3O3 [M + Na]+ C15H13ClFN3NaO3+ Alkaloids 0.593 Anthranilic acid alkaloids 0.255 Benzodiazepine alkaloids 0.648 Organic acids and derivatives 0.980 Carboxylic acids and derivatives 0.973 Amino acids, peptides, and analogues 0.781 Amino acids and derivatives 0.780 Alpha amino acids and derivatives 0.783 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Halobenzenes; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Benzodiazepines; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Aryl chlorides; Aryl fluorides; Carboxylic acid derivatives; Chlorobenzenes; Fluorobenzenes; Organochlorides; Organofluorides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic oxides; 1,4-benzodiazepines; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 360.053 484 8.064 731126670768965430 731117731117414262 4498 +2 C17H19ClO5 [M + K]+ C17H19ClKO5+ Polyketides 0.578 Chromanes 0.267 Griseofulvins 0.145 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.658 Alkyl aryl ethers 0.616 Alkyl aryl ethers 0.616 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organooxygen compounds; Aryl chlorides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Organochlorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 377.056 484 8.064 731126698975660050 731117731155163002 4499 +1 C16H12ClN3O5 [M + H]+ C16H13ClN3O5+ Alkaloids 0.327 Anthranilic acid alkaloids 0.225 Quinazoline alkaloids 0.107 Organohalogen compounds 0.999 Aryl halides 0.989 Aryl chlorides 0.988 Aryl chlorides 0.988 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Aryl chlorides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Organochlorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 362.054 484 8.064 731126714293258397 731117731079665522 4497 +1 C16H20ClNO5 [M + H]+ C16H21ClNO5+ Polyketides 0.851 Chromanes 0.452 Azaphilones 0.504 Benzenoids 0.781 Phenol ethers 0.517 Phenol ethers 0.517 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Organochlorides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 342.111 484 8.066 731126718177183934 731117731197106046 4500 +1 C17H18Cl2O7 [M + H]+ C17H19Cl2O7+ Polyketides 0.959 Aromatic polyketides 0.863 Depsides and depsidones 0.739 Benzenoids 0.965 Phenol ethers 0.543 Phenol ethers 0.543 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Lactones; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Aryl chlorides; Carboxylic acid derivatives; Chlorobenzenes; Carboxylic acid esters; Organochlorides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 405.051 484 8.068 731126991398342747 731117731234854786 4501 +2 C19H25FN2O4 [M + Na]+ C19H25FN2NaO4+ Alkaloids 0.429 Ornithine alkaloids 0.217 Tropane alkaloids 0.013 Benzenoids 0.997 Phenol ethers 0.810 Anisoles 0.723 Anisoles 0.723 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Organofluorides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aryl halides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 387.169 484 8.068 731126672459269965 731117731318740874 4503 +1 C14H15NO3 [M + Na]+ C14H15NNaO3+ Amino acids and Peptides 0.450 Phenylpropanoids (C6-C3) 0.556 Cinnamic acid amides 0.380 Benzenoids 0.989 Benzene and substituted derivatives 0.731 Benzene and substituted derivatives 0.731 Organic compounds; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 268.095 484 8.068 731126699583834151 731117731272603526 4502 +3 C24H20N2O4 [M + K]+ C24H20KN2O4+ Amino acids and Peptides 0.366 Tetramate alkaloids 0.149 Cyclopiazonic acid-tpye tetramate alkaloids 0.142 Benzenoids 0.990 Benzenoids 0.990 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 439.105 484 8.068 731126756462791218 731117731356489614 4504 +1 C14H15NO3 [M + H]+ C14H16NO3+ Alkaloids 0.765 Phenylpropanoids (C6-C3) 0.339 Piperidine alkaloids 0.518 Phenylpropanoids and polyketides 0.600 Cinnamic acids and derivatives 0.718 Cinnamic acids and derivatives 0.718 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 246.113 484 8.069 731126698350708745 731117731398432658 4505 +1 C13H15NO2 [M + H]+ C13H16NO2+ Amino acids and Peptides 0.651 Phenylpropanoids (C6-C3) 0.968 Cinnamic acid amides 0.885 Phenylpropanoids and polyketides 0.997 Cinnamic acids and derivatives 0.998 Cinnamic acid amides 0.548 Cinnamic acid amides 0.548 Organic compounds; Organoheterocyclic compounds; Styrenes; Oxazinanes; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Morpholines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Dialkyl ethers; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 218.118 484 8.071 731126660463560404 731117731587176358 4510 +1 C18H23NO5 [M + Na]+ C18H23NNaO5+ Amino acids and Peptides 0.700 Phenylpropanoids (C6-C3) 0.950 Cinnamic acid amides 0.955 Phenylpropanoids and polyketides 0.935 Cinnamic acids and derivatives 0.929 Cinnamic acid amides 0.618 Cinnamic acid amides 0.618 Organic compounds; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 356.147 484 8.071 731126723168405751 731117731624925098 4511 +3 C27H35N3O14 [M + K]+ C27H35KN3O14+ Shikimates and Phenylpropanoids 0.466 Amino acid glycosides 0.354 Cyanogenic glycosides 0.451 Phenylpropanoids and polyketides 0.784 Cinnamic acids and derivatives 0.778 Hydroxycinnamic acids and derivatives 0.604 Coumaric acids and derivatives 0.543 Coumaric acids and derivatives 0.543 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alcohols and polyols; Phenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Cinnamic acid esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 664.172 484 8.071 731126993201893494 731117731666868142 4512 +1 C16H19NO5 [M + H]+ C16H20NO5+ Alkaloids 0.930 Lysine alkaloids 0.876 Piperidine alkaloids 0.808 Organoheterocyclic compounds 0.997 Piperidines 0.970 N-acylpiperidines 0.961 N-acylpiperidines 0.961 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 306.134 484 8.071 731126671867873088 731117731742365622 4514 +1 C17H13NO4 [M + H]+ C17H14NO4+ Alkaloids 0.997 Tyrosine alkaloids 0.736 Aporphine alkaloids 0.365 Alkaloids and derivatives 0.260 Aristolactams 0.611 Aristolactams 0.611 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Lactams; Indoles and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Isoindoles and derivatives; Isoindolones; Phenol ethers; Benzenoids; Isoindolines; Aristolactams; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 296.093 484 8.073 731126999241691344 731117731817863102 4516 +1 C18H23NO5 [M + H]+ C18H24NO5+ Alkaloids 0.757 Phenylpropanoids (C6-C3) 0.870 Cinnamic acid amides 0.754 Phenylpropanoids and polyketides 0.968 Cinnamic acids and derivatives 0.980 Cinnamic acid esters 0.658 Cinnamic acid esters 0.658 Organic compounds; Lipids and lipid-like molecules; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 334.166 484 8.074 731126673235216215 731117731855611842 4517 +1 C28H27NO7 [M + H]+ C28H28NO7+ Alkaloids 0.918 Lignans 0.263 Piperidine alkaloids 0.083 Organoheterocyclic compounds 0.992 Pyrrolidines 0.436 Phenylpyrrolidines 0.502 Phenylpyrrolidines 0.502 Organic compounds; Organoheterocyclic compounds; Pyrroles; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenylpyrrolidines; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 490.187 484 8.074 731127001682776294 731117731897554886 4518 +1 C15H17NO3 [M + Na]+ C15H17NNaO3+ Amino acids and Peptides 0.667 Phenylpropanoids (C6-C3) 0.469 Cinnamic acid amides 0.398 Benzenoids 0.970 Benzene and substituted derivatives 0.894 Benzene and substituted derivatives 0.894 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 282.111 484 8.074 731126675105875822 731117731935303626 4519 +1 C19H19NO5 [M + H]+ C19H20NO5+ Amino acids and Peptides 0.942 Phenylpropanoids (C6-C3) 0.983 Cinnamic acid amides 0.996 Phenylpropanoids and polyketides 0.957 Cinnamic acids and derivatives 0.968 Hydroxycinnamic acids and derivatives 0.776 Hydroxycinnamic acids and derivatives 0.776 Organic compounds; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 342.134 484 8.075 731126674241849186 731117731977246670 4520 +1 C31H31N3O4 [M + H]+ C31H32N3O4+ Amino acids and Peptides 0.321 Small peptides 0.219 Dipeptides 0.112 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.997 Amino acids, peptides, and analogues 0.836 Amino acids and derivatives 0.829 Phenylalanine and derivatives 0.621 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Benzamides; Hippuric acids and derivatives; Phenethylamines; Amphetamines and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Fatty Acyls; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 510.239 485 8.077 731126768592718511 731117732014995410 4521 +1 C15H17NO3 [M + H]+ C15H18NO3+ Amino acids and Peptides 0.834 Phenylpropanoids (C6-C3) 0.953 Cinnamic acid amides 0.726 Phenylpropanoids and polyketides 0.999 Cinnamic acids and derivatives 0.998 Cinnamic acids and derivatives 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 260.128 485 8.077 731126769028926149 731117732056938454 4522 +1 C37H38N4O6 [M + Na]+ C37H38N4NaO6+ Alkaloids 0.243 Nucleosides 0.315 Pyrimidine nucleosides 0.096 Benzenoids 0.989 Benzene and substituted derivatives 0.968 Benzoic acids and derivatives 0.715 Benzoic acids and derivatives 0.715 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Diazines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 657.271 485 8.077 731126741124221409 731117732094687194 4523 +1 C34H40N4O7 [M + K]+ C34H40KN4O7+ Alkaloids 0.307 Nicotinic acid alkaloids 0.149 Pyridine alkaloids 0.149 Benzenoids 0.995 Benzene and substituted derivatives 0.991 Benzoic acids and derivatives 0.812 Benzamides 0.654 Benzamides 0.654 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Benzamides; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 655.256 485 8.081 731126755812674074 731117732136630238 4524 +1 C18H16O4 [M + H]+ C18H17O4+ Shikimates and Phenylpropanoids 0.994 Isoflavonoids 0.803 Pterocarpan 0.922 Phenylpropanoids and polyketides 0.579 Isoflavonoids 0.696 Isoflavans 0.704 Isoflavanols 0.827 Isoflavanols 0.827 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Phenols; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Isoflavans; Isoflavanols; Benzenoids; Isoflavonoids; 1-benzopyrans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 297.113 485 8.082 731126694512920529 731117732178573282 4525 +1 C14H15NO2 [M + H]+ C14H16NO2+ Alkaloids 0.837 Lysine alkaloids 0.869 Piperidine alkaloids 0.844 Benzenoids 0.986 Phenols 0.603 1-hydroxy-2-unsubstituted benzenoids 0.658 1-hydroxy-2-unsubstituted benzenoids 0.658 Organic compounds; Organoheterocyclic compounds; Phenols; Piperidines; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 230.118 485 8.083 731126771117689549 731117732216322022 4526 +1 C31H36N2O7 [M + Na]+ C31H36N2NaO7+ Alkaloids 0.592 Tyrosine alkaloids 0.279 Cytochalasan alkaloids 0.068 Benzenoids 0.975 Phenol ethers 0.504 Phenol ethers 0.504 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 571.242 485 8.083 731126994468573324 731117732266653674 4527 +1 C29H32N2O5 [M + H]+ C29H33N2O5+ Shikimates and Phenylpropanoids 0.739 Phenylpropanoids (C6-C3) 0.244 Cinnamic acid amides 0.249 Organic acids and derivatives 0.991 Carboxylic acids and derivatives 0.978 Amino acids, peptides, and analogues 0.581 Amino acids and derivatives 0.582 Amino acids and derivatives 0.582 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Styrenes; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 489.239 485 8.085 731126682081003394 731117732304402414 4528 +1 C31H36N2O7 [M + H]+ C31H37N2O7+ Amino acids and Peptides 0.658 Phenylpropanoids (C6-C3) 0.451 Cinnamic acid amides 0.330 Organic acids and derivatives 0.996 Carboxylic acids and derivatives 0.992 Amino acids, peptides, and analogues 0.740 Amino acids and derivatives 0.740 Amino acids and derivatives 0.740 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Styrenes; Coumaric acids and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Amino acids and derivatives; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 549.260 485 8.086 731126683075053453 731117732342151154 4529 +1 C13H13NO [M + H]+ C13H14NO+ Amino acids and Peptides 0.768 Phenylpropanoids (C6-C3) 0.990 Cinnamic acid amides 0.980 Phenylpropanoids and polyketides 0.954 Cinnamic acids and derivatives 0.916 Cinnamic acid amides 0.571 Cinnamic acid amides 0.571 Organic compounds; Organoheterocyclic compounds; Styrenes; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 200.107 485 8.086 731126696253556712 731117732384094198 4530 +1 C29H34N6O6 [M + Na]+ C29H34N6NaO6+ Amino acids and Peptides 0.235 Coumarins 0.523 Simple coumarins 0.264 Organic acids and derivatives 0.965 Carboxylic acids and derivatives 0.914 Amino acids, peptides, and analogues 0.765 Amino acids and derivatives 0.755 Alpha amino acid amides 0.537 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 585.245 485 8.088 731127091830952716 731117732426037242 4531 +1 C16H19NO4 [M + Na]+ C16H19NNaO4+ Alkaloids 0.347 Ornithine alkaloids 0.268 Pyrrolidine alkaloids 0.318 Benzenoids 0.968 Phenol ethers 0.576 Phenol ethers 0.576 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Monocarboxylic acids and derivatives; Carbonyl compounds; Phenol ethers; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 312.121 486 8.092 731126700309448758 731117732463785982 4532 +1 C16H19NO4 [M + H]+ C16H20NO4+ Alkaloids 0.377 Phenylpropanoids (C6-C3) 0.815 Cinnamic acid amides 0.516 Phenylpropanoids and polyketides 0.971 Cinnamic acids and derivatives 0.977 Cinnamic acid esters 0.641 Cinnamic acid esters 0.641 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; N-acylpyrrolidines; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 290.139 486 8.094 731127006594306324 731117732501534722 4533 +1 C12H23N2O4S [M + H]+ C12H24N2O4S+ Amino acids and Peptides 0.691 Small peptides 0.334 Dipeptides 0.096 Organic acids and derivatives 0.987 Carboxylic acids and derivatives 0.956 Carboxylic acid derivatives 0.710 Carboxylic acid amides 0.613 Carboxylic acid amides 0.613 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 292.145 486 8.095 731127008733401386 731117732577032202 4535 +1 C17H21NO4S [M + H]+ C17H22NO4S+ Alkaloids 0.972 Lysine alkaloids 0.966 Piperidine alkaloids 0.905 Organoheterocyclic compounds 0.997 Benzodioxoles 0.995 Benzodioxoles 0.995 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Sulfonyls; Organosulfonamides; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 336.127 486 8.101 731126715861928104 731117732694472726 4538 +1 C15H15F2N5O2 [M + Na]+ C15H15F2N5NaO2+ Alkaloids 0.572 Small peptides 0.094 Tropane alkaloids 0.013 Organic acids and derivatives 0.827 Carboxylic acids and derivatives 0.755 Carboxylic acid derivatives 0.682 Carboxylic acid amides 0.621 2-heteroaryl carboxamides 0.608 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Organofluorides; Secondary carboxylic acid amides; Benzene and substituted derivatives; Benzenoids; Amines; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; 2-heteroaryl carboxamides; Chemical entities 358.108 486 8.101 731126730512632157 731117732728027162 4539 +1 C14H19NO2 [M + H]+ C14H20NO2+ Alkaloids 0.913 Ornithine alkaloids 0.366 Pyrrolidine alkaloids 0.645 Benzenoids 1.000 Benzene and substituted derivatives 0.995 Phenylpropanes 0.564 Phenylpropanes 0.564 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Phenylpropanes; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 234.149 486 8.103 731126699122460700 731117732769970206 4540 +1 C18H19NO3 [M + H]+ C18H20NO3+ Amino acids and Peptides 0.931 Phenylpropanoids (C6-C3) 0.997 Cinnamic acid amides 1.000 Phenylpropanoids and polyketides 0.990 Cinnamic acids and derivatives 0.986 Hydroxycinnamic acids and derivatives 0.526 Hydroxycinnamic acids and derivatives 0.526 Organic compounds; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 298.145 486 8.107 731126701873924161 731117732845467686 4542 +1 C29H29NO5 [M + H]+ C29H30NO5+ Alkaloids 0.868 Tyrosine alkaloids 0.962 Isoquinoline alkaloids 0.474 Phenylpropanoids and polyketides 0.889 Cinnamic acids and derivatives 0.881 Hydroxycinnamic acids and derivatives 0.522 Hydroxycinnamic acids and derivatives 0.522 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Cinnamic acids and derivatives; Quaternary ammonium salts; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tetrahydroisoquinolines; Cinnamic acid esters; Organic cations; Organic salts; Aralkylamines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 472.213 487 8.109 731126713932548242 731117732883216426 4543 +1 C17H17NO2 [M + H]+ C17H18NO2+ Amino acids and Peptides 0.951 Phenylpropanoids (C6-C3) 0.997 Cinnamic acid amides 1.000 Phenylpropanoids and polyketides 0.959 Cinnamic acids and derivatives 0.960 Cinnamic acid amides 0.983 Cinnamic acid amides 0.983 Organic compounds; Styrenes; Alkyl aryl ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 268.134 487 8.112 731126724128901389 731117732925159470 4544 +1 C29H30N2O7 [M + H]+ C29H31N2O7+ Shikimates and Phenylpropanoids 0.475 Coumarins 0.260 Simple coumarins 0.115 Organic acids and derivatives 0.992 Carboxylic acids and derivatives 0.973 Amino acids, peptides, and analogues 0.707 Amino acids and derivatives 0.705 N-acyl-alpha amino acids and derivatives 0.508 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Benzopyrans; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzofurans; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Benzene and substituted derivatives; Phenol ethers; Benzenoids; N-acylpyrrolidines; 1-benzopyrans; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Proline and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 519.213 487 8.113 731126738053990859 731117732962908210 4545 +1 C19H21NO4 [M + H]+ C19H22NO4+ Amino acids and Peptides 0.972 Phenylpropanoids (C6-C3) 0.998 Cinnamic acid amides 0.999 Phenylpropanoids and polyketides 0.994 Cinnamic acids and derivatives 0.993 Hydroxycinnamic acids and derivatives 0.923 Hydroxycinnamic acids and derivatives 0.923 Organic compounds; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 328.155 487 8.113 731126729183037767 731117733000656950 4546 +1 C33H33N3O6 [M + H]+ C33H34N3O6+ Amino acids and Peptides 0.144 Small peptides 0.084 Dipeptides 0.047 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.992 Amino acids, peptides, and analogues 0.660 Amino acids and derivatives 0.651 Phenylalanine and derivatives 0.776 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Benzamides; Hippuric acids and derivatives; Phenethylamines; Amphetamines and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Fatty Acyls; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 568.245 487 8.120 731126703304181847 731117733042599994 4547 +1 C23H33NO3 [M + H]+ C23H34NO3+ Alkaloids 0.655 Meroterpenoids 0.630 Isoquinoline alkaloids 0.126 Organoheterocyclic compounds 0.996 Coumarans 0.756 Coumarans 0.756 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Phenols; Ethers; Organonitrogen compounds; Organooxygen compounds; Cyclic alcohols and derivatives; Benzenoids; Amines; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Coumarans; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 372.254 487 8.121 731126706810620002 731117733080348734 4548 +1 C15H19NO3 [M - H2O + H]+ C15H18NO2+ Alkaloids 0.806 Lysine alkaloids 0.496 Piperidine alkaloids 0.785 Organoheterocyclic compounds 0.942 Piperidines 0.892 N-acylpiperidines 0.863 N-acylpiperidines 0.863 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 244.134 488 8.126 731126757200988743 731117733118097474 4549 +1 C19H26N2O3 [M + H]+ C19H27N2O3+ Alkaloids 0.926 Tyrosine alkaloids 0.858 Phenylethylamines 0.052 Organic acids and derivatives 0.967 Carboxylic acids and derivatives 0.971 Amino acids, peptides, and analogues 0.661 Amino acids and derivatives 0.663 Amino acids and derivatives 0.663 Organic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Benzamides; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 331.202 488 8.126 731126708723222637 731117733155846214 4550 +1 C29H35N3O8 [M + Na]+ C29H35N3NaO8+ Alkaloids 0.586 Tryptophan alkaloids 0.381 Carboline alkaloids 0.134 Benzenoids 0.906 Benzene and substituted derivatives 0.729 Benzene and substituted derivatives 0.729 Organic compounds; Organoheterocyclic compounds; Pyrroles; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Substituted pyrroles; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 576.230 488 8.127 731126776289266436 731117733197789258 4551 +1 C29H34N2O8 [M + H]+ C29H35N2O8+ Amino acids and Peptides 0.527 Coumarins 0.313 Simple coumarins 0.117 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.995 Amino acids, peptides, and analogues 0.899 Amino acids and derivatives 0.894 N-acyl-alpha amino acids and derivatives 0.619 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Lactones; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Anilides; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Phenol ethers; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Valine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 539.239 488 8.128 731126716340078772 731117733235537998 4552 +1 C13H13NO2 [M + H]+ C13H14NO2+ Alkaloids 0.897 Lysine alkaloids 0.425 Piperidine alkaloids 0.248 Organoheterocyclic compounds 0.966 Piperidines 0.357 Piperidinones 0.771 Piperidinediones 0.792 Piperidinediones 0.792 Organic compounds; Organoheterocyclic compounds; Lactams; Delta lactams; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Pyrrolidones; Piperidinones; Piperidinediones; N-unsubstituted carboxylic acid imides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Pyrrolidine-2-ones; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 216.102 488 8.128 731126739228395990 731117733277481042 4553 +1 C15H19NO3 [M + Na]+ C15H19NNaO3+ Alkaloids 0.524 Small peptides 0.626 Aminoacids 0.288 Organic acids and derivatives 0.979 Carboxylic acids and derivatives 0.970 Amino acids, peptides, and analogues 0.740 Amino acids and derivatives 0.740 Amino acids and derivatives 0.740 Organic compounds; Amino acids, peptides, and analogues; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Piperidinecarboxylic acids; Benzenoids; Amines; Aralkylamines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 284.126 488 8.129 731126718525311189 731117733315229782 4554 +1 C17H19NO3 [M + H]+ C17H20NO3+ Alkaloids 0.818 Tyrosine alkaloids 0.935 Amarylidaceae alkaloids 0.128 Benzenoids 1.000 Benzene and substituted derivatives 0.999 Methoxybenzenes 0.987 Dimethoxybenzenes 0.948 Dimethoxybenzenes 0.948 Organic compounds; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Benzamides; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 286.144 488 8.129 731126729954789714 731117733352978522 4555 +3 C15H21F2NS [M + Na]+ C15H21F2NNaS+ Alkaloids 0.912 Ornithine alkaloids 0.089 Phenylalanine-derived alkaloids 0.628 Benzenoids 0.980 Thiophenol ethers 0.587 Thiophenol ethers 0.587 Organic compounds; Organosulfur compounds; Halobenzenes; Organohalogen compounds; Organonitrogen compounds; Aryl fluorides; Fluorobenzenes; Thioethers; Organofluorides; Dialkylamines; Benzene and substituted derivatives; Thiophenol ethers; Benzenoids; Amines; Secondary amines; Aryl halides; Alkyl halides; Sulfenyl compounds; Dialkylthioethers; Alkylarylthioethers; Aralkylamines; Hydrocarbon derivatives; Organopnictogen compounds; Aryl thioethers; Organic nitrogen compounds; Chemical entities 308.126 488 8.130 731126759176505959 731117733390727262 4556 +2 C10H14N6O5 [M + H]+ C10H15N6O5+ Carbohydrates 0.995 Nucleosides 0.997 Purine nucleosides 0.993 Nucleosides, nucleotides, and analogues 0.952 Purine nucleosides 0.929 Purine nucleosides 0.929 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrimidines and pyrimidine derivatives; Imidazoles; Alcohols and polyols; Purines and purine derivatives; Organic acids and derivatives; Organonitrogen compounds; Primary alcohols; Nucleosides, nucleotides, and analogues; Organooxygen compounds; Azoles; Purine nucleosides; Aminopyrimidines and derivatives; Diazines; Pentoses; Monosaccharides; Secondary alcohols; Imidazopyrimidines; Glycosyl compounds; Glycosylamines; Substituted imidazoles; N-substituted imidazoles; Amines; Primary amines; Tetrahydrofurans; 6-aminopurines; Imidolactams; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 299.109 488 8.130 731126720408553697 731117733428476002 4557 +1 C25H35N5O7 [M + Na]+ C25H35N5NaO7+ Amino acids and Peptides 0.539 Oligopeptides 0.710 Linear peptides 0.183 Organic acids and derivatives 0.985 Carboxylic acids and derivatives 0.967 Amino acids, peptides, and analogues 0.940 Peptides 0.515 Peptides 0.515 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Guanidines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Phenol ethers; Benzenoids; Amines; Carboximidamides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Valine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 540.242 488 8.131 731126737802332608 731117733466224742 4558 +1 C17H13N3O5 [M + K]+ C17H13KN3O5+ Alkaloids 0.975 Anthranilic acid alkaloids 0.893 Benzodiazepine alkaloids 0.144 Organoheterocyclic compounds 0.998 Diazanaphthalenes 0.769 Benzodiazines 0.668 Benzodiazines 0.668 Organic compounds; Organoheterocyclic compounds; Lactams; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Diazines; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Diazanaphthalenes; Benzodiazines; Chemical entities 378.049 488 8.131 731126778436750102 731117733508167786 4559 +1 C14H16FN3O2 [M + Na]+ C14H16FN3NaO2+ Alkaloids 0.962 Lysine alkaloids 0.193 Piperidine alkaloids 0.088 Organoheterocyclic compounds 0.999 Benzodioxoles 0.987 Benzodioxoles 0.987 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organohalogen compounds; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Azoles; Aryl fluorides; Fluorobenzenes; Organofluorides; Acetals; Benzenoids; Amines; Aryl halides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 300.111 488 8.132 731126722581203180 731117733545916526 4560 +1 C16H23NO3 [M + H]+ C16H24NO3+ Alkaloids 0.992 Pseudoalkaloids (transamidation) 0.997 Capsaicins and Capsaicinoids 0.999 Lipids and lipid-like molecules 0.886 Fatty Acyls 0.887 Fatty amides 0.923 N-acyl amines 0.807 N-acyl amines 0.807 Organic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Fatty Acyls; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 278.176 488 8.133 731126730944645491 731117733629802614 4562 +1 C11H8O4 [M + H]+ C11H9O4+ Shikimates and Phenylpropanoids 0.868 Coumarins 0.862 Simple coumarins 0.689 Phenylpropanoids and polyketides 0.652 Coumarins and derivatives 0.611 Coumarins and derivatives 0.611 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Coumarins and derivatives; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Pyranones and derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 205.050 488 8.133 731126741870807532 731117733587859570 4561 +1 C15H17NO4 [M + Na]+ C15H17NNaO4+ Alkaloids 0.937 Lysine alkaloids 0.867 Piperidine alkaloids 0.741 Benzenoids 0.946 Phenol ethers 0.679 Anisoles 0.630 Anisoles 0.630 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 298.106 488 8.133 731126725500438809 731117733667551354 4563 +2 C15H17NO4 [M + K]+ C15H17KNO4+ Alkaloids 0.897 Tyrosine alkaloids 0.519 Phenylethylamines 0.056 Benzenoids 0.954 Phenol ethers 0.677 Anisoles 0.618 Anisoles 0.618 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 314.080 488 8.134 731126734161676682 731117733910820998 4566 +1 C15H18N2O6S [M + K]+ C15H18KN2O6S+ Amino acids and Peptides 0.320 Coumarins 0.306 Simple coumarins 0.202 Benzenoids 0.993 Benzene and substituted derivatives 0.829 Benzenesulfonamides 0.722 Benzenesulfonamides 0.722 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Benzenesulfonamides; Organic acids and derivatives; Carboxylic acids and derivatives; Organosulfonic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Sulfonyls; Organosulfonamides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aminosulfonyl compounds; Organic oxides; Hydrocarbon derivatives; Benzenesulfonyl compounds; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 393.051 488 8.134 731126737139632565 731117733873072258 4565 +2 C12H20N2O4 [M + Na]+ C12H20N2NaO4+ Amino acids and Peptides 0.741 Small peptides 0.373 Aminoacids 0.091 Organic acids and derivatives 0.992 Carboxylic acids and derivatives 0.977 Amino acids, peptides, and analogues 0.693 Amino acids and derivatives 0.691 Amino acids and derivatives 0.691 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 279.132 488 8.134 731126743389145592 731117733952764042 4567 +1 C13H15NO3 [M + H]+ C13H16NO3+ Alkaloids 0.995 Lysine alkaloids 0.991 Piperidine alkaloids 0.999 Organoheterocyclic compounds 1.000 Piperidines 0.979 N-acylpiperidines 0.988 N-benzoylpiperidines 0.833 N-benzoylpiperidines 0.833 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Benzene and substituted derivatives; Benzenoids; N-benzoylpiperidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 234.113 488 8.134 731126783818042189 731117733998901390 4568 +1 C15H17NO4 [M + H]+ C15H18NO4+ Shikimates and Phenylpropanoids 0.292 Coumarins 0.318 Simple coumarins 0.256 Benzenoids 0.956 Benzenoids 0.956 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 276.124 488 8.134 731126726569986341 731117734082787478 4570 +1 C21H28N2O5 [M + H]+ C21H29N2O5+ Amino acids and Peptides 0.932 Small peptides 0.888 Dipeptides 0.763 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.976 Amino acids and derivatives 0.974 N-acyl-alpha amino acids 0.615 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Benzoic acids and derivatives; Benzamides; Hippuric acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; N-acyl-alpha amino acids; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 389.208 488 8.136 731126735822621076 731117734166673566 4572 +1 C14H13NO3 [M + H]+ C14H14NO3+ Shikimates and Phenylpropanoids 0.708 Coumarins 0.834 Simple coumarins 0.885 Phenylpropanoids and polyketides 0.507 Coumarins and derivatives 0.623 Coumarins and derivatives 0.623 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Coumarins and derivatives; Pyrrolidines; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Pyranones and derivatives; Carboxylic acid derivatives; Carboxylic acid imides; Benzenoids; Dicarboximides; 1-benzopyrans; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 244.097 488 8.137 731126728595835196 731117734242171046 4574 +1 C17H17NO3 [M + H]+ C17H18NO3+ Amino acids and Peptides 0.805 Small peptides 0.907 Dipeptides 0.921 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.997 Amino acids and derivatives 0.997 Phenylalanine and derivatives 0.969 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Benzoic acids and derivatives; Benzamides; Hippuric acids and derivatives; Phenethylamines; Amphetamines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Fatty acid esters; Amino acids and derivatives; Alpha amino acid esters; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Methyl esters; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 284.129 488 8.138 731126731762534782 731117734317668526 4576 +1 C29H32N2O8 [M + H]+ C29H33N2O8+ Shikimates and Phenylpropanoids 0.267 Coumarins 0.119 Depsides and depsidones 0.217 Organic acids and derivatives 0.987 Carboxylic acids and derivatives 0.909 Amino acids, peptides, and analogues 0.677 Amino acids and derivatives 0.676 Proline and derivatives 0.567 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ketones; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Phenol ethers; Benzenoids; Amines; N-alkylpyrrolidines; Aryl ketones; Vinylogous acids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Proline and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 537.223 488 8.139 731126896804203849 731117734359611570 4577 +1 C19H21NO5 [M + Na]+ C19H21NNaO5+ Amino acids and Peptides 0.920 Small peptides 0.893 Dipeptides 0.810 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.993 Amino acids and derivatives 0.993 Phenylalanine and derivatives 0.659 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Benzoic acids and derivatives; Benzamides; Hippuric acids and derivatives; Phenethylamines; Amphetamines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Fatty acid esters; Amino acids and derivatives; Alpha amino acid esters; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Methyl esters; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 366.131 488 8.140 731126736980249003 731117734397360310 4578 +2 C13H18N4O2 [M + Na]+ C13H18N4NaO2+ Alkaloids 0.515 Small peptides 0.488 Dipeptides 0.238 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.988 Amino acids, peptides, and analogues 0.604 Amino acids and derivatives 0.601 Amino acids and derivatives 0.601 Organic compounds; Amino acids, peptides, and analogues; Benzoic acids and derivatives; Benzamides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 285.132 488 8.140 731126747159824912 731117734435109050 4579 +1 C20H18O7 [M + H]+ C20H19O7+ Shikimates and Phenylpropanoids 0.802 Aromatic polyketides 0.149 Depsides and depsidones 0.198 Benzenoids 0.999 Phenol ethers 0.950 Anisoles 0.948 Anisoles 0.948 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl ketones; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 371.114 488 8.141 731126768907291322 731117734472857790 4580 +3 C24H16Cl2O6 [M + H]+ C24H17Cl2O6+ Polyketides 0.917 Aromatic polyketides 0.740 Griseofulvins 0.755 Benzenoids 0.999 Phenol ethers 0.876 Anisoles 0.881 Anisoles 0.881 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organohalogen compounds; Organooxygen compounds; Aryl chlorides; Organochlorides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Aryl ketones; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 471.039 488 8.141 731126910469246366 731117734510606530 4581 +2 C18H18ClN5O2 [M + H3N + H]+ C18H22ClN6O2+ Alkaloids 0.511 Oligopeptides 0.105 Benzodiazepine alkaloids 0.087 Organohalogen compounds 0.999 Aryl halides 0.980 Aryl chlorides 0.979 Aryl chlorides 0.979 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Aryl chlorides; Carboxylic acid derivatives; Organochlorides; Benzene and substituted derivatives; Benzenoids; Amines; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 389.148 489 8.143 731126771943967454 731117734548355270 4582 +1 C15H19NO3 [M + H]+ C15H20NO3+ Alkaloids 0.414 Phenylpropanoids (C6-C3) 0.653 Cinnamic acid amides 0.401 Phenylpropanoids and polyketides 0.936 Cinnamic acids and derivatives 0.956 Cinnamic acids and derivatives 0.956 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; N-acylpyrrolidines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 262.144 489 8.143 731126744710351364 731117734586104010 4583 +1 C27H26O7 [M + H]+ C27H27O7+ Shikimates and Phenylpropanoids 0.998 Stilbenoids 0.944 Oligomeric stibenes 0.709 Lignans, neolignans and related compounds 0.613 Lignans, neolignans and related compounds 0.613 Organic compounds; Organoheterocyclic compounds; Phenols; Catechols; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzenediols; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 463.175 489 8.144 731126757830134352 731117734623852750 4584 +1 C20H25ClN6O2 [M + H]+ C20H26ClN6O2+ Alkaloids 0.478 Oligopeptides 0.078 Purine alkaloids 0.094 Organoheterocyclic compounds 0.997 Diazines 0.745 Pyrimidines and pyrimidine derivatives 0.639 Aminopyrimidines and derivatives 0.573 Aminopyrimidines and derivatives 0.573 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl chlorides; Aminopyrimidines and derivatives; Diazines; Organochlorides; Diazinanes; Benzenoids; Amines; Tertiary amines; Aryl halides; Imidolactams; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 417.180 489 8.145 731126913598197182 731117734665795794 4585 +1 C12H14O4 [M + H]+ C12H15O4+ Shikimates and Phenylpropanoids 0.650 Phenylpropanoids (C6-C3) 0.516 Simple coumarins 0.296 Benzenoids 0.991 Phenol ethers 0.965 Anisoles 0.960 Anisoles 0.960 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 223.097 489 8.145 731126918685887988 731117734703544534 4586 +1 C17H22ClNO6 [M + H]+ C17H23ClNO6+ Alkaloids 0.219 Coumarins 0.016 Phenylethylamines 0.007 Benzenoids 0.978 Phenol ethers 0.962 Anisoles 0.919 Anisoles 0.919 Organic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Carboxylic acid amides; Aryl chlorides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Organochlorides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Fatty Acyls; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 372.121 489 8.145 731126759151340124 731117734783236318 4588 +2 C18H18ClN5O2 [M + Na]+ C18H18ClN5NaO2+ Alkaloids 0.499 Tryptophan alkaloids 0.183 Carboline alkaloids 0.053 Organic acids and derivatives 0.820 Carboxylic acids and derivatives 0.770 Amino acids, peptides, and analogues 0.541 Amino acids and derivatives 0.542 Amino acids and derivatives 0.542 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyridines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Aryl chlorides; Carboxylic acid derivatives; Diazines; Organochlorides; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aryl halides; Imidolactams; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 394.104 489 8.145 731126762204793459 731117734741293274 4587 +1 C20H24N2O4 [M + H]+ C20H25N2O4+ Alkaloids 0.790 Lysine alkaloids 0.751 Piperidine alkaloids 0.818 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.998 Amino acids, peptides, and analogues 0.595 Amino acids and derivatives 0.588 Amino acids and derivatives 0.588 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Styrenes; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 357.182 489 8.147 731126773705575150 731117734820985058 4589 +1 C32H38N2O11 [M + H]+ C32H39N2O11+ Amino acids and Peptides 0.521 Aromatic polyketides 0.217 3-Spirotetramic acids 0.096 Organic acids and derivatives 0.991 Carboxylic acids and derivatives 0.964 Amino acids, peptides, and analogues 0.817 Amino acids and derivatives 0.817 Alpha amino acids and derivatives 0.587 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ketones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Acetals; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Methyl esters; Vinylogous acids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 627.255 489 8.150 731127044766667256 731117734862928102 4590 +1 C26H39NO6 [M + H]+ C26H40NO6+ Polyketides 0.609 Macrolides 0.942 Erythromycins 0.187 Phenylpropanoids and polyketides 0.413 Macrolides and analogues 0.708 Macrolides and analogues 0.708 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Alcohols and polyols; Macrolides and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 462.286 489 8.150 731126755967863334 731117734900676842 4591 +1 C16H21NO4 [M + Na]+ C16H21NNaO4+ Alkaloids 0.841 Phenylpropanoids (C6-C3) 0.373 Cinnamic acid amides 0.143 Organic acids and derivatives 0.974 Carboxylic acids and derivatives 0.973 Amino acids, peptides, and analogues 0.740 Amino acids and derivatives 0.739 Amino acids and derivatives 0.739 Organic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Methyl esters; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 314.137 489 8.151 731126763668605576 731117734934231278 4592 +1 C16H21NO4 [M + H]+ C16H22NO4+ Amino acids and Peptides 0.706 Phenylpropanoids (C6-C3) 0.959 Cinnamic acid amides 0.623 Phenylpropanoids and polyketides 0.977 Cinnamic acids and derivatives 0.981 Cinnamic acid esters 0.687 Cinnamic acid esters 0.687 Organic compounds; Lipids and lipid-like molecules; Styrenes; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; N-acylpyrrolidines; Methyl esters; Cinnamic acid esters; Fatty Acyls; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 292.155 489 8.156 731126756773169724 731117734971980018 4593 +2 C31H38N4O5 [M + K]+ C31H38KN4O5+ Alkaloids 0.948 Tryptophan alkaloids 0.802 Carboline alkaloids 0.225 Organic acids and derivatives 0.911 Carboxylic acids and derivatives 0.890 Amino acids, peptides, and analogues 0.755 Amino acids and derivatives 0.753 Amino acids and derivatives 0.753 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrroles; Alkyl aryl ethers; Indoles and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Indoles; Aralkylamines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; 3-alkylindoles; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 585.245 489 8.156 731126795893443439 731117735013923062 4594 +1 C29H30O7 [M + H]+ C29H31O7+ Shikimates and Phenylpropanoids 0.998 Lignans 0.872 Oligomeric stibenes 0.415 Lignans, neolignans and related compounds 0.689 Aryltetralin lignans 0.533 Aryltetralin lignans 0.533 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Catechols; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzenediols; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Benzenoids; Aryltetralin lignans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 491.207 490 8.159 731126843607846040 731117735051671802 4595 +1 C27H26O6 [M + H]+ C27H27O6+ Shikimates and Phenylpropanoids 0.999 Lignans 0.754 Pterocarpan 0.151 Organoheterocyclic compounds 0.866 Coumarans 0.530 Coumarans 0.530 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Catechols; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzenediols; Benzene and substituted derivatives; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Coumarans; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 447.181 490 8.170 731126919260507647 731117735093614846 4596 +1 C19H19NO5 [M + H]+ C19H20NO5+ Amino acids and Peptides 0.701 Phenylpropanoids (C6-C3) 0.958 Cinnamic acid amides 0.995 Phenylpropanoids and polyketides 0.901 Cinnamic acids and derivatives 0.906 Hydroxycinnamic acids and derivatives 0.597 Hydroxycinnamic acids and derivatives 0.597 Organic compounds; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 342.134 490 8.173 731126763354032765 731117735131363586 4597 +1 C16H23NO4 [M + Na]+ C16H23NNaO4+ Alkaloids 0.960 Lysine alkaloids 0.924 Piperidine alkaloids 0.945 Organoheterocyclic compounds 0.978 Benzodioxoles 0.975 Benzodioxoles 0.975 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 316.153 490 8.174 731126766092913299 731117735169112326 4598 +1 C16H23NO4 [M + H]+ C16H24NO4+ Alkaloids 0.356 Lysine alkaloids 0.123 Piperidine alkaloids 0.306 Lipids and lipid-like molecules 0.664 Fatty Acyls 0.703 Fatty amides 0.615 N-acyl amines 0.517 N-acyl amines 0.517 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 294.171 490 8.174 731126920128728587 731117735211055370 4599 +1 C21H23FN2O5 [M + Na]+ C21H23FN2NaO5+ Amino acids and Peptides 0.819 Small peptides 0.545 Dipeptides 0.043 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.994 Amino acids, peptides, and analogues 0.828 Amino acids and derivatives 0.823 N-acyl-alpha amino acids and derivatives 0.724 Organic compounds; Amino acids, peptides, and analogues; Halobenzenes; Alpha amino acids and derivatives; Benzoic acids and derivatives; Benzamides; Hippuric acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acid esters; Organofluorides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 425.148 491 8.177 731126776985520912 731117735286552850 4601 +1 C24H22N2O4 [M + H]+ C24H23N2O4+ Shikimates and Phenylpropanoids 0.343 Flavonoids 0.147 Chalcones 0.115 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.998 Amino acids, peptides, and analogues 0.855 Amino acids and derivatives 0.852 Phenylalanine and derivatives 0.538 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Benzamides; Hippuric acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Anilides; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Aromatic anilides; Benzanilides; Phenoxy compounds; Chemical entities 403.166 491 8.177 731126920661405206 731117735248804110 4600 +1 C18H23NO4 [M + H]+ C18H24NO4+ Alkaloids 0.983 Lysine alkaloids 0.995 Piperidine alkaloids 0.995 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 318.171 491 8.180 731126804760202139 731117735328495894 4602 +1 C24H22N2O5 [M + H]+ C24H23N2O5+ Alkaloids 0.225 Small peptides 0.077 Dipeptides 0.051 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.998 Amino acids, peptides, and analogues 0.794 Amino acids and derivatives 0.789 Phenylalanine and derivatives 0.605 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Benzamides; Hippuric acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Anilides; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; N-arylamides; Fatty Acyls; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Benzanilides; Phenoxy compounds; Chemical entities 419.161 491 8.181 731126778487081760 731117735366244634 4603 +2 C23H35NO3S [M + H]+ C23H36NO3S+ Terpenoids 0.828 Pseudoalkaloids (transamidation) 0.304 Phenylalanine-derived alkaloids 0.150 Lipids and lipid-like molecules 0.829 Prenol lipids 0.828 Monoterpenoids 0.600 Aromatic monoterpenoids 0.592 Aromatic monoterpenoids 0.592 Organic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Benzenesulfonamides; Aromatic monoterpenoids; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organosulfonic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Toluenes; Sulfonyls; Monoterpenoids; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Benzenesulfonyl compounds; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 406.242 491 8.183 731126812385446834 731117735408187678 4604 +1 C13H13NO [M + H]+ C13H14NO+ Amino acids and Peptides 0.843 Phenylpropanoids (C6-C3) 0.994 Cinnamic acid amides 0.988 Phenylpropanoids and polyketides 0.979 Cinnamic acids and derivatives 0.969 Cinnamic acid amides 0.742 Cinnamic acid amides 0.742 Organic compounds; Organoheterocyclic compounds; Styrenes; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 200.107 491 8.186 731126766852082334 731117735445936418 4605 +1 C24H20N2O5 [M + H]+ C24H21N2O5+ Alkaloids 0.628 Anthranilic acid alkaloids 0.333 Chalcones 0.051 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.987 Amino acids, peptides, and analogues 0.502 Amino acids and derivatives 0.501 Alpha amino acids and derivatives 0.589 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ketones; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Benzamides; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Anilides; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl ketones; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Phenylketones; Alkyl-phenylketones; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 417.145 491 8.188 731126781527952194 731117735487879462 4606 +1 C20H21N5O4 [M + Na]+ C20H21N5NaO4+ Alkaloids 0.543 Nucleosides 0.079 Dipeptides 0.088 Organic acids and derivatives 0.992 Carboxylic acids and derivatives 0.981 Amino acids, peptides, and analogues 0.613 Amino acids and derivatives 0.611 Amino acids and derivatives 0.611 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrimidines and pyrimidine derivatives; Benzoic acids and derivatives; Benzamides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Aminopyrimidines and derivatives; Diazines; Secondary carboxylic acid amides; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 418.149 491 8.188 731126815447288788 731117735525628202 4607 +1 C24H32N2O3 [M + H]+ C24H33N2O3+ Alkaloids 0.955 Tyrosine alkaloids 0.733 Isoquinoline alkaloids 0.622 Organoheterocyclic compounds 0.999 Benzodioxanes 0.985 Benzo-1,4-dioxanes 0.991 Benzo-1,4-dioxanes 0.991 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organonitrogen compounds; Organooxygen compounds; Dioxins; Para dioxins; Dialkylamines; Trialkylamines; Benzenoids; Amines; Secondary amines; Tertiary amines; Benzodioxanes; Benzo-1,4-dioxanes; Aralkylamines; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 397.250 491 8.189 731126775567846137 731117735563376942 4608 +1 C29H34N2O10 [M + H]+ C29H35N2O10+ Shikimates and Phenylpropanoids 0.291 Coumarins 0.304 Terpenoid tetrahydroisoquinoline alkaloids 0.265 Organic oxygen compounds 0.999 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.726 Glycosyl compounds 0.794 O-glycosyl compounds 0.796 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 571.229 491 8.190 731126797780880251 731117735605319986 4609 +1 C14H15NO3 [M + H]+ C14H16NO3+ Alkaloids 0.545 Phenylpropanoids (C6-C3) 0.616 Piperidine alkaloids 0.622 Organoheterocyclic compounds 1.000 Benzodioxoles 0.995 Benzodioxoles 0.995 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 246.113 491 8.192 731126779854424876 731117735643068726 4610 +1 C11H10O4 [M + H]+ C11H11O4+ Shikimates and Phenylpropanoids 0.712 Coumarins 0.424 Simple coumarins 0.162 Benzenoids 0.889 Phenol ethers 0.585 Anisoles 0.593 Anisoles 0.593 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 207.066 492 8.192 731126786577894233 731117735680817466 4611 +1 C16H19NO3 [M + H]+ C16H20NO3+ Alkaloids 0.516 Lysine alkaloids 0.483 Piperidine alkaloids 0.638 Organoheterocyclic compounds 0.994 Piperidines 0.213 N-acylpiperidines 0.518 N-acylpiperidines 0.518 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 274.144 492 8.192 731126801262152592 731117735722760510 4612 +1 C15H22O [M - H2O + H]+ C15H21+ Terpenoids 0.992 Sesquiterpenoids 0.908 Humulane sesquiterpenoids 0.180 Lipids and lipid-like molecules 0.763 Prenol lipids 0.791 Sesquiterpenoids 0.551 Sesquiterpenoids 0.551 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 201.164 492 8.194 731126771721669336 731117735760509250 4613 +1 C32H36N2O8 [M + H]+ C32H37N2O8+ Alkaloids 0.585 Tyrosine alkaloids 0.611 Isoquinoline alkaloids 0.309 Benzenoids 0.999 Phenol ethers 0.934 Anisoles 0.927 Anisoles 0.927 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 577.255 492 8.195 731127367883267441 731117735798257990 4614 +1 C20H25NO8 [M + H]+ C20H26NO8+ Amino acids and Peptides 0.632 Phenylpropanoids (C6-C3) 0.927 Cinnamic acids and derivatives 0.178 Phenylpropanoids and polyketides 0.999 Cinnamic acids and derivatives 0.999 Hydroxycinnamic acids and derivatives 0.928 Coumaric acids and derivatives 0.906 Coumaric acids and derivatives 0.906 Organic compounds; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 408.166 492 8.198 731126922397847073 731117735836006730 4615 +1 C37H38N2O9 [M + H]+ C37H39N2O9+ Shikimates and Phenylpropanoids 0.488 Lignans 0.709 Neolignans 0.163 Lignans, neolignans and related compounds 0.863 Aryltetralin lignans 0.938 Aryltetralin lignans 0.938 Organic compounds; Naphthalenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Lignans, neolignans and related compounds; Secondary carboxylic acid amides; Carbonyl compounds; Naphthalenecarboxylic acids and derivatives; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryltetralin lignans; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 655.266 492 8.198 731126900176424276 731117735877949774 4616 +6 C18H21NO4 [M + Na]+ C18H21NNaO4+ Alkaloids 0.960 Lysine alkaloids 0.824 Piperidine alkaloids 0.605 Organoheterocyclic compounds 0.977 Benzodioxoles 0.815 Benzodioxoles 0.815 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 338.137 492 8.200 731126903796108645 731117735915698514 4617 +1 C33H47NO7 [M + H]+ C33H48NO7+ Alkaloids 0.484 Tyrosine alkaloids 0.169 Dibenzylbutane lignans 0.047 Benzenoids 0.989 Phenols 0.950 Benzenediols 0.977 Catechols 0.993 N-acyldopamines 0.704 Organic compounds; Lipids and lipid-like molecules; Phenols; Catechols; Catecholamines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Benzenediols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; N-acyldopamines; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 570.343 492 8.200 731126996234375356 731117735953447254 4618 +1 C15H15NO4 [M + H]+ C15H16NO4+ Alkaloids 0.572 Lysine alkaloids 0.557 Piperidine alkaloids 0.368 Benzenoids 0.968 Phenol ethers 0.665 Anisoles 0.632 Anisoles 0.632 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Lactams; Delta lactams; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Pyrrolidones; Piperidinones; Piperidinediones; Carboxylic acid imides; N-unsubstituted carboxylic acid imides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Pyrrolidine-2-ones; Dicarboximides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 274.108 492 8.202 731126925556157997 731117735999584602 4619 +1 C30H36N2O9 [M + H]+ C30H37N2O9+ Polyketides 0.723 Polycyclic aromatic polyketides 0.550 Tetracyclines 0.253 Organic acids and derivatives 0.982 Carboxylic acids and derivatives 0.901 Amino acids, peptides, and analogues 0.534 Amino acids and derivatives 0.536 Amino acids and derivatives 0.536 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alcohols and polyols; Phenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Secondary carboxylic acid amides; Tertiary alcohols; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Polyols; Benzenoids; Amines; Vinylogous acids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 569.250 492 8.204 731126908753776011 731117736037333342 4620 +1 C15H20O3 [M + H]+ C15H21O3+ Terpenoids 0.997 Sesquiterpenoids 0.991 Eudesmane sesquiterpenoids 0.328 Lipids and lipid-like molecules 0.903 Prenol lipids 0.897 Terpene lactones 0.697 Sesquiterpene lactones 0.731 Sesquiterpene lactones 0.731 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Terpene lactones; Sesquiterpene lactones; Sesquiterpenoids; Carbonyl compounds; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 249.149 492 8.205 731126910364388758 731117736096053602 4621 +1 C33H45NO7 [M + H]+ C33H46NO7+ Alkaloids 0.840 Tyrosine alkaloids 0.572 Isoquinoline alkaloids 0.079 Benzenoids 0.986 Phenols 0.942 Benzenediols 0.958 Catechols 0.980 Catechols 0.980 Organic compounds; Alkyl aryl ethers; Phenols; Catechols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Benzenediols; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 568.328 492 8.207 731126811085212582 731117736133802342 4622 +1 C16H19NO4 [M + H]+ C16H20NO4+ Amino acids and Peptides 0.446 Phenylpropanoids (C6-C3) 0.933 Cinnamic acid amides 0.849 Phenylpropanoids and polyketides 0.965 Cinnamic acids and derivatives 0.953 Cinnamic acids and derivatives 0.953 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dicarboximides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 290.139 492 8.208 731126818085506027 731117736184133994 4623 +3 C13H24N4O2 [M + K]+ C13H24KN4O2+ Alkaloids 0.638 Histidine alkaloids 0.639 Imidazole alkaloids 0.638 Organoheterocyclic compounds 0.928 Heteroaromatic compounds 0.501 Heteroaromatic compounds 0.501 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 307.152 492 8.208 731126846988455077 731117736226077038 4624 +1 C15H20O3 [M + Na]+ C15H20NaO3+ Terpenoids 0.355 Sesquiterpenoids 0.429 Bisabolane sesquiterpenoids 0.541 Benzenoids 0.997 Benzene and substituted derivatives 0.983 Benzoic acids and derivatives 0.829 Benzoic acids and derivatives 0.829 Organic compounds; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Monocarboxylic acids and derivatives; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 271.131 493 8.209 731126818832092161 731117736263825778 4625 +1 C17H19NO4 [M + H]+ C17H20NO4+ Alkaloids 0.991 Lysine alkaloids 0.998 Piperidine alkaloids 0.999 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 302.139 493 8.209 731126853049224366 731117736301574518 4626 +1 C31H34N2O9 [M + H]+ C31H35N2O9+ Polyketides 0.438 Polycyclic aromatic polyketides 0.214 Simple coumarins 0.048 Organic acids and derivatives 0.985 Carboxylic acids and derivatives 0.930 Amino acids, peptides, and analogues 0.629 Amino acids and derivatives 0.628 Alpha amino acids and derivatives 0.555 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 579.234 493 8.210 731126931910528593 731117736339323258 4627 +1 C17H27NO3 [M + H]+ C17H28NO3+ Alkaloids 0.974 Pseudoalkaloids (transamidation) 0.965 Capsaicins and Capsaicinoids 0.981 Lipids and lipid-like molecules 0.858 Fatty Acyls 0.860 Fatty amides 0.870 N-acyl amines 0.820 N-acyl amines 0.820 Organic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Fatty Acyls; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 294.207 493 8.211 731126799546682245 731117736377071998 4628 +1 C12H23N2O4S [M + H]+ C12H24N2O4S+ Amino acids and Peptides 0.568 Ornithine alkaloids 0.141 Menthane monoterpenoids 0.061 Benzenoids 0.525 Phenol ethers 0.901 Anisoles 0.858 Anisoles 0.858 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 292.145 493 8.212 731126860372479161 731117736419015042 4629 +1 C15H15NO3 [M + H]+ C15H16NO3+ Alkaloids 0.754 Anthranilic acid alkaloids 0.408 Anthranillic acid derivatives 0.211 Benzenoids 0.999 Benzene and substituted derivatives 0.990 Anilides 0.788 Aromatic anilides 0.640 Benzanilides 0.607 Organic compounds; Alkyl aryl ethers; Phenols; Benzoic acids and derivatives; Benzamides; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Anilides; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Aromatic anilides; Benzanilides; Phenoxy compounds; Chemical entities 258.113 493 8.216 731126862519962821 731117736486123910 4630 +1 C18H23NO6 [M + H]+ C18H24NO6+ Amino acids and Peptides 0.394 Phenylpropanoids (C6-C3) 0.812 Cinnamic acids and derivatives 0.169 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.998 Amino acids, peptides, and analogues 0.599 Amino acids and derivatives 0.599 Amino acids and derivatives 0.599 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Styrenes; Coumaric acids and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Amino acids and derivatives; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 350.160 493 8.216 731126932447399516 731117736528066954 4631 +1 C20H25NO4 [M + H]+ C20H26NO4+ Alkaloids 0.710 Lysine alkaloids 0.867 Piperidine alkaloids 0.916 Organoheterocyclic compounds 0.993 Benzodioxoles 0.990 Benzodioxoles 0.990 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 344.186 493 8.217 731126814063168445 731117736565815694 4632 +1 C15H19NO4 [M + H]+ C15H20NO4+ Alkaloids 0.650 Phenylpropanoids (C6-C3) 0.916 Cinnamic acid amides 0.701 Phenylpropanoids and polyketides 0.681 Cinnamic acids and derivatives 0.810 Cinnamic acids and derivatives 0.810 Organic compounds; Lipids and lipid-like molecules; Styrenes; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 278.139 493 8.217 731126815115938760 731117736607758738 4633 +1 C17H21NO5 [M + K]+ C17H21KNO5+ Amino acids and Peptides 0.455 Phenylpropanoids (C6-C3) 0.567 Cinnamic acid amides 0.693 Phenylpropanoids and polyketides 0.603 Cinnamic acids and derivatives 0.516 Cinnamic acids and derivatives 0.516 Organic compounds; Styrenes; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 358.106 493 8.217 731126817984842719 731117736645507478 4634 +1 C13H15NO2 [M + H]+ C13H16NO2+ Amino acids and Peptides 0.868 Phenylpropanoids (C6-C3) 0.993 Cinnamic acid amides 0.972 Phenylpropanoids and polyketides 0.985 Cinnamic acids and derivatives 0.993 Cinnamic acid amides 0.679 Cinnamic acid amides 0.679 Organic compounds; Organoheterocyclic compounds; Styrenes; Oxazinanes; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Morpholines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Dialkyl ethers; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 218.118 493 8.217 731126934850735730 731117736721004958 4636 +1 C35H44N2O11 [M + Na]+ C35H44N2NaO11+ Alkaloids 0.486 Tyrosine alkaloids 0.508 Isoquinoline alkaloids 0.048 Organic acids and derivatives 0.992 Carboxylic acids and derivatives 0.984 Amino acids, peptides, and analogues 0.605 Amino acids and derivatives 0.605 Amino acids and derivatives 0.605 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 691.284 493 8.217 731126935165308540 731117736796502438 4638 +3 C12H15NO5S [M + K]+ C12H15KNO5S+ Amino acids and Peptides 0.797 β-lactams 0.159 Aminoacids 0.103 Benzenoids 0.708 Benzene and substituted derivatives 0.681 Benzenesulfonamides 0.635 Benzenesulfonamides 0.635 Organic compounds; Organosulfur compounds; Benzenesulfonamides; Organic acids and derivatives; Carboxylic acids and derivatives; Organosulfonic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Monocarboxylic acids and derivatives; Sulfonyls; Carboxylic acids; Organosulfonamides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aminosulfonyl compounds; Organic oxides; Hydrocarbon derivatives; Benzenesulfonyl compounds; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 324.030 493 8.218 731126822753766425 731117736834251178 4639 +1 C14H19NO2 [M + H]+ C14H20NO2+ Alkaloids 0.868 Ornithine alkaloids 0.414 Phenylethylamines 0.237 Organoheterocyclic compounds 0.572 Organoheterocyclic compounds 0.572 Organic compounds; Organoheterocyclic compounds; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 234.149 493 8.219 731126825056439338 731117736909748658 4641 +1 C32H38N2O8 [M + Na]+ C32H38N2NaO8+ Alkaloids 0.807 Tyrosine alkaloids 0.193 Cytochalasan alkaloids 0.101 Organic acids and derivatives 0.984 Carboxylic acids and derivatives 0.976 Amino acids, peptides, and analogues 0.628 Amino acids and derivatives 0.628 Amino acids and derivatives 0.628 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 601.253 493 8.220 731126829074582612 731117736947497398 4642 +1 C33H40N2O9 [M + H]+ C33H41N2O9+ Alkaloids 0.943 Tryptophan alkaloids 0.589 Yohimbine-like alkaloids 0.835 Alkaloids and derivatives 0.894 Yohimbine alkaloids 0.911 Yohimbine alkaloids 0.911 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Styrenes; Coumaric acids and derivatives; Alkyl aryl ethers; Anisoles; Piperidines; Indoles and derivatives; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Amino acids and derivatives; Cinnamic acids and derivatives; Carboxylic acid derivatives; Pyridoindoles; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Yohimbine alkaloids; Carbonyl compounds; Beta carbolines; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Corynanthean-type alkaloids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; 3-alkylindoles; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 609.281 493 8.222 731126825576533057 731117736989440442 4643 +1 C18H23NO6 [M + Na]+ C18H23NNaO6+ Alkaloids 0.992 Ornithine alkaloids 0.598 Tropane alkaloids 0.261 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.996 Amino acids, peptides, and analogues 0.663 Amino acids and derivatives 0.662 Amino acids and derivatives 0.662 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 372.142 493 8.222 731126824293075999 731117737027189182 4644 +1 C19H28N2O5 [M + H]+ C19H29N2O5+ Amino acids and Peptides 0.399 Ornithine alkaloids 0.453 Polyamines 0.156 Organic acids and derivatives 0.996 Carboxylic acids and derivatives 0.991 Amino acids, peptides, and analogues 0.795 Amino acids and derivatives 0.791 Amino acids and derivatives 0.791 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Styrenes; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Amino acids and derivatives; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 365.207 493 8.223 731126820304292873 731117737069132226 4645 +1 C31H29N3O4 [M + H]+ C31H30N3O4+ Amino acids and Peptides 0.326 Small peptides 0.263 Dipeptides 0.191 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.953 Amino acids and derivatives 0.950 Phenylalanine and derivatives 0.720 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Benzamides; Hippuric acids and derivatives; Phenethylamines; Amphetamines and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Anilides; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Phenol ethers; Benzenoids; Fatty Acyls; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Benzanilides; Phenoxy compounds; Chemical entities 508.224 493 8.224 731126825526201397 731117737111075270 4646 +1 C15H25NO2 [M + H]+ C15H26NO2+ Fatty acids 0.710 Lysine alkaloids 0.803 Piperidine alkaloids 0.495 Lipids and lipid-like molecules 0.521 Lipids and lipid-like molecules 0.521 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactams; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 252.196 493 8.225 731126827531078732 731117737148824010 4647 +2 C16H18F2N2O2 [M + H]+ C16H19F2N2O2+ Alkaloids 0.843 Anthranilic acid alkaloids 0.519 Acridone alkaloids 0.091 Organoheterocyclic compounds 0.996 Pyrrolidines 0.956 N-acylpyrrolidines 0.894 N-acylpyrrolidines 0.894 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Organofluorides; Tertiary carboxylic acid amides; Benzene and substituted derivatives; Benzenoids; Aryl halides; N-acylpyrrolidines; Vinylogous amides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 309.142 494 8.228 731127808582985998 731117737228515794 4649 +1 C16H23NO2 [M + H]+ C16H24NO2+ Alkaloids 0.835 Lysine alkaloids 0.442 Piperidine alkaloids 0.350 Organoheterocyclic compounds 0.845 Lactams 0.535 Lactams 0.535 Organic compounds; Organoheterocyclic compounds; Lactams; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 262.180 494 8.229 731126830500645982 731117737270458838 4650 +1 C17H21NO5 [M + Na]+ C17H21NNaO5+ Alkaloids 0.493 Phenylpropanoids (C6-C3) 0.875 Cinnamic acid amides 0.264 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.838 Amino acids and derivatives 0.836 Amino acids and derivatives 0.836 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Styrenes; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 342.132 494 8.229 731127810004855077 731117737308207578 4651 +1 C16H19NO5 [M + K]+ C16H19KNO5+ Alkaloids 0.509 Phenylpropanoids (C6-C3) 0.161 Piperidine alkaloids 0.136 Organic acids and derivatives 0.994 Carboxylic acids and derivatives 0.973 Amino acids, peptides, and analogues 0.503 Amino acids and derivatives 0.499 N-acyl-alpha amino acids and derivatives 0.610 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 344.090 494 8.229 731126831607942245 731117737345956318 4652 +1 C18H19NO3 [M + H]+ C18H20NO3+ Alkaloids 0.904 Lysine alkaloids 0.925 Piperidine alkaloids 0.966 Organoheterocyclic compounds 1.000 Benzodioxoles 0.993 Benzodioxoles 0.993 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 298.144 494 8.230 731126836473334902 731117737387899362 4653 +1 C17H27N [M + H]+ C17H28N+ Terpenoids 0.878 Sesquiterpenoids 0.635 Pinane monoterpenoids 0.101 Lipids and lipid-like molecules 0.746 Prenol lipids 0.741 Prenol lipids 0.741 Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Organonitrogen compounds; Organic isocyanides; Hydrocarbon derivatives; Organopnictogen compounds; Organic nitrogen compounds; Chemical entities 246.222 494 8.231 731126832862039153 731117737463396842 4655 +1 C20H17ClN4O4 [M + K]+ C20H17ClKN4O4+ Alkaloids 0.579 Anthranilic acid alkaloids 0.124 Purine nucleosides 0.045 Organohalogen compounds 1.000 Aryl halides 0.991 Aryl chlorides 0.992 Aryl chlorides 0.992 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl chlorides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Diazines; Organochlorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 451.056 494 8.231 731126842865454223 731117737501145582 4656 +2 C18H16Cl2N4O4 [M + H]+ C18H17Cl2N4O4+ Alkaloids 0.261 Oligopeptides 0.034 Depsides and depsidones 0.041 Benzenoids 0.993 Benzene and substituted derivatives 0.957 Halobenzenes 0.920 Chlorobenzenes 0.925 Dichlorobenzenes 0.838 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Aryl chlorides; Carboxylic acid derivatives; Chlorobenzenes; Monocarboxylic acids and derivatives; Carboxylic acids; Organochlorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Dichlorobenzenes; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 423.061 494 8.232 731126841535859841 731117737580837366 4658 +1 C18H15N3O6 [M + K]+ C18H15KN3O6+ Alkaloids 0.890 Anthranilic acid alkaloids 0.418 Benzodiazepine alkaloids 0.042 Benzenoids 0.981 Benzene and substituted derivatives 0.810 Nitrobenzenes 0.633 Nitrobenzenes 0.633 Organic compounds; Organoheterocyclic compounds; Nitrobenzenes; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Organic nitro compounds; Organic oxoazanium compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic zwitterions; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Propargyl-type 1,3-dipolar organic compounds; Organic oxides; Methoxybenzenes; C-nitro compounds; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Nitroaromatic compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 408.059 494 8.233 731126872825367793 731117737618586106 4659 +1 C16H19NO5 [M + H]+ C16H20NO5+ Shikimates and Phenylpropanoids 0.497 Coumarins 0.650 Simple coumarins 0.578 Benzenoids 0.998 Phenol ethers 0.973 Anisoles 0.972 Anisoles 0.972 Organic compounds; Organoheterocyclic compounds; Lactones; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Phenol ethers; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 306.134 494 8.233 731126873622285564 731117737660529150 4660 +1 C12H10O5 [M + H]+ C12H11O5+ Shikimates and Phenylpropanoids 0.961 Coumarins 0.974 Simple coumarins 0.652 Phenylpropanoids and polyketides 0.871 Coumarins and derivatives 0.831 Coumarins and derivatives 0.831 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Coumarins and derivatives; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Pyranones and derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 235.060 494 8.233 731127243136276634 731117737740220934 4662 +1 C29H32N2O8 [M + H]+ C29H33N2O8+ Polyketides 0.515 Polycyclic aromatic polyketides 0.473 Tetracyclines 0.090 Benzenoids 0.985 Phenol ethers 0.593 Anisoles 0.591 Anisoles 0.591 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Phenol ethers; Benzenoids; Aryl ketones; Vinylogous acids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 537.223 494 8.234 731127247452215498 731117737782163978 4663 +1 C30H34N2O6 [M + Na]+ C30H34N2NaO6+ Alkaloids 0.866 Tyrosine alkaloids 0.148 Cytochalasan alkaloids 0.152 Organic acids and derivatives 0.986 Carboxylic acids and derivatives 0.965 Amino acids, peptides, and analogues 0.643 Amino acids and derivatives 0.640 Amino acids and derivatives 0.640 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 541.232 494 8.234 731127252619598070 731117737819912718 4664 +1 C16H19NO5 [M + Na]+ C16H19NNaO5+ Alkaloids 0.827 Phenylpropanoids (C6-C3) 0.429 Cinnamic acid amides 0.176 Benzenoids 0.994 Phenol ethers 0.944 Anisoles 0.936 Anisoles 0.936 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 328.116 494 8.235 731126937983880859 731117737861855762 4665 +1 C13H14O3 [M + H]+ C13H15O3+ Shikimates and Phenylpropanoids 0.866 Styrylpyrones 0.923 Kavalactones and derivatives 0.923 Phenylpropanoids and polyketides 0.390 Kavalactones 0.655 Kavalactones 0.655 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Organooxygen compounds; Kavalactones; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 219.102 494 8.235 731126867922226395 731117737899604502 4666 +1 C17H21NO5 [M + H]+ C17H22NO5+ Alkaloids 0.515 Phenylpropanoids (C6-C3) 0.811 Cinnamic acid amides 0.265 Phenylpropanoids and polyketides 0.876 Cinnamic acids and derivatives 0.904 Cinnamic acid esters 0.786 Cinnamic acid esters 0.786 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 320.150 494 8.235 731126868786253030 731117737941547546 4667 +1 C26H21NO7 [M + H]+ C26H22NO7+ Shikimates and Phenylpropanoids 0.741 Flavonoids 0.752 Chalcones 0.813 Phenylpropanoids and polyketides 0.644 Linear 1,3-diarylpropanoids 0.607 Chalcones and dihydrochalcones 0.686 Retrochalcones 0.761 Retrochalcones 0.761 Organic compounds; Organoheterocyclic compounds; Styrenes; Ketones; Alkyl aryl ethers; Anisoles; Lactams; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Acryloyl compounds; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Enones; Chalcones and dihydrochalcones; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Alpha,beta-unsaturated carbonyl compounds; Linear 1,3-diarylpropanoids; Retrochalcones; Aryl ketones; Alpha,beta-unsaturated ketones; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Phenylketones; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 460.140 494 8.237 731126904169401706 731117737983490590 4668 +1 C30H34N2O6 [M + H]+ C30H35N2O6+ Alkaloids 0.608 Tryptophan alkaloids 0.528 Yohimbine-like alkaloids 0.435 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.724 Amino acids and derivatives 0.724 Amino acids and derivatives 0.724 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Styrenes; Coumaric acids and derivatives; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Amino acids and derivatives; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 519.250 494 8.237 731126880878431506 731117738021239330 4669 +1 C14H15NO2 [M + H]+ C14H16NO2+ Alkaloids 0.620 Phenylpropanoids (C6-C3) 0.773 Cinnamic acid amides 0.687 Benzenoids 0.995 Phenol ethers 0.981 Anisoles 0.972 Anisoles 0.972 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 230.118 494 8.239 731126904496557429 731117738063182374 4670 +1 C29H30N2O8 [M + H]+ C29H31N2O8+ Shikimates and Phenylpropanoids 0.445 Coumarins 0.574 Simple coumarins 0.583 Organic acids and derivatives 0.991 Carboxylic acids and derivatives 0.968 Amino acids, peptides, and analogues 0.909 Amino acids and derivatives 0.909 Proline and derivatives 0.502 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Lactones; Alpha amino acids and derivatives; Benzopyrans; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzofurans; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tertiary amines; 1-benzopyrans; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Proline and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 535.208 494 8.239 731127061992673912 731117738100931114 4671 +1 C14H17NO4 [M + Na]+ C14H17NNaO4+ Alkaloids 0.990 Lysine alkaloids 0.980 Piperidine alkaloids 0.972 Organoheterocyclic compounds 0.993 Benzodioxoles 0.983 Benzodioxoles 0.983 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 286.106 494 8.240 731126883613117725 731117738180622898 4673 +1 C14H17NO4 [M + H]+ C14H18NO4+ Alkaloids 0.815 Tyrosine alkaloids 0.262 Simple coumarins 0.039 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbonyl compounds 0.699 Ketones 0.424 Aryl alkyl ketones 0.579 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Aryl ketones; Aryl alkyl ketones; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 264.123 494 8.240 731126904999873914 731117738142874158 4672 +1 C16H11NO3 [M + H]+ C16H12NO3+ Alkaloids 0.978 Tyrosine alkaloids 0.398 Aporphine alkaloids 0.543 Alkaloids and derivatives 0.273 Aristolactams 0.882 Aristolactams 0.882 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Alkyl aryl ethers; Phenols; Anisoles; Lactams; Indoles and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Isoindoles and derivatives; Isoindolones; Phenol ethers; Benzenoids; Isoindolines; Aristolactams; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 266.082 494 8.241 731126884749774120 731117738218371638 4674 +1 C12H12O4 [M + H]+ C12H13O4+ Shikimates and Phenylpropanoids 0.914 Coumarins 0.455 Cinnamic acids and derivatives 0.218 Organoheterocyclic compounds 0.699 Benzopyrans 0.508 Benzopyrans 0.508 Organic compounds; Organoheterocyclic compounds; Styrenes; Benzopyrans; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 221.081 494 8.241 731126888600145203 731117738264508986 4675 +1 C20H23NO5 [M + H]+ C20H24NO5+ Amino acids and Peptides 0.980 Phenylpropanoids (C6-C3) 0.997 Cinnamic acid amides 0.999 Phenylpropanoids and polyketides 0.994 Cinnamic acids and derivatives 0.995 Hydroxycinnamic acids and derivatives 0.686 Hydroxycinnamic acids and derivatives 0.686 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 358.165 495 8.243 731126892668620094 731117738302257726 4676 +1 C16H21NO3 [M + H]+ C16H22NO3+ Alkaloids 0.942 Lysine alkaloids 0.952 Piperidine alkaloids 0.935 Phenylpropanoids and polyketides 0.748 Cinnamic acids and derivatives 0.872 Cinnamic acids and derivatives 0.872 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 276.160 495 8.244 731126908120436096 731117738344200770 4677 +1 C22H26O7 [M + H]+ C22H27O7+ Shikimates and Phenylpropanoids 0.999 Lignans 0.998 Furanoid lignans 0.730 Lignans, neolignans and related compounds 0.844 Furanoid lignans 0.556 Furanoid lignans 0.556 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 403.176 495 8.245 731126917159161304 731117738386143814 4678 +1 C14H15NO2 [M + Na]+ C14H15NNaO2+ Alkaloids 0.815 Tryptophan alkaloids 0.466 Simple indole alkaloids 0.655 Benzenoids 0.968 Benzenoids 0.968 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Monocarboxylic acids and derivatives; Carbonyl compounds; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 252.100 495 8.245 731126918144822766 731117738423892554 4679 +2 C26H37NO10 [M + H]+ C26H38NO10+ Polyketides 0.576 Linear polyketides 0.625 Open-chain polyketides 0.627 Benzenoids 0.796 Phenol ethers 0.558 Anisoles 0.525 Anisoles 0.525 Organic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 524.250 495 8.246 731126927078690361 731117738461641294 4680 +2 C24H30O10 [M + H3N + H]+ C24H34NO10+ Shikimates and Phenylpropanoids 0.996 Lignans 0.997 Arylnaphthalene and aryltetralin lignans 0.339 Lignans, neolignans and related compounds 0.860 Furanoid lignans 0.701 Furanoid lignans 0.701 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Dialkyl ethers; Carboxylic acid esters; Lignans, neolignans and related compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 496.219 495 8.247 731126929263922756 731117738499390034 4681 +1 C14H17NO4S [M + H]+ C14H18NO4S+ Amino acids and Peptides 0.393 Phenylpropanoids (C6-C3) 0.517 Cinnamic acid amides 0.237 Phenylpropanoids and polyketides 0.460 Cinnamic acids and derivatives 0.507 Cinnamic acids and derivatives 0.507 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Sulfonyls; Thioethers; Carbonyl compounds; Benzenoids; Dialkylthioethers; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 296.096 495 8.247 731127063569732238 731117738537138774 4682 +1 C12H11F2N5O2 [M + Na]+ C12H11F2N5NaO2+ Alkaloids 0.692 Anthranilic acid alkaloids 0.018 Tropane alkaloids 0.012 Organoheterocyclic compounds 0.998 Benzodioxoles 0.756 Benzodioxoles 0.756 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Azoles; Alkyl fluorides; Organofluorides; Acetals; Benzenoids; Alkyl halides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 318.078 495 8.247 731127067306857124 731117738579081818 4683 +1 C24H30O10 [M + Na]+ C24H30NaO10+ Shikimates and Phenylpropanoids 0.986 Lignans 0.969 Dibenzocyclooctadienes lignans 0.832 Lignans, neolignans and related compounds 0.841 Dibenzocyclooctadiene lignans 0.609 Dibenzocyclooctadiene lignans 0.609 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Lignans, neolignans and related compounds; Dibenzocyclooctadiene lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 501.174 495 8.248 731126911396187560 731117738616830558 4684 +1 C16H21NO2 [M + H]+ C16H22NO2+ Alkaloids 0.908 Lysine alkaloids 0.897 Piperidine alkaloids 0.899 Benzenoids 0.998 Phenols 0.862 1-hydroxy-2-unsubstituted benzenoids 0.877 1-hydroxy-2-unsubstituted benzenoids 0.877 Organic compounds; Organoheterocyclic compounds; Phenols; Piperidines; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 260.165 495 8.249 731126912339905971 731117738658773602 4685 +1 C29H31NO5 [M + H]+ C29H32NO5+ Alkaloids 0.995 Tyrosine alkaloids 0.999 Isoquinoline alkaloids 0.763 Benzenoids 0.998 Phenanthrenes and derivatives 0.712 Phenanthrenes and derivatives 0.712 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Phenanthrenes and derivatives; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Quaternary ammonium salts; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Isoquinolines and derivatives; Tetrahydroisoquinolines; Organic cations; Organic salts; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 474.228 495 8.250 731126917729586659 731117738696522342 4686 +1 C30H32N2O8 [M + H]+ C30H33N2O8+ Shikimates and Phenylpropanoids 0.257 Coumarins 0.141 Simple coumarins 0.038 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.993 Amino acids, peptides, and analogues 0.852 Amino acids and derivatives 0.852 N-acyl-alpha amino acids 0.611 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ketones; Benzopyrans; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzofurans; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Benzene and substituted derivatives; Phenol ethers; N-acyl-alpha amino acids; Pyrrolidine carboxylic acids; Benzenoids; N-acylpyrrolidines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Proline and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 549.224 495 8.250 731126942979296958 731117738738465386 4687 +1 C21H27NO5 [M + H]+ C21H28NO5+ Alkaloids 0.998 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Styrenes; Alcohols and polyols; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 374.197 495 8.252 731126958296895293 731117738780408430 4688 +1 C33H43NO7 [M + H]+ C33H44NO7+ Alkaloids 0.461 Pseudoalkaloids (transamidation) 0.257 Isoindole alkaloids 0.180 Benzenoids 0.964 Phenols 0.897 Benzenediols 0.775 Catechols 0.771 Catechols 0.771 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Phenols; Catechols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Benzenediols; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 566.312 495 8.256 731126953922236186 731117738818157170 4689 +1 C15H17NO3 [M + H]+ C15H18NO3+ Alkaloids 0.996 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.985 Benzodioxoles 0.985 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 260.128 496 8.258 731126934091566695 731117738864294518 4690 +1 C29H34N2O5 [M + H]+ C29H35N2O5+ Alkaloids 0.343 Phenylpropanoids (C6-C3) 0.315 Chalcones 0.099 Phenylpropanoids and polyketides 0.997 Cinnamic acids and derivatives 0.996 Cinnamic acid esters 0.592 Cinnamic acid esters 0.592 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Cinnamic acid esters; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 491.255 496 8.260 731126963262951283 731117738902043258 4691 +1 C19H21N5 [M + Na]+ C19H21N5Na+ Alkaloids 0.966 Tryptophan alkaloids 0.432 Simple indole alkaloids 0.189 Benzenoids 0.924 Benzene and substituted derivatives 0.524 Benzene and substituted derivatives 0.524 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Organonitrogen compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic nitrogen compounds; Chemical entities 342.168 496 8.260 731126935215640200 731117738939791998 4692 +1 C18H25NO4 [M - H2O + H]+ C18H24NO3+ Alkaloids 0.515 Lysine alkaloids 0.666 Piperidine alkaloids 0.783 Organoheterocyclic compounds 0.994 Benzodioxoles 0.995 Benzodioxoles 0.995 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 302.176 496 8.261 731126944841567945 731117738981735042 4693 +1 C31H36N2O9 [M + Na]+ C31H36N2NaO9+ Polyketides 0.351 Macrolides 0.390 Simple coumarins 0.045 Benzenoids 0.977 Benzene and substituted derivatives 0.899 Benzoic acids and derivatives 0.537 Acylaminobenzoic acid and derivatives 0.535 Acylaminobenzoic acid and derivatives 0.535 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Anilides; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; N-arylamides; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Acylaminobenzoic acid and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 603.232 496 8.262 731126995806556337 731117739019483782 4694 +1 C24H34O9 [M + H]+ C24H35O9+ Polyketides 0.716 Monoterpenoids 0.173 Depsides and depsidones 0.093 Lipids and lipid-like molecules 0.726 Lipids and lipid-like molecules 0.726 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Polyols; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 467.228 496 8.263 731126968782655404 731117739094981262 4696 +1 C18H25NO4 [M + H]+ C18H26NO4+ Alkaloids 0.850 Lysine alkaloids 0.737 Piperidine alkaloids 0.638 Organoheterocyclic compounds 0.994 Benzodioxoles 0.994 Benzodioxoles 0.994 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 320.186 496 8.263 731126997069041864 731117739057232522 4695 +1 C24H34O9 [M + H3N + H]+ C24H38NO9+ Polyketides 0.463 Lignans 0.210 Open-chain polyketides 0.064 Benzenoids 0.822 Phenol ethers 0.769 Anisoles 0.755 Anisoles 0.755 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Organooxygen compounds; Secondary alcohols; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 484.255 496 8.263 731126951711837942 731117739132730002 4697 +1 C31H36N2O9 [M + H]+ C31H37N2O9+ Shikimates and Phenylpropanoids 0.386 Coumarins 0.334 Simple coumarins 0.207 Benzenoids 0.989 Phenol ethers 0.767 Anisoles 0.740 Anisoles 0.740 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 581.250 496 8.264 731126970162581473 731117739170478742 4698 +1 C13H21NO3 [M - H2O + H]+ C13H20NO2+ Amino acids and Peptides 0.856 Small peptides 0.134 Aminoacids 0.045 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.995 Amino acids, peptides, and analogues 0.588 Amino acids and derivatives 0.588 Amino acids and derivatives 0.588 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Methyl esters; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 222.149 496 8.267 731126939330252455 731117739216616090 4699 +1 C16H21NO3 [M + Na]+ C16H21NNaO3+ Amino acids and Peptides 0.713 Phenylpropanoids (C6-C3) 0.842 Cinnamic acid amides 0.937 Phenylpropanoids and polyketides 0.739 Cinnamic acids and derivatives 0.627 Cinnamic acids and derivatives 0.627 Organic compounds; Styrenes; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 298.142 496 8.267 731126954232614694 731117739271142046 4700 +1 C11H8O4 [M + H]+ C11H9O4+ Shikimates and Phenylpropanoids 0.872 Coumarins 0.905 Simple coumarins 0.579 Phenylpropanoids and polyketides 0.566 Coumarins and derivatives 0.544 Coumarins and derivatives 0.544 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Coumarins and derivatives; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Pyranones and derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 205.050 496 8.269 731126936381656720 731117739313085090 4701 +1 C15H21NO3 [M + H]+ C15H22NO3+ Amino acids and Peptides 0.942 Phenylpropanoids (C6-C3) 0.998 Cinnamic acid amides 0.995 Phenylpropanoids and polyketides 0.964 Cinnamic acids and derivatives 0.972 Hydroxycinnamic acids and derivatives 0.615 Hydroxycinnamic acids and derivatives 0.615 Organic compounds; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 264.160 496 8.270 731126942543089331 731117739350833830 4702 +1 C27H37N5O5 [M + H]+ C27H38N5O5+ Amino acids and Peptides 0.553 Oligopeptides 0.140 Cyclic peptides 0.030 Organic acids and derivatives 0.886 Carboxylic acids and derivatives 0.703 Amino acids, peptides, and analogues 0.581 Amino acids and derivatives 0.566 Amino acids and derivatives 0.566 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 512.286 496 8.270 731126946737393364 731117739392776874 4703 +1 C13H17NO [M + H]+ C13H18NO+ Alkaloids 0.640 Ornithine alkaloids 0.374 Tropane alkaloids 0.284 Benzenoids 0.997 Benzene and substituted derivatives 0.994 Benzene and substituted derivatives 0.994 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 204.139 496 8.272 731126946993245920 731117739430525614 4704 +1 C11H12O4 [M + H]+ C11H13O4+ Shikimates and Phenylpropanoids 0.780 Phenylpropanoids (C6-C3) 0.419 Cinnamic acids and derivatives 0.328 Benzenoids 0.937 Benzene and substituted derivatives 0.628 Benzoic acids and derivatives 0.441 Benzoic acid esters 0.524 Benzoic acid esters 0.524 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Benzoic acid esters; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methyl esters; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 209.081 496 8.273 731126974742761463 731117739472468658 4705 +3 C26H34N6O3 [M + K]+ C26H34KN6O3+ Alkaloids 0.573 Nicotinic acid alkaloids 0.047 Pyridine alkaloids 0.046 Organic acids and derivatives 0.957 Carboxylic acids and derivatives 0.892 Amino acids, peptides, and analogues 0.551 Amino acids and derivatives 0.548 Amino acids and derivatives 0.548 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrimidines and pyrimidine derivatives; Pyridines and derivatives; Lactams; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Diazines; Secondary carboxylic acid amides; Pyridopyrimidines; Amines; Vinylogous amides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Methylpyridines; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 517.234 496 8.273 731126951908970245 731117739522800310 4706 +1 C15H17NO4 [M + H]+ C15H18NO4+ Alkaloids 0.698 Phenylpropanoids (C6-C3) 0.304 Piperidine alkaloids 0.267 Phenylpropanoids and polyketides 0.480 Cinnamic acids and derivatives 0.643 Cinnamic acids and derivatives 0.643 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 276.124 497 8.275 731126964357664650 731117739564743354 4707 +1 C30H36N2O8 [M + Na]+ C30H36N2NaO8+ Alkaloids 0.475 Macrolides 0.452 Pyridine alkaloids 0.064 Benzenoids 0.761 Benzene and substituted derivatives 0.506 Benzene and substituted derivatives 0.506 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 575.238 497 8.279 731126961295822679 731117739682183874 4710 +1 C17H19NO2 [M + H]+ C17H20NO2+ Alkaloids 0.679 Ornithine alkaloids 0.666 Cinnamic acid amides 0.315 Phenylpropanoids and polyketides 0.501 Cinnamic acids and derivatives 0.571 Cinnamic acids and derivatives 0.571 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 270.149 497 8.279 731126967939600289 731117739719932614 4711 +1 C18H21NO4 [M + H]+ C18H22NO4+ Alkaloids 0.900 Lysine alkaloids 0.564 Piperidine alkaloids 0.689 Organoheterocyclic compounds 0.941 Benzodioxoles 0.983 Benzodioxoles 0.983 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 316.155 497 8.280 731126950193499882 731117739757681354 4712 +1 C12H15NO3 [M + H]+ C12H16NO3+ Alkaloids 0.982 Tyrosine alkaloids 0.763 Phenethylisoquinoline alkaloids 0.028 Benzenoids 0.997 Phenol ethers 0.978 Anisoles 0.968 Anisoles 0.968 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Acetamides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 222.113 497 8.280 731126953800601359 731117739837373138 4714 +1 C14H10FNO5 [M + H]+ C14H11FNO5+ Alkaloids 0.417 Anthranilic acid alkaloids 0.133 Simple coumarins 0.105 Organoheterocyclic compounds 0.904 Benzodioxoles 0.556 Benzodioxoles 0.556 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Aryl fluorides; Fluorobenzenes; Monocarboxylic acids and derivatives; Carboxylic acids; Organofluorides; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 292.061 497 8.281 731126959186087752 731117739875121878 4715 +1 C15H17NO4 [M + Na]+ C15H17NNaO4+ Amino acids and Peptides 0.625 Small peptides 0.607 Dipeptides 0.231 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.995 Amino acids, peptides, and analogues 0.733 Amino acids and derivatives 0.734 N-acyl-alpha amino acids and derivatives 0.580 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 298.106 497 8.282 731126964793872278 731117739950619358 4717 +1 C19H21NO5 [M + Na]+ C19H21NNaO5+ Alkaloids 0.683 Tyrosine alkaloids 0.204 Anthranillic acid derivatives 0.014 Benzenoids 0.992 Benzene and substituted derivatives 0.954 Benzoyl derivatives 0.621 Benzoyl derivatives 0.621 Organic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 366.132 497 8.284 731126958242369331 731117739988368098 4718 +1 C21H28N2O5 [M + H]+ C21H29N2O5+ Alkaloids 0.897 Tyrosine alkaloids 0.647 Isoquinoline alkaloids 0.052 Organic acids and derivatives 0.983 Carboxylic acids and derivatives 0.974 Amino acids, peptides, and analogues 0.533 Amino acids and derivatives 0.532 Amino acids and derivatives 0.532 Organic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 389.208 497 8.284 731126962524753767 731117740026116838 4719 +1 C20H19NO5 [M + H]+ C20H20NO5+ Shikimates and Phenylpropanoids 0.353 Coumarins 0.251 Simple coumarins 0.057 Benzenoids 1.000 Benzene and substituted derivatives 0.951 Anilides 0.825 Aromatic anilides 0.571 Aromatic anilides 0.571 Organic compounds; Organoheterocyclic compounds; Furans; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Aniline and substituted anilines; Anilides; Benzofurans; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxyanilines; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Aromatic anilides; Phenoxy compounds; Furoic acid and derivatives; Chemical entities 354.134 497 8.284 731126969411801039 731117740063865578 4720 +1 C29H41N5O8 [M + K]+ C29H41KN5O8+ Amino acids and Peptides 0.792 Oligopeptides 0.884 Cyclic peptides 0.392 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.985 Amino acids, peptides, and analogues 0.877 Peptides 0.721 Peptides 0.721 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 626.259 497 8.284 731127112756335557 731117740105808622 4721 +1 C10H16FNO2 [M + Na]+ C10H16FNNaO2+ Fatty acids 0.787 Small peptides 0.350 Halogenated fatty acids 0.566 Lipids and lipid-like molecules 0.650 Fatty Acyls 0.626 Fatty Acyls 0.626 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Alkyl fluorides; Carboxylic acid derivatives; Organofluorides; Secondary carboxylic acid amides; Carbonyl compounds; Alkyl halides; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 224.105 497 8.285 731127114245313507 731117740143557362 4722 +1 C15H19NO4 [M + H]+ C15H20NO4+ Alkaloids 0.817 Lysine alkaloids 0.577 Piperidine alkaloids 0.741 Organoheterocyclic compounds 0.949 Benzodioxoles 0.968 Benzodioxoles 0.968 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 278.139 497 8.285 731126962013048672 731117740189694710 4723 +1 C24H22N2O5 [M + H]+ C24H23N2O5+ Alkaloids 0.965 Coumarins 0.397 Pyridine alkaloids 0.161 Alkaloids and derivatives 0.968 Lupin alkaloids 0.995 Cytisine and derivatives 0.999 Cytisine and derivatives 0.999 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Pyridines and derivatives; Benzopyrans; Alkyl aryl ethers; Anisoles; Coumarins and derivatives; Lactams; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Pyranones and derivatives; Carboxylic acid derivatives; Pyridinones; Tertiary carboxylic acid amides; Carbonyl compounds; Hydropyridines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Lupin alkaloids; Cytisine and derivatives; 1-benzopyrans; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 419.161 497 8.287 731126963753684862 731117740227443450 4724 +1 C13H15NO [M + H]+ C13H16NO+ Amino acids and Peptides 0.776 Phenylpropanoids (C6-C3) 0.955 Cinnamic acid amides 0.851 Phenylpropanoids and polyketides 0.996 Cinnamic acids and derivatives 0.998 Cinnamic acids and derivatives 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 202.123 497 8.287 731127114429862888 731117740286163710 4725 +1 C36H36N2O8 [M + H]+ C36H37N2O8+ Shikimates and Phenylpropanoids 0.579 Lignans 0.766 Neolignans 0.264 Lignans, neolignans and related compounds 0.893 Aryltetralin lignans 0.918 Aryltetralin lignans 0.918 Organic compounds; Naphthalenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Lignans, neolignans and related compounds; Secondary carboxylic acid amides; Carbonyl compounds; Naphthalenecarboxylic acids and derivatives; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Aryltetralin lignans; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 625.256 497 8.288 731127130896700513 731117740382632710 4727 +1 C31H38N2O7 [M + H]+ C31H39N2O7+ Alkaloids 0.722 Pseudoalkaloids (transamidation) 0.458 Isoindole alkaloids 0.320 Organoheterocyclic compounds 0.775 Isoindoles and derivatives 0.677 Isoindolines 0.670 Isoindolones 0.681 Isoindolones 0.681 Organic compounds; Organoheterocyclic compounds; Isoindoles; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Isoindoles and derivatives; Isoindolones; Carbonyl compounds; Benzenoids; Isoindolines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 551.276 497 8.288 731127054631670332 731117740428770058 4728 +1 C21H27NO4 [M + H]+ C21H28NO4+ Alkaloids 0.987 Lysine alkaloids 0.979 Piperidine alkaloids 0.986 Organoheterocyclic compounds 0.999 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 358.202 498 8.292 731127013028368706 731117740470713102 4729 +1 C15H19NO4 [M + K]+ C15H19KNO4+ Alkaloids 0.903 Lysine alkaloids 0.870 Piperidine alkaloids 0.743 Organoheterocyclic compounds 0.979 Benzodioxoles 0.975 Benzodioxoles 0.975 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 316.095 498 8.293 731127116485071863 731117740508461842 4730 +1 C22H26O5 [M + H]+ C22H27O5+ Shikimates and Phenylpropanoids 0.998 Lignans 0.959 Furanoid lignans 0.657 Lignans, neolignans and related compounds 0.540 Lignans, neolignans and related compounds 0.540 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 371.186 498 8.293 731126968933650359 731117740546210582 4731 +1 C27H32N2O3 [M + Na]+ C27H32N2NaO3+ Alkaloids 0.795 Tryptophan alkaloids 0.364 Isoquinoline alkaloids 0.104 Benzenoids 0.974 Benzenoids 0.974 Organic compounds; Organoheterocyclic compounds; Ethers; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 455.231 498 8.294 731126969776705498 731117740659456802 4734 +1 C18H16O4 [M + H]+ C18H17O4+ Shikimates and Phenylpropanoids 0.994 Lignans 0.704 Pterocarpan 0.586 Benzenoids 1.000 Phenols 0.965 Benzenediols 0.841 Catechols 0.711 Catechols 0.711 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Catechols; Ethers; Organooxygen compounds; Benzenediols; Benzene and substituted derivatives; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 297.113 498 8.295 731126975069917186 731117740734954282 4736 +1 C15H19NO4 [M + Na]+ C15H19NNaO4+ Alkaloids 0.989 Lysine alkaloids 0.977 Piperidine alkaloids 0.944 Organoheterocyclic compounds 0.999 Benzodioxoles 0.990 Benzodioxoles 0.990 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 300.121 498 8.295 731127057408299618 731117740697205542 4735 +1 C19H21NO4 [M + H]+ C19H22NO4+ Alkaloids 0.478 Phenylpropanoids (C6-C3) 0.880 Cinnamic acid amides 0.929 Phenylpropanoids and polyketides 0.800 Cinnamic acids and derivatives 0.899 Cinnamic acid amides 0.747 Cinnamic acid amides 0.747 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 328.155 498 8.295 731127062336606851 731117740856589110 4739 +1 C16H16N2O2 [M + H]+ C16H17N2O2+ Alkaloids 0.830 Tryptophan alkaloids 0.087 Cinnamic acid amides 0.010 Benzenoids 0.999 Phenol ethers 0.946 Anisoles 0.925 Anisoles 0.925 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 269.129 498 8.295 731127119039403032 731117740776897326 4737 +1 C32H31N3O4 [M + H]+ C32H32N3O4+ Amino acids and Peptides 0.255 Flavonoids 0.136 Dipeptides 0.058 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.998 Amino acids, peptides, and analogues 0.874 Amino acids and derivatives 0.869 Phenylalanine and derivatives 0.722 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Benzamides; Hippuric acids and derivatives; Phenethylamines; Amphetamines and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Anilides; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 522.239 498 8.295 731128265934091445 731117740814646066 4738 +1 C27H32N2O3 [M + H]+ C27H33N2O3+ Amino acids and Peptides 0.270 Phenylpropanoids (C6-C3) 0.225 Cinnamic acid amides 0.148 Phenylpropanoids and polyketides 0.994 Cinnamic acids and derivatives 0.988 Cinnamic acid amides 0.594 Cinnamic acid amides 0.594 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 433.249 498 8.301 731126976672141325 731117740932086590 4741 +1 C32H38N2O9 [M + H]+ C32H39N2O9+ Polyketides 0.671 Polycyclic aromatic polyketides 0.280 Aminoglycosides 0.090 Organic acids and derivatives 0.954 Carboxylic acids and derivatives 0.787 Amino acids, peptides, and analogues 0.609 Amino acids and derivatives 0.607 Amino acids and derivatives 0.607 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Ketones; Alcohols and polyols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Acetals; Secondary alcohols; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Methyl esters; Vinylogous acids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 595.266 498 8.306 731127106657817480 731117740974029634 4742 +1 C20H26N2O4 [M + H]+ C20H27N2O4+ Alkaloids 0.689 Lysine alkaloids 0.555 Piperidine alkaloids 0.522 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.998 Amino acids, peptides, and analogues 0.887 Amino acids and derivatives 0.883 Amino acids and derivatives 0.883 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Styrenes; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 359.197 499 8.310 731126977594888216 731117741053721418 4744 +1 C20H20O5 [M + H]+ C20H21O5+ Shikimates and Phenylpropanoids 0.997 Lignans 0.778 Neolignans 0.242 Benzenoids 0.999 Phenols 0.919 Benzenediols 0.719 Catechols 0.639 Catechols 0.639 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Phenols; Catechols; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzenediols; Benzene and substituted derivatives; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 341.139 499 8.310 731127029327434146 731117741015972678 4743 +1 C16H23NO3 [M + H]+ C16H24NO3+ Alkaloids 0.960 Lysine alkaloids 0.182 Piperidine alkaloids 0.239 Benzenoids 0.997 Benzene and substituted derivatives 0.900 Methoxybenzenes 0.880 Dimethoxybenzenes 0.731 Dimethoxybenzenes 0.731 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 278.176 499 8.314 731126972922433516 731117741129218898 4746 +1 C32H38N2O9 [M + Na]+ C32H38N2NaO9+ Polyketides 0.370 Polycyclic aromatic polyketides 0.160 Depsides and depsidones 0.193 Organic acids and derivatives 0.987 Carboxylic acids and derivatives 0.932 Amino acids, peptides, and analogues 0.558 Amino acids and derivatives 0.558 Amino acids and derivatives 0.558 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Ketones; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Vinylogous acids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 617.248 499 8.315 731127153017459931 731117741166967638 4747 +1 C30H36N2O9 [M + H]+ C30H37N2O9+ Amino acids and Peptides 0.802 Oligopeptides 0.181 Depsipeptides 0.030 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.993 Amino acids, peptides, and analogues 0.877 Amino acids and derivatives 0.869 Valine and derivatives 0.574 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Valine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 569.250 499 8.317 731126978106593315 731117741204716378 4748 +5 C26H31N5O3 [M + Na]+ C26H31N5NaO3+ Alkaloids 0.538 Tryptophan alkaloids 0.345 Carboline alkaloids 0.365 Organic acids and derivatives 0.988 Carboxylic acids and derivatives 0.893 Amino acids, peptides, and analogues 0.638 Amino acids and derivatives 0.635 Amino acids and derivatives 0.635 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Organic carbonic acids and derivatives; Carboxylic acid amides; Ureas; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Piperidinecarboxylic acids and derivatives; Benzene and substituted derivatives; Piperidinecarboxamides; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 484.233 499 8.317 731127111439324077 731117741280213858 4750 +3 C15H12ClN3O4 [M + H]+ C15H13ClN3O4+ Alkaloids 0.567 Anthranilic acid alkaloids 0.210 Benzodiazepine alkaloids 0.224 Benzenoids 0.973 Benzene and substituted derivatives 0.721 Halobenzenes 0.503 Halobenzenes 0.503 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl chlorides; Carboxylic acid derivatives; Organochlorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 334.059 499 8.318 731126985081720892 731117741317962598 4751 +2 C10H15BN4O2 [M + H]+ C10H16BN4O2+ Amino acids and Peptides 0.544 Small peptides 0.690 Aminoacids 0.125 Organoheterocyclic compounds 0.892 Pyrrolidines 0.948 N-acylpyrrolidines 0.724 N-acylpyrrolidines 0.724 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Boronic acids; Organometallic compounds; Carboxylic acid amides; Boronic acid derivatives; Organometalloid compounds; Organoboron compounds; N-acylpyrrolidines; Organic salts; Organic oxides; Organic metalloid salts; Organic metal salts; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Alkylboranes; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 234.140 499 8.320 731126986138685509 731117741359905642 4752 +1 C14H17NO2 [M + Na]+ C14H17NNaO2+ Alkaloids 0.689 Small peptides 0.265 Tropane alkaloids 0.457 Organic acids and derivatives 0.872 Carboxylic acids and derivatives 0.860 Amino acids, peptides, and analogues 0.580 Amino acids and derivatives 0.579 Amino acids and derivatives 0.579 Organic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 254.115 499 8.321 731127112303350720 731117741397654382 4753 +1 C11H20N2O2 [M + Na]+ C11H20N2NaO2+ Amino acids and Peptides 0.594 Small peptides 0.605 Aminoacids 0.124 Organic acids and derivatives 0.958 Carboxylic acids and derivatives 0.933 Amino acids, peptides, and analogues 0.842 Amino acids and derivatives 0.839 Amino acids and derivatives 0.839 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 235.142 499 8.322 731127030896103854 731117741473151862 4755 +1 C10H17ClN2O [M + H]+ C10H18ClN2O+ Alkaloids 0.234 Ornithine alkaloids 0.267 Halogenated fatty acids 0.045 Organoheterocyclic compounds 0.973 Pyrrolidines 0.954 N-acylpyrrolidines 0.850 N-acylpyrrolidines 0.850 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Alkyl chlorides; Carboxylic acid derivatives; Organochlorides; Tertiary carboxylic acid amides; Carbonyl compounds; Amines; Alkyl halides; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 217.110 499 8.322 731126989267636305 731117741548649342 4757 +2 C31H51N9O9 [M + Na]+ C31H51N9NaO9+ Amino acids and Peptides 0.972 Oligopeptides 0.993 Cyclic peptides 0.427 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.994 Amino acids, peptides, and analogues 0.974 Peptides 0.553 Peptides 0.553 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Macrolactams; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 716.367 499 8.322 731126992736325738 731117741590592386 4758 +3 C22H35NO12 [M + H]+ C22H36NO12+ Amino acids and Peptides 0.826 Amino acid glycosides 0.975 Cyanogenic glycosides 0.987 Organic oxygen compounds 1.000 Organooxygen compounds 0.998 Carbohydrates and carbohydrate conjugates 0.961 Disaccharides 0.570 Disaccharides 0.570 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 506.224 499 8.323 731126995420680349 731117741632535430 4759 +1 C14H17NO2 [M + H]+ C14H18NO2+ Alkaloids 0.373 Phenylpropanoids (C6-C3) 0.924 Cinnamic acid amides 0.632 Phenylpropanoids and polyketides 0.990 Cinnamic acids and derivatives 0.992 Cinnamic acids and derivatives 0.992 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; N-acylpyrrolidines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 232.133 499 8.324 731126995676532909 731117741674478474 4760 +1 C30H34N2O9 [M + H]+ C30H35N2O9+ Polyketides 0.389 Polycyclic aromatic polyketides 0.260 Depsides and depsidones 0.288 Organic acids and derivatives 0.978 Carboxylic acids and derivatives 0.860 Amino acids, peptides, and analogues 0.686 Amino acids and derivatives 0.686 Alpha amino acids and derivatives 0.500 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Vinylogous acids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 567.234 500 8.330 731127199922362030 731117741712227214 4761 +1 C24H39N5O9 [M + Na]+ C24H39N5NaO9+ Carbohydrates 0.915 Amino acid glycosides 0.238 Cyanogenic glycosides 0.417 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.893 Monosaccharides 0.659 Monosaccharides 0.659 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 564.266 500 8.331 731127018896200025 731117741749975954 4762 +1 C18H29NO2 [M + H]+ C18H30NO2+ Alkaloids 0.986 Tyrosine alkaloids 0.838 Phenylethylamines 0.468 Benzenoids 0.990 Phenols 0.733 Benzenediols 0.396 Catechols 0.555 Catechols 0.555 Organic compounds; Alkyl aryl ethers; Phenols; Catechols; Ethers; Organonitrogen compounds; Organooxygen compounds; Dialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Secondary amines; Aralkylamines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 292.228 500 8.332 731127019533734243 731117741791918998 4763 +1 C15H18O3 [M - H2O + H]+ C15H17O2+ Terpenoids 0.997 Sesquiterpenoids 0.981 Guaiane sesquiterpenoids 0.483 Lipids and lipid-like molecules 0.806 Prenol lipids 0.837 Terpene lactones 0.826 Sesquiterpene lactones 0.733 Sesquiterpene lactones 0.733 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Gamma butyrolactones; Terpene lactones; Sesquiterpene lactones; Sesquiterpenoids; Carbonyl compounds; Tetrahydrofurans; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 229.123 500 8.332 731127025376399746 731117741829667738 4764 +1 C15H20O4 [M - H2O + H]+ C15H19O3+ Terpenoids 0.996 Sesquiterpenoids 0.983 Guaiane sesquiterpenoids 0.254 Lipids and lipid-like molecules 0.847 Prenol lipids 0.856 Terpene lactones 0.753 Sesquiterpene lactones 0.766 Sesquiterpene lactones 0.766 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Ketones; Alcohols and polyols; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Gamma butyrolactones; Terpene lactones; Sesquiterpene lactones; Sesquiterpenoids; Carbonyl compounds; Tetrahydrofurans; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 247.133 500 8.332 731127028715065751 731117741867416478 4765 +1 C19H25NO6 [M + H]+ C19H26NO6+ Amino acids and Peptides 0.626 Phenylpropanoids (C6-C3) 0.910 Cinnamic acid amides 0.635 Phenylpropanoids and polyketides 0.995 Cinnamic acids and derivatives 0.993 Cinnamic acid esters 0.512 Cinnamic acid esters 0.512 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid imides; N-substituted carboxylic acid imides; Carbonyl compounds; Hydropyridines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dicarboximides; Cinnamic acid esters; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 364.176 500 8.333 731127201910462158 731117741905165218 4766 +1 C17H19NO4 [M + H]+ C17H20NO4+ Alkaloids 0.997 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 302.139 500 8.334 731127036663271906 731117741942913958 4767 +1 C18H20N2O4 [M + H]+ C18H21N2O4+ Amino acids and Peptides 0.526 Phenylpropanoids (C6-C3) 0.430 Piperidine alkaloids 0.500 Phenylpropanoids and polyketides 0.764 Cinnamic acids and derivatives 0.854 Cinnamic acid amides 0.511 Cinnamic acid amides 0.511 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 329.150 500 8.339 731127004354547954 731117741984857002 4768 +1 C31H36N2O10 [M - H2O + H]+ C31H35N2O9+ Polyketides 0.569 Polycyclic aromatic polyketides 0.545 Tetracyclines 0.247 Organic acids and derivatives 0.942 Carboxylic acids and derivatives 0.787 Amino acids, peptides, and analogues 0.654 Amino acids and derivatives 0.654 Amino acids and derivatives 0.654 Organic compounds; Amino acids, peptides, and analogues; Naphthalenes; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tertiary amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 579.235 500 8.339 731127042342359533 731117742060354482 4770 +1 C23H33NO3 [M + H]+ C23H34NO3+ Alkaloids 0.843 Meroterpenoids 0.381 Isoquinoline alkaloids 0.316 Organoheterocyclic compounds 0.994 Coumarans 0.769 Coumarans 0.769 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Phenols; Ethers; Organonitrogen compounds; Organooxygen compounds; Cyclic alcohols and derivatives; Secondary alcohols; Benzenoids; Amines; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Coumarans; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 372.254 500 8.339 731127203407828699 731117742022605742 4769 +1 C31H36N2O10 [M + Na]+ C31H36N2NaO10+ Amino acids and Peptides 0.393 Coumarins 0.189 Simple coumarins 0.119 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.993 Amino acids, peptides, and analogues 0.693 Amino acids and derivatives 0.692 N-acyl-alpha amino acids and derivatives 0.593 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; N-arylamides; Fatty Acyls; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 619.227 500 8.341 731127076450439889 731117742098103222 4771 +1 C25H29NO6 [M + H]+ C25H30NO6+ Shikimates and Phenylpropanoids 0.602 Tyrosine alkaloids 0.230 Isoquinoline alkaloids 0.068 Benzenoids 0.998 Phenol ethers 0.873 Anisoles 0.841 Anisoles 0.841 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 440.208 500 8.341 731127406990958220 731117742144240570 4772 +1 C20H25NO4 [M + H]+ C20H26NO4+ Alkaloids 0.731 Lysine alkaloids 0.929 Piperidine alkaloids 0.973 Organoheterocyclic compounds 0.998 Benzodioxoles 0.995 Benzodioxoles 0.995 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 344.186 501 8.349 731127048445071899 731117742186183614 4773 +1 C20H18O4 [M + H]+ C20H19O4+ Shikimates and Phenylpropanoids 0.998 Lignans 0.992 Furofuranoid lignans 0.673 Lignans, neolignans and related compounds 0.873 Furanoid lignans 0.709 Furanoid lignans 0.709 Organic compounds; Organoheterocyclic compounds; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Benzenoids; Furanoid lignans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 323.128 501 8.351 731127071849288378 731117742232320962 4774 +1 C30H34N2O10 [M + Na]+ C30H34N2NaO10+ Alkaloids 0.399 Tyrosine alkaloids 0.524 Isoquinoline alkaloids 0.048 Organic acids and derivatives 0.989 Carboxylic acids and derivatives 0.969 Amino acids, peptides, and analogues 0.517 Amino acids and derivatives 0.517 Amino acids and derivatives 0.517 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Benzamides; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 605.212 501 8.354 731127053536956977 731117742270069702 4775 +1 C30H34N2O10 [M + H]+ C30H35N2O10+ Polyketides 0.457 Macrolides 0.235 Depsides and depsidones 0.146 Organic acids and derivatives 0.996 Carboxylic acids and derivatives 0.968 Amino acids, peptides, and analogues 0.647 Amino acids and derivatives 0.647 Alpha amino acids and derivatives 0.538 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ketones; Alcohols and polyols; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Vinylogous acids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 583.230 501 8.354 731127096021062459 731117742312012746 4776 +1 C9H6N6O [M + H]+ C9H7N6O+ Alkaloids 0.800 Pseudoalkaloids (transamidation) 0.504 Purine alkaloids 0.721 Organoheterocyclic compounds 1.000 Azoles 0.946 Azoles 0.946 Organic compounds; Organoheterocyclic compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 215.068 501 8.356 731127340301523987 731117742349761486 4777 +1 C24H33NO7 [M + H]+ C24H34NO7+ Alkaloids 0.556 Tyrosine alkaloids 0.105 Phenylethylamines 0.013 Benzenoids 0.998 Benzene and substituted derivatives 0.996 Methoxybenzenes 0.991 Dimethoxybenzenes 0.594 Dimethoxybenzenes 0.594 Organic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Fatty Acyls; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 448.234 502 8.367 731127107530232734 731117742425258966 4779 +1 C21H22O6 [M + H]+ C21H23O6+ Shikimates and Phenylpropanoids 0.913 Lignans 0.545 Linear diarylheptanoids 0.175 Phenylpropanoids and polyketides 0.858 Cinnamic acids and derivatives 0.610 Hydroxycinnamic acids and derivatives 0.595 Hydroxycinnamic acid esters 0.585 Coumaric acid esters 0.672 Organic compounds; Lipids and lipid-like molecules; Styrenes; Alkyl aryl ethers; Phenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Coumaric acid esters; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Hydroxycinnamic acid esters; Enoate esters; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 371.150 502 8.368 731127345879948363 731117742463007706 4780 +1 C29H34N2O7 [M + H]+ C29H35N2O7+ Amino acids and Peptides 0.729 Phenylpropanoids (C6-C3) 0.091 Cinnamic acid amides 0.068 Organic acids and derivatives 0.987 Carboxylic acids and derivatives 0.970 Amino acids, peptides, and analogues 0.587 Amino acids and derivatives 0.579 Alpha amino acids and derivatives 0.574 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Styrenes; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 523.245 502 8.370 731127012151759158 731117742500756446 4781 +1 C16H15NO3 [M + H]+ C16H16NO3+ Alkaloids 0.650 Flavonoids 0.508 Chalcones 0.071 Benzenoids 0.998 Benzene and substituted derivatives 0.984 Benzoyl derivatives 0.670 Benzoyl derivatives 0.670 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 270.113 502 8.372 731127015079383373 731117742538505186 4782 +1 C12H22N4O4 [M + Na]+ C12H22N4NaO4+ Amino acids and Peptides 0.950 Small peptides 0.946 Dipeptides 0.435 Organic acids and derivatives 0.982 Carboxylic acids and derivatives 0.973 Amino acids, peptides, and analogues 0.944 Amino acids and derivatives 0.940 Alpha amino acid amides 0.765 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Guanidines; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; Amines; Carboximidamides; Organic 1,3-dipolar compounds; Propargyl-type 1,3-dipolar organic compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Valine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 309.153 502 8.374 731127020481646954 731117742576253926 4783 +1 C26H37NO10 [M + H]+ C26H38NO10+ Alkaloids 0.592 Linear polyketides 0.540 Open-chain polyketides 0.581 Lipids and lipid-like molecules 0.807 Fatty Acyls 0.781 Fatty acid esters 0.611 Fatty acid esters 0.611 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 524.250 503 8.376 731127355552013518 731117742614002666 4784 +1 C27H37N5O5 [M + H]+ C27H38N5O5+ Amino acids and Peptides 0.559 Oligopeptides 0.522 Linear peptides 0.114 Organic acids and derivatives 0.955 Carboxylic acids and derivatives 0.902 Amino acids, peptides, and analogues 0.857 Amino acids and derivatives 0.845 Alpha amino acids and derivatives 0.720 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenethylamines; Amphetamines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 512.286 503 8.377 731127024864694646 731117742655945710 4785 +1 C16H21NO5 [M + H]+ C16H22NO5+ Alkaloids 0.297 Ornithine alkaloids 0.043 Chalcones 0.016 Benzenoids 0.998 Benzene and substituted derivatives 0.975 Benzoic acids and derivatives 0.700 Methoxybenzoic acids and derivatives 0.703 M-methoxybenzoic acids and derivatives 0.562 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Methoxybenzoic acids and derivatives; M-methoxybenzoic acids and derivatives; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 308.150 503 8.378 731127032007594425 731117742693694450 4786 +1 C24H33NO10 [M + H]+ C24H34NO10+ Alkaloids 0.755 Tyrosine alkaloids 0.876 Open-chain polyketides 0.274 Organic nitrogen compounds 1.000 Organonitrogen compounds 0.999 Amines 0.801 Aralkylamines 0.507 Aralkylamines 0.507 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Benzenoids; Amines; Aralkylamines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 496.218 503 8.378 731127147124462783 731117742731443190 4787 +1 C24H34O9 [M + H3N + H]+ C24H38NO9+ Polyketides 0.764 Aromatic polyketides 0.375 Depsides and depsidones 0.491 Benzenoids 0.923 Phenol ethers 0.745 Anisoles 0.717 Anisoles 0.717 Organic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 484.255 503 8.379 731127056611381832 731117742769191930 4788 +5 C11H13F4NO2 [M + H]+ C11H14F4NO2+ Alkaloids 0.361 Monoterpenoids 0.266 Phenylalanine-derived alkaloids 0.255 Benzenoids 0.703 Phenol ethers 0.558 Phenol ethers 0.558 Organic compounds; Ethers; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Alkyl fluorides; Organofluorides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Alkyl halides; Hydrocarbon derivatives; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 268.095 503 8.380 731127034587091411 731117742806940670 4789 +1 C24H34O9 [M + H]+ C24H35O9+ Polyketides 0.743 Aromatic polyketides 0.332 Depsides and depsidones 0.424 Benzenoids 0.838 Phenol ethers 0.598 Anisoles 0.533 Anisoles 0.533 Organic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 467.228 503 8.381 731127057991307886 731117742844689410 4790 +1 C15H25NO2 [M + H]+ C15H26NO2+ Alkaloids 0.684 Lysine alkaloids 0.802 Piperidine alkaloids 0.727 Organoheterocyclic compounds 0.728 Piperidines 0.730 N-acylpiperidines 0.568 N-acylpiperidines 0.568 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 252.196 503 8.382 731127035711164891 731117742882438150 4791 +1 C24H34O9 [M + Na]+ C24H34NaO9+ Polyketides 0.861 Meroterpenoids 0.393 Tetraketide meroterpenoids 0.382 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.877 Alkyl aryl ethers 0.502 Alkyl aryl ethers 0.502 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Alkyl aryl ethers; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 489.210 503 8.382 731127157673137405 731117742920186890 4792 +1 C21H18FN3O4 [M + K]+ C21H18FKN3O4+ Alkaloids 0.917 Anthranilic acid alkaloids 0.905 Acridone alkaloids 0.648 Organoheterocyclic compounds 0.993 Quinolines and derivatives 0.811 Quinolones and derivatives 0.766 Hydroquinolones 0.710 Hydroquinolones 0.710 Organic compounds; Organoheterocyclic compounds; Quinolones and derivatives; Pyridines and derivatives; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Aryl fluorides; Carboxylic acid derivatives; Quinolines and derivatives; Pyridinecarboxylic acids and derivatives; Organofluorides; Tertiary carboxylic acid amides; Hydroquinolines; Hydroquinolones; Benzene and substituted derivatives; Benzenoids; Aryl halides; Vinylogous amides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Haloquinolines; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 434.093 503 8.386 731127144817595556 731117742962129934 4793 +1 C19H15FN2O4 [M + K]+ C19H15FKN2O4+ Alkaloids 0.796 Anthranilic acid alkaloids 0.579 Benzodiazepine alkaloids 0.099 Benzenoids 0.999 Benzene and substituted derivatives 0.874 Halobenzenes 0.767 Fluorobenzenes 0.826 Fluorobenzenes 0.826 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Monocarboxylic acids and derivatives; Organofluorides; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 393.066 503 8.386 731127045139960323 731117742999878674 4794 +1 C17H23NO4 [M + H]+ C17H24NO4+ Alkaloids 0.826 Phenylpropanoids (C6-C3) 0.649 Piperidine alkaloids 0.537 Phenylpropanoids and polyketides 0.986 Cinnamic acids and derivatives 0.989 Cinnamic acids and derivatives 0.989 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 306.171 503 8.387 731127033207165380 731117743041821718 4795 +1 C31H38N2O10 [M + H]+ C31H39N2O10+ Polyketides 0.746 Polycyclic aromatic polyketides 0.694 Anthracyclines 0.233 Organic acids and derivatives 0.969 Carboxylic acids and derivatives 0.767 Amino acids, peptides, and analogues 0.623 Amino acids and derivatives 0.624 Amino acids and derivatives 0.624 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Ketones; Alcohols and polyols; Phenols; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Acetals; Secondary alcohols; Secondary carboxylic acid amides; Tertiary alcohols; Carbonyl compounds; Oxanes; Trialkylamines; Polyols; Benzenoids; Amines; Tertiary amines; Aryl ketones; Vinylogous acids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 599.261 503 8.389 731127120083784740 731117743079570458 4796 +1 C32H38N2O9 [M + H]+ C32H39N2O9+ Polyketides 0.569 Coumarins 0.133 Simple coumarins 0.034 Organic acids and derivatives 0.951 Carboxylic acids and derivatives 0.823 Amino acids, peptides, and analogues 0.587 Amino acids and derivatives 0.586 Amino acids and derivatives 0.586 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 595.266 503 8.390 731128080428413390 731117743121513502 4797 +1 C14H19NO3 [M + H]+ C14H20NO3+ Alkaloids 0.696 Pseudoalkaloids (transamidation) 0.125 Piperidine alkaloids 0.400 Organoheterocyclic compounds 0.993 Benzodioxoles 0.994 Benzodioxoles 0.994 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 250.144 503 8.391 731127045651665422 731117743163456546 4798 +1 C18H16O4 [M - H2O + H]+ C18H15O3+ Shikimates and Phenylpropanoids 0.748 Diarylheptanoids 0.254 Biaryl type diarylheptanoids 0.716 Benzenoids 0.990 Tetralins 0.544 Tetralins 0.544 Organic compounds; Organoheterocyclic compounds; Tetralins; Ketones; Phenols; Organooxygen compounds; Carbonyl compounds; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 279.102 503 8.391 731127857731840688 731117743201205286 4799 +1 C17H23NO3 [M + Na]+ C17H23NNaO3+ Alkaloids 0.987 Lysine alkaloids 0.997 Piperidine alkaloids 0.999 Organoheterocyclic compounds 1.000 Benzodioxoles 0.959 Benzodioxoles 0.959 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 312.158 504 8.393 731127146772141238 731117743314451506 4802 +1 C33H42N2O5 [M + H]+ C33H43N2O5+ Alkaloids 0.913 Tyrosine alkaloids 0.790 Isoquinoline alkaloids 0.551 Organic acids and derivatives 0.883 Carboxylic acids and derivatives 0.882 Amino acids, peptides, and analogues 0.627 Amino acids and derivatives 0.626 Amino acids and derivatives 0.626 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Phenols; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 547.317 504 8.394 731127064509256345 731117743394143290 4804 +2 C15H17FO5 [M + Na]+ C15H17FNaO5+ Shikimates and Phenylpropanoids 0.725 Coumarins 0.279 Simple coumarins 0.182 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.673 Alkyl aryl ethers 0.600 Alkyl aryl ethers 0.600 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organooxygen compounds; Aryl fluorides; Fluorobenzenes; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 319.095 504 8.394 731127149271946451 731117743436086334 4805 +1 C16H19NO2 [M + H]+ C16H20NO2+ Alkaloids 0.890 Lysine alkaloids 0.939 Piperidine alkaloids 0.950 Organoheterocyclic compounds 0.987 Piperidines 0.974 N-acylpiperidines 0.959 N-acylpiperidines 0.959 Organic compounds; Organoheterocyclic compounds; Styrenes; Phenols; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 258.149 504 8.394 731127092334269208 731117743482223682 4806 +1 C17H23NO3 [M + H]+ C17H24NO3+ Alkaloids 0.999 Lysine alkaloids 0.757 Piperidine alkaloids 0.878 Benzenoids 0.999 Phenols 0.820 Methoxyphenols 0.789 Methoxyphenols 0.789 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 290.176 504 8.394 731127093034718003 731117743637412934 4807 +1 C18H16O4 [M + H]+ C18H17O4+ Shikimates and Phenylpropanoids 0.993 Isoflavonoids 0.610 Pterocarpan 0.844 Phenylpropanoids and polyketides 0.551 Isoflavonoids 0.449 Isoflavans 0.495 Isoflavanols 0.661 Isoflavanols 0.661 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Phenols; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Isoflavanols; Benzenoids; 1-benzopyrans; Oxacyclic compounds; Hydrocarbon derivatives; Coumarans; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 297.113 504 8.395 731127100982924113 731117743687744586 4808 +1 C29H30O7 [M + H]+ C29H31O7+ Shikimates and Phenylpropanoids 0.997 Stilbenoids 0.861 Oligomeric stibenes 0.470 Lignans, neolignans and related compounds 0.629 Aryltetralin lignans 0.519 Aryltetralin lignans 0.519 Organic compounds; Alkyl aryl ethers; Phenols; Catechols; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzenediols; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Benzenoids; Aryltetralin lignans; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 491.207 504 8.397 731127222370277297 731117743729687630 4809 +1 C16H11NO3 [M + H]+ C16H12NO3+ Alkaloids 0.998 Tyrosine alkaloids 0.914 Aporphine alkaloids 0.850 Alkaloids and derivatives 0.752 Aristolactams 0.992 Aristolactams 0.992 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Phenanthrenes and derivatives; Alkyl aryl ethers; Phenols; Anisoles; Lactams; Indoles and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Isoindoles and derivatives; Isoindolones; Phenol ethers; Benzenoids; Isoindolines; Aristolactams; Phenanthrols; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 266.082 504 8.399 731127161305404722 731117743771630674 4810 +1 C24H20N2O4 [M + H]+ C24H21N2O4+ Shikimates and Phenylpropanoids 0.691 Flavonoids 0.422 Chalcones 0.166 Organic acids and derivatives 0.993 Carboxylic acids and derivatives 0.987 Amino acids, peptides, and analogues 0.773 Amino acids and derivatives 0.770 N-acyl-alpha amino acids and derivatives 0.571 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ketones; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Benzamides; Hippuric acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl ketones; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Phenylketones; Alkyl-phenylketones; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 401.150 504 8.399 731127231614523411 731117743813573718 4811 +1 C29H33ClN4O5 [M + H]+ C29H34ClN4O5+ Amino acids and Peptides 0.850 Oligopeptides 0.683 Cyclic peptides 0.037 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.993 Amino acids, peptides, and analogues 0.957 Peptides 0.801 Peptides 0.801 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyridines and derivatives; Lactams; Phenethylamines; Amphetamines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Aryl chlorides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Organochlorides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Benzenoids; Indoles; Aryl halides; Fatty Acyls; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 553.222 505 8.414 731127082905473769 731117743855516762 4812 +1 C18H19NO3 [M + H]+ C18H20NO3+ Amino acids and Peptides 0.866 Phenylpropanoids (C6-C3) 0.964 Cinnamic acid amides 0.985 Phenylpropanoids and polyketides 0.925 Cinnamic acids and derivatives 0.961 Hydroxycinnamic acids and derivatives 0.782 Hydroxycinnamic acids and derivatives 0.782 Organic compounds; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 298.145 505 8.416 731127105261114227 731117743931014242 4814 +1 C19H25NO6 [M + H]+ C19H26NO6+ Alkaloids 0.629 Phenylpropanoids (C6-C3) 0.873 Cinnamic acids and derivatives 0.142 Phenylpropanoids and polyketides 0.999 Cinnamic acids and derivatives 0.999 Hydroxycinnamic acids and derivatives 0.883 Coumaric acids and derivatives 0.855 Coumaric acids and derivatives 0.855 Organic compounds; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 364.176 505 8.416 731127237683681388 731117743893265502 4813 +1 C27H40BrN5O9 [M + K]+ C27H40BrKN5O9+ Amino acids and Peptides 0.436 Oligopeptides 0.877 Depsipeptides 0.129 Organic acids and derivatives 0.983 Carboxylic acids and derivatives 0.966 Amino acids, peptides, and analogues 0.787 Amino acids and derivatives 0.774 Amino acids and derivatives 0.774 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Halobenzenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Aryl bromides; Carboxylic acid derivatives; Bromobenzenes; Organobromides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aryl halides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 696.162 505 8.417 731127086613238517 731117744006511718 4815 +1 C29H35N3O8 [M + Na]+ C29H35N3NaO8+ Amino acids and Peptides 0.870 Oligopeptides 0.537 Cyclic peptides 0.103 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.993 Amino acids, peptides, and analogues 0.889 Peptides 0.716 Peptides 0.716 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 576.230 505 8.418 731127257795369228 731117744082009194 4817 +1 C30H34N2O8 [M + Na]+ C30H34N2NaO8+ Alkaloids 0.686 Tyrosine alkaloids 0.227 Isoquinoline alkaloids 0.113 Benzenoids 0.988 Benzene and substituted derivatives 0.849 Methoxybenzenes 0.799 Dimethoxybenzenes 0.511 Dimethoxybenzenes 0.511 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 573.221 505 8.419 731127073136939717 731117744123952238 4819 +2 C30H36O9 [M + K]+ C30H36KO9+ Shikimates and Phenylpropanoids 0.932 Lignans 0.968 Dibenzocyclooctadienes lignans 0.994 Phenylpropanoids and polyketides 0.727 Tannins 0.804 Hydrolyzable tannins 0.852 Hydrolyzable tannins 0.852 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Tannins; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Benzodioxoles; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Lignans, neolignans and related compounds; Dibenzocyclooctadiene lignans; Acetals; Tertiary alcohols; Hydrolyzable tannins; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 579.200 505 8.420 731127165453571384 731117744165895282 4820 +1 C12H17F3N2O2 [M + H]+ C12H18F3N2O2+ Alkaloids 0.531 Anthranilic acid alkaloids 0.119 Aminoacids 0.017 Organic acids and derivatives 0.844 Carboxylic acids and derivatives 0.739 Amino acids, peptides, and analogues 0.525 Amino acids and derivatives 0.524 Amino acids and derivatives 0.524 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Alkyl fluorides; Carboxylic acid derivatives; Organofluorides; Tertiary carboxylic acid amides; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Alkyl halides; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 279.132 505 8.421 731127135845979244 731117744249781370 4822 +1 C30H34N2O8 [M + K]+ C30H34KN2O8+ Amino acids and Peptides 0.607 Macrolides 0.094 Cytochalasan alkaloids 0.030 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.991 Amino acids, peptides, and analogues 0.697 Amino acids and derivatives 0.691 Alpha amino acids and derivatives 0.664 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 589.195 505 8.422 731127103776330599 731117744291724414 4823 +1 C11H8O4 [M + H]+ C11H9O4+ Shikimates and Phenylpropanoids 0.868 Coumarins 0.869 Simple coumarins 0.694 Phenylpropanoids and polyketides 0.657 Coumarins and derivatives 0.621 Coumarins and derivatives 0.621 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Coumarins and derivatives; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Pyranones and derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 205.050 505 8.422 731127106150306685 731117744333667458 4824 +1 C29H35N3O8 [M + H]+ C29H36N3O8+ Amino acids and Peptides 0.726 Oligopeptides 0.646 Depsipeptides 0.090 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.998 Amino acids, peptides, and analogues 0.908 Amino acids and derivatives 0.901 N-acyl-alpha amino acids and derivatives 0.738 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Lactones; Alpha amino acids and derivatives; Phenols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 554.248 505 8.423 731127168322475329 731117744371416198 4825 +1 C28H31N5O7 [M + H]+ C28H32N5O7+ Shikimates and Phenylpropanoids 0.379 Coumarins 0.599 Simple coumarins 0.434 Organic acids and derivatives 0.994 Carboxylic acids and derivatives 0.983 Amino acids, peptides, and analogues 0.954 Peptides 0.559 Peptides 0.559 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Lactones; Alpha amino acids and derivatives; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Coumarins and derivatives; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Peptides; Carboxylic acid amides; Pyranones and derivatives; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Benzene and substituted derivatives; Alpha amino acid amides; Phenol ethers; Benzenoids; N-acylpyrrolidines; 1-benzopyrans; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Proline and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 550.231 505 8.423 731127154019898598 731117744413359242 4826 +1 C30H32N2O8 [M + H]+ C30H33N2O8+ Polyketides 0.461 Aromatic polyketides 0.129 Depsides and depsidones 0.113 Benzenoids 0.998 Phenol ethers 0.904 Anisoles 0.876 Anisoles 0.876 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Lactams; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Pyrrolidones; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Pyrrolidine-2-ones; Aryl ketones; Vinylogous acids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 549.224 506 8.425 731127175649924515 731117744493051026 4828 +1 C14H13NO3 [M + H]+ C14H14NO3+ Alkaloids 0.828 Anthranilic acid alkaloids 0.602 Quinoline alkaloids 0.388 Organoheterocyclic compounds 0.996 Quinolines and derivatives 0.802 Quinolones and derivatives 0.745 Hydroquinolones 0.674 Hydroquinolones 0.674 Organic compounds; Organoheterocyclic compounds; Quinolones and derivatives; Pyrans; Pyridines and derivatives; Benzopyrans; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Quinolines and derivatives; Hydroquinolines; Hydroquinolones; Benzenoids; 1-benzopyrans; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 244.097 506 8.426 731127140031894670 731117744530799766 4829 +1 C15H17NO4 [M + K]+ C15H17KNO4+ Alkaloids 0.445 Lysine alkaloids 0.139 Piperidine alkaloids 0.158 Benzenoids 0.973 Phenol ethers 0.703 Anisoles 0.520 Anisoles 0.520 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 314.080 506 8.429 731127171975714169 731117744572742810 4830 +1 C33H43NO7 [M + H]+ C33H44NO7+ Alkaloids 0.954 Tyrosine alkaloids 0.746 Isoquinoline alkaloids 0.286 Benzenoids 0.992 Phenols 0.899 Benzenediols 0.887 Catechols 0.943 Catechols 0.943 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Catechols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Benzenediols; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 566.312 506 8.429 731127180427236809 731117744614685854 4831 +1 C17H16N2O4 [M + H]+ C17H17N2O4+ Alkaloids 0.931 Nicotinic acid alkaloids 0.459 Pyridine alkaloids 0.463 Organoheterocyclic compounds 0.996 Pyridines and derivatives 0.984 Pyridinecarboxylic acids and derivatives 0.793 Pyridinecarboxylic acids and derivatives 0.793 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Ketones; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Pyridinecarboxylic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methyl esters; Aryl ketones; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 313.119 506 8.431 731127182046238165 731117744660823202 4832 +1 C15H17NO4 [M + Na]+ C15H17NNaO4+ Alkaloids 0.626 Tyrosine alkaloids 0.546 Cinnamic acid amides 0.096 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Ethers 0.678 Alkyl aryl ethers 0.573 Alkyl aryl ethers 0.573 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 298.106 506 8.434 731127115511993324 731117744698571942 4833 +1 C15H17NO4 [M + H]+ C15H18NO4+ Shikimates and Phenylpropanoids 0.495 Coumarins 0.401 Simple coumarins 0.407 Benzenoids 0.975 Benzenoids 0.975 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Benzenoids; Tertiary amines; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 276.124 506 8.438 731127182511805920 731117744748903594 4834 +1 C31H35NO8 [M + H]+ C31H36NO8+ Alkaloids 0.849 Tyrosine alkaloids 0.656 Isoquinoline alkaloids 0.282 Benzenoids 0.999 Phenol ethers 0.995 Anisoles 0.992 Anisoles 0.992 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 550.245 507 8.442 731127118276039693 731117744790846638 4835 +1 C16H21NO5 [M + Na]+ C16H21NNaO5+ Alkaloids 0.823 Tyrosine alkaloids 0.434 Phenylethylamines 0.145 Benzenoids 0.974 Phenol ethers 0.895 Anisoles 0.866 Anisoles 0.866 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 330.132 507 8.443 731127189373687358 731117744828595378 4836 +1 C18H21NO3 [M + H]+ C18H22NO3+ Alkaloids 0.997 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 300.160 507 8.445 731127138446447736 731117744870538422 4837 +2 C10H14N6O5 [M + H]+ C10H15N6O5+ Carbohydrates 0.924 Nucleosides 0.927 Purine nucleosides 0.738 Organic oxygen compounds 1.000 Organooxygen compounds 0.975 Carbohydrates and carbohydrate conjugates 0.452 Glycosyl compounds 0.321 Glycosylamines 0.521 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Imidazoles; Alcohols and polyols; Purines and purine derivatives; Organic acids and derivatives; Organonitrogen compounds; Nucleosides, nucleotides, and analogues; Organooxygen compounds; Azoles; Diazines; Secondary alcohols; Imidazopyrimidines; Glycosylamines; Substituted imidazoles; N-substituted imidazoles; Amines; Primary amines; Organic 1,3-dipolar compounds; Propargyl-type 1,3-dipolar organic compounds; Vinylogous amides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 299.109 507 8.452 731127117273601027 731117744950230206 4839 +1 C16H21NO3 [M + H]+ C16H22NO3+ Alkaloids 0.929 Lysine alkaloids 0.838 Piperidine alkaloids 0.807 Organoheterocyclic compounds 0.999 Benzodioxoles 0.994 Benzodioxoles 0.994 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 276.160 507 8.452 731127176321013179 731117744987978946 4840 +1 C15H18O4 [M + H]+ C15H19O4+ Terpenoids 0.996 Sesquiterpenoids 0.969 Guaiane sesquiterpenoids 0.400 Lipids and lipid-like molecules 0.831 Prenol lipids 0.830 Terpene lactones 0.816 Sesquiterpene lactones 0.771 Sesquiterpene lactones 0.771 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Gamma butyrolactones; Terpene lactones; Sesquiterpene lactones; Sesquiterpenoids; Carbonyl compounds; Tetrahydrofurans; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 263.128 507 8.453 731127196579501708 731117745029921990 4841 +1 C17H27N [M + H]+ C17H28N+ Terpenoids 0.856 Diterpenoids 0.389 Cycloamphilectane diterpenoids 0.170 Lipids and lipid-like molecules 0.920 Prenol lipids 0.861 Prenol lipids 0.861 Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Organonitrogen compounds; Amines; Hydrocarbon derivatives; Organopnictogen compounds; Organic nitrogen compounds; Chemical entities 246.222 507 8.457 731127177155679683 731117745109613774 4843 +1 C15H16O2 [M + H]+ C15H17O2+ Terpenoids 0.994 Sesquiterpenoids 0.953 Germacrane sesquiterpenoids 0.317 Lipids and lipid-like molecules 0.661 Prenol lipids 0.662 Terpene lactones 0.709 Sesquiterpene lactones 0.520 Sesquiterpene lactones 0.520 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Gamma butyrolactones; Terpene lactones; Sesquiterpene lactones; Sesquiterpenoids; Carbonyl compounds; Tetrahydrofurans; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 229.123 507 8.457 731127144503022745 731117745147362514 4844 +1 C21H27NO4 [M + H]+ C21H28NO4+ Alkaloids 0.996 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 358.202 507 8.458 731127209481180924 731117745185111254 4845 +1 C20H22O5 [M + H]+ C20H23O5+ Shikimates and Phenylpropanoids 1.000 Lignans 0.994 Furanoid lignans 0.825 Lignans, neolignans and related compounds 0.909 Lignans, neolignans and related compounds 0.909 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 343.155 507 8.458 731127125486048316 731117745231248602 4846 +1 C14H17NO [M + H]+ C14H18NO+ Alkaloids 0.984 Lysine alkaloids 0.721 Tropane alkaloids 0.770 Benzenoids 0.987 Benzene and substituted derivatives 0.952 Benzene and substituted derivatives 0.952 Organic compounds; Organoheterocyclic compounds; Ketones; Piperidines; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 216.139 507 8.458 731127158495220999 731117745268997342 4847 +1 C14H17NO2 [M + H]+ C14H18NO2+ Alkaloids 0.787 Ornithine alkaloids 0.555 Pyrrolidine alkaloids 0.502 Benzenoids 0.999 Phenol ethers 0.995 Anisoles 0.991 Anisoles 0.991 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; N-acylpyrrolidines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 232.134 508 8.458 731127125691569223 731117745310940386 4848 +1 C16H21NO3 [M + Na]+ C16H21NNaO3+ Amino acids and Peptides 0.461 Small peptides 0.070 Tropane alkaloids 0.023 Organic acids and derivatives 0.996 Carboxylic acids and derivatives 0.986 Amino acids, peptides, and analogues 0.538 Amino acids and derivatives 0.534 Amino acids and derivatives 0.534 Organic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 298.142 508 8.459 731127160265217307 731117745348689126 4849 +1 C18H23NO5 [M + H]+ C18H24NO5+ Amino acids and Peptides 0.760 Phenylpropanoids (C6-C3) 0.945 Cinnamic acid amides 0.707 Phenylpropanoids and polyketides 0.929 Cinnamic acids and derivatives 0.959 Cinnamic acid esters 0.769 Cinnamic acid esters 0.769 Organic compounds; Lipids and lipid-like molecules; Styrenes; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 334.166 508 8.460 731127126597538891 731117745390632170 4850 +1 C23H31NO2 [M + H]+ C23H32NO2+ Alkaloids 0.993 Tyrosine alkaloids 0.998 Isoquinoline alkaloids 0.976 Organoheterocyclic compounds 0.687 Tetrahydroisoquinolines 0.833 Tetrahydroisoquinolines 0.833 Organic compounds; Organoheterocyclic compounds; Phenols; Catechols; Organonitrogen compounds; Organooxygen compounds; Benzenediols; Dialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Secondary amines; Tetrahydroisoquinolines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 354.243 508 8.460 731127174207083926 731117745428380910 4851 +1 C14H19NO2 [M + H]+ C14H20NO2+ Alkaloids 0.240 Phenylpropanoids (C6-C3) 0.364 Cinnamic acid amides 0.437 Lipids and lipid-like molecules 0.763 Fatty Acyls 0.615 Fatty amides 0.701 N-acyl amines 0.536 N-acyl amines 0.536 Organic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Fatty Acyls; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 234.149 508 8.460 731127210462648071 731117745470323954 4852 +1 C16H19NO3 [M + H]+ C16H20NO3+ Alkaloids 0.934 Lysine alkaloids 0.966 Piperidine alkaloids 0.982 Organoheterocyclic compounds 0.997 Piperidines 0.969 N-acylpiperidines 0.965 N-acylpiperidines 0.965 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 274.144 508 8.461 731127155127194865 731117745508072694 4853 +1 C15H24O [M - H2O + H]+ C15H23+ Terpenoids 0.996 Sesquiterpenoids 0.950 Caryophyllane sesquiterpenoids 0.152 Lipids and lipid-like molecules 0.865 Prenol lipids 0.878 Sesquiterpenoids 0.632 Sesquiterpenoids 0.632 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 203.180 508 8.462 731127145446741169 731117745550015738 4854 +1 C18H23NO5 [M + Na]+ C18H23NNaO5+ Alkaloids 0.874 Phenylpropanoids (C6-C3) 0.675 Cinnamic acid amides 0.400 Phenylpropanoids and polyketides 0.774 Cinnamic acids and derivatives 0.768 Cinnamic acids and derivatives 0.768 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Alcohols and polyols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 356.147 508 8.463 731127158973371664 731117745587764478 4855 +1 C33H47NO8 [M + H]+ C33H48NO8+ Alkaloids 0.915 Tyrosine alkaloids 0.392 Pyridine alkaloids 0.098 Benzenoids 0.986 Phenols 0.934 Benzenediols 0.896 Catechols 0.922 Catechols 0.922 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Phenols; Catechols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Benzenediols; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 586.339 508 8.463 731127174068671876 731117745625513218 4856 +2 C34H32N6O6 [M + H]+ C34H33N6O6+ Alkaloids 0.689 Anthranilic acid alkaloids 0.116 Benzodiazepine alkaloids 0.037 Benzenoids 0.996 Phenol ethers 0.930 Anisoles 0.911 Anisoles 0.911 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Alkyl aryl ethers; Anisoles; Lactams; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 621.245 508 8.469 731127306117946054 731117745667456262 4857 +1 C29H31NO8 [M + H]+ C29H32NO8+ Shikimates and Phenylpropanoids 0.507 Coumarins 0.176 Isoquinoline alkaloids 0.100 Benzenoids 0.999 Phenol ethers 0.860 Anisoles 0.834 Anisoles 0.834 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl ketones; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 522.213 508 8.471 731127187809211955 731117745705205002 4858 +1 C33H45NO7 [M + H]+ C33H46NO7+ Alkaloids 0.404 Tyrosine alkaloids 0.207 Isocoumarins 0.070 Benzenoids 0.992 Phenols 0.952 Benzenediols 0.976 Catechols 0.993 N-acyldopamines 0.620 Organic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Phenols; Catechols; Catecholamines and derivatives; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Benzenediols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; N-acyldopamines; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 568.328 508 8.473 731127168892900684 731117745747148046 4859 +2 C33H36N6O5 [M + H]+ C33H37N6O5+ Alkaloids 0.893 Tryptophan alkaloids 0.165 Carboline alkaloids 0.095 Organic acids and derivatives 0.952 Carboxylic acids and derivatives 0.920 Amino acids, peptides, and analogues 0.675 Amino acids and derivatives 0.671 Amino acids and derivatives 0.671 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Lactams; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 597.281 509 8.476 731127877524761494 731117745789091090 4860 +1 C31H34N2O8 [M + H]+ C31H35N2O8+ Polyketides 0.243 Flavonoids 0.034 Isoquinoline alkaloids 0.019 Organoheterocyclic compounds 0.996 Benzopyrans 0.570 1-benzopyrans 0.610 1-benzopyrans 0.610 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzofurans; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Tertiary carboxylic acid amides; Carbonyl compounds; Piperidinecarboxylic acids and derivatives; Benzene and substituted derivatives; Phenol ethers; Piperidinecarboxylic acids; Benzenoids; 1-benzopyrans; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 563.240 509 8.476 731127196524975745 731117745826839830 4861 +2 C17H24N2O4 [M + H]+ C17H25N2O4+ Amino acids and Peptides 0.970 Small peptides 0.846 Dipeptides 0.644 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.996 Amino acids, peptides, and analogues 0.893 Amino acids and derivatives 0.886 N-acyl-alpha amino acids and derivatives 0.690 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 321.181 509 8.477 731127308076686046 731117745864588570 4862 +1 C17H23NO5 [M + H]+ C17H24NO5+ Alkaloids 0.543 Phenylpropanoids (C6-C3) 0.478 Cinnamic acid amides 0.063 Phenylpropanoids and polyketides 0.380 Cinnamic acids and derivatives 0.603 Cinnamic acids and derivatives 0.603 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; N-acylpyrrolidines; N-alkylpyrrolidines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 322.166 509 8.483 731127213235083037 731117745944280354 4864 +1 C15H20N2O4 [M + H]+ C15H21N2O4+ Amino acids and Peptides 0.864 Small peptides 0.782 Dipeptides 0.408 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.997 Amino acids, peptides, and analogues 0.874 Amino acids and derivatives 0.870 Alpha amino acids and derivatives 0.648 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Lactams; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 293.150 509 8.485 731127198072673943 731117745986223398 4865 +1 C12H12O4 [M + H]+ C12H13O4+ Shikimates and Phenylpropanoids 0.967 Coumarins 0.635 Simple coumarins 0.249 Organoheterocyclic compounds 0.828 Benzopyrans 0.601 1-benzopyrans 0.584 1-benzopyrans 0.584 Organic compounds; Organoheterocyclic compounds; Styrenes; Lactones; Benzopyrans; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Pyranones and derivatives; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 221.081 509 8.488 731127171313014125 731117746023972138 4866 +1 C33H47NO6 [M + H]+ C33H48NO6+ Alkaloids 0.784 Tyrosine alkaloids 0.609 Isoquinoline alkaloids 0.117 Benzenoids 0.990 Phenols 0.913 Benzenediols 0.515 Catechols 0.564 Catechols 0.564 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Alcohols and polyols; Phenols; Catechols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Benzenediols; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 554.348 509 8.488 731127291773426142 731117746065915182 4867 +1 C17H19NO3 [M + H]+ C17H20NO3+ Alkaloids 0.998 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 286.145 509 8.489 731127171279459683 731117746099469618 4868 +1 C16H19NO5 [M + H]+ C16H20NO5+ Amino acids and Peptides 0.579 Phenylpropanoids (C6-C3) 0.933 Cinnamic acid amides 0.868 Phenylpropanoids and polyketides 0.985 Cinnamic acids and derivatives 0.978 Cinnamic acids and derivatives 0.978 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyridines and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid imides; N-substituted carboxylic acid imides; Carbonyl compounds; Hydropyridines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dicarboximides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 306.134 509 8.491 731127176258098609 731117746141412662 4869 +1 C16H19NO5 [M + Na]+ C16H19NNaO5+ Amino acids and Peptides 0.678 Phenylpropanoids (C6-C3) 0.846 Cinnamic acid amides 0.705 Phenylpropanoids and polyketides 0.787 Cinnamic acids and derivatives 0.864 Cinnamic acids and derivatives 0.864 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 328.116 509 8.491 731127182759269862 731117746179161402 4870 +4 C19H12FN3O3 [M + K]+ C19H12FKN3O3+ Alkaloids 0.765 Anthranilic acid alkaloids 0.229 Benzodiazepine alkaloids 0.133 Benzenoids 1.000 Benzene and substituted derivatives 0.996 Methoxybenzenes 0.971 Dimethoxybenzenes 0.710 Dimethoxybenzenes 0.710 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Triazoles; Alkyl aryl ethers; Anisoles; Ethers; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Aryl fluorides; Fluorobenzenes; Organofluorides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 388.049 510 8.495 731127183807845886 731117746216910142 4871 +1 C17H21NO2 [M + H]+ C17H22NO2+ Alkaloids 0.987 Tyrosine alkaloids 0.325 Isoquinoline alkaloids 0.166 Benzenoids 0.993 Phenols 0.904 1-hydroxy-2-unsubstituted benzenoids 0.924 1-hydroxy-2-unsubstituted benzenoids 0.924 Organic compounds; Organoheterocyclic compounds; Phenols; Pyrrolidines; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 272.165 510 8.495 731127263679977796 731117746258853186 4872 +5 C18H11NO4 [M + H]+ C18H12NO4+ Alkaloids 0.983 Tyrosine alkaloids 0.945 Aporphine alkaloids 0.336 Organoheterocyclic compounds 0.994 Quinolines and derivatives 0.630 Benzoquinolines 0.506 Benzoquinolines 0.506 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Quinolines and derivatives; Benzoquinolines; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 306.077 510 8.496 731127187620468272 731117746296601926 4873 +1 C19H26N2O2 [M + H]+ C19H27N2O2+ Amino acids and Peptides 0.937 Phenylpropanoids (C6-C3) 0.902 Cinnamic acid amides 0.831 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.908 Amino acids and derivatives 0.905 Amino acids and derivatives 0.905 Organic compounds; Amino acids, peptides, and analogues; Styrenes; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Cinnamic acid amides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 315.208 510 8.497 731127264594336080 731117746334350666 4874 +1 C17H12ClN3O6 [M + H]+ C17H13ClN3O6+ Alkaloids 0.818 Anthranilic acid alkaloids 0.245 Quinazoline alkaloids 0.020 Benzenoids 1.000 Benzene and substituted derivatives 0.975 Methoxybenzenes 0.948 Dimethoxybenzenes 0.607 Dimethoxybenzenes 0.607 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Aryl chlorides; Organochlorides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 390.049 510 8.498 731127183640073713 731117746372099406 4875 +1 C16H18N2O6S [M + K]+ C16H18KN2O6S+ Amino acids and Peptides 0.481 Phenylpropanoids (C6-C3) 0.127 Simple coumarins 0.103 Benzenoids 0.997 Benzene and substituted derivatives 0.947 Methoxybenzenes 0.966 Dimethoxybenzenes 0.887 Dimethoxybenzenes 0.887 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organosulfonic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Monocarboxylic acids and derivatives; Sulfonyls; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 405.051 510 8.502 731127184889976328 731117746489539930 4878 +1 C13H19NO3 [M + H]+ C13H20NO3+ Alkaloids 0.355 Tyrosine alkaloids 0.308 Phenylethylamines 0.595 Benzenoids 0.908 Benzene and substituted derivatives 0.829 Benzene and substituted derivatives 0.829 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 238.144 510 8.502 731127201876907716 731117746531482974 4879 +1 C17H18N2O7S [M + K]+ C17H18KN2O7S+ Shikimates and Phenylpropanoids 0.523 Phenylpropanoids (C6-C3) 0.194 Simple coumarins 0.052 Phenylpropanoids and polyketides 0.655 Cinnamic acids and derivatives 0.659 Cinnamic acids and derivatives 0.659 Organic compounds; Organosulfur compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organosulfonic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Cinnamic acids and derivatives; Sulfonyls; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Benzenesulfonyl compounds; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 433.046 510 8.502 731127213876811560 731117746573426018 4880 +1 C25H39NO7 [M + H]+ C25H40NO7+ Alkaloids 0.875 Tyrosine alkaloids 0.693 Open-chain polyketides 0.353 Lipids and lipid-like molecules 0.584 Fatty Acyls 0.575 Fatty Acyls 0.575 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 466.281 510 8.502 731127187490444829 731117746611174758 4881 +1 C16H16NO4 [M + H]+ C16H17NO4+ Amino acids and Peptides 0.822 Phenylpropanoids (C6-C3) 0.942 Cinnamic acid amides 0.937 Phenylpropanoids and polyketides 0.905 Cinnamic acids and derivatives 0.918 Cinnamic acid amides 0.503 Cinnamic acid amides 0.503 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 287.116 510 8.503 731127191953184330 731117746653117802 4882 +2 C11H12O3 [M + Na]+ C11H12NaO3+ Shikimates and Phenylpropanoids 0.560 Phenylpropanoids (C6-C3) 0.741 Cinnamic acids and derivatives 0.662 Benzenoids 0.859 Benzene and substituted derivatives 0.638 Benzene and substituted derivatives 0.638 Organic compounds; Benzene and substituted derivatives; Benzenoids; Hydrocarbons; Hydrocarbon derivatives; Unsaturated hydrocarbons; Chemical entities 215.068 510 8.503 731127217878177658 731117746690866542 4883 +1 C16H17NO4 [M + K]+ C16H17KNO4+ Amino acids and Peptides 0.822 Phenylpropanoids (C6-C3) 0.879 Cinnamic acid amides 0.943 Phenylpropanoids and polyketides 0.760 Cinnamic acids and derivatives 0.653 Cinnamic acid amides 0.570 Cinnamic acid amides 0.570 Organic compounds; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 326.080 510 8.504 731127313692859179 731117746737003890 4884 +1 C23H32O7 [M + Na]+ C23H32NaO7+ Terpenoids 0.536 Steroids 0.216 Cardenolides 0.223 Lipids and lipid-like molecules 0.741 Lipids and lipid-like molecules 0.741 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Cyclic alcohols and derivatives; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Polyols; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 443.205 510 8.504 731127216091404099 731117746778946934 4885 +1 C16H17NO4 [M + Na]+ C16H17NNaO4+ Amino acids and Peptides 0.948 Phenylpropanoids (C6-C3) 0.982 Cinnamic acid amides 0.980 Phenylpropanoids and polyketides 0.956 Cinnamic acids and derivatives 0.958 Cinnamic acids and derivatives 0.958 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid imides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dicarboximides; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 310.106 510 8.506 731127185141634578 731117746867027326 4887 +1 C16H17NO4 [M + H]+ C16H18NO4+ Amino acids and Peptides 0.954 Phenylpropanoids (C6-C3) 0.997 Cinnamic acid amides 0.998 Phenylpropanoids and polyketides 0.982 Cinnamic acids and derivatives 0.993 Cinnamic acid amides 0.787 Cinnamic acid amides 0.787 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid imides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Dicarboximides; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 288.124 510 8.506 731127216762492772 731117746825084282 4886 +1 C15H20O4 [M + H]+ C15H21O4+ Terpenoids 0.657 Sesquiterpenoids 0.564 Bisabolane sesquiterpenoids 0.168 Benzenoids 0.900 Phenol ethers 0.793 Anisoles 0.762 Anisoles 0.762 Organic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Primary alcohols; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 265.144 510 8.508 731127192750102100 731117746913164674 4888 +1 C15H17NO2 [M + H]+ C15H18NO2+ Alkaloids 0.908 Lysine alkaloids 0.394 Piperidine alkaloids 0.359 Benzenoids 0.881 Benzenoids 0.881 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 244.133 511 8.513 731127357464616186 731117746950913414 4889 +1 C24H35NO7 [M + H]+ C24H36NO7+ Alkaloids 0.778 Lysine alkaloids 0.247 Piperidine alkaloids 0.192 Organoheterocyclic compounds 0.901 Benzodioxoles 0.920 Benzodioxoles 0.920 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 450.249 511 8.515 731127195296044650 731117746988662154 4890 +1 C33H36N2O9 [M + Na]+ C33H36N2NaO9+ Alkaloids 0.744 Tyrosine alkaloids 0.291 Isoquinoline alkaloids 0.039 Benzenoids 0.994 Phenol ethers 0.810 Anisoles 0.735 Anisoles 0.735 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 627.232 511 8.516 731127193278584415 731117747026410894 4891 +1 C14H18O4 [M + H]+ C14H19O4+ Shikimates and Phenylpropanoids 0.374 Coumarins 0.169 Isocoumarins 0.127 Benzenoids 0.990 Phenol ethers 0.910 Anisoles 0.913 Anisoles 0.913 Organic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl ketones; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 251.128 511 8.518 731127220621252518 731117747064159634 4892 +1 C23H28O7 [M + H]+ C23H29O7+ Shikimates and Phenylpropanoids 0.999 Lignans 0.999 Furanoid lignans 0.894 Lignans, neolignans and related compounds 0.917 Furanoid lignans 0.919 Tetrahydrofuran lignans 0.578 7,7'-epoxylignans 0.665 7,7'-epoxylignans 0.665 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 417.192 511 8.519 731127220197627803 731117747219348890 4896 +1 C22H28O7 [M + H]+ C22H29O7+ Shikimates and Phenylpropanoids 0.999 Lignans 1.000 Furanoid lignans 0.855 Lignans, neolignans and related compounds 0.958 Furanoid lignans 0.909 Tetrahydrofuran lignans 0.585 7,7'-epoxylignans 0.684 7,7'-epoxylignans 0.684 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Acetals; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 405.191 511 8.519 731127200769611449 731117747261291934 4897 +1 C20H23NO8S [M + H]+ C20H24NO8S+ Amino acids and Peptides 0.383 Macrolides 0.121 Menthane monoterpenoids 0.080 Organic acids and derivatives 0.973 Carboxylic acids and derivatives 0.939 Amino acids, peptides, and analogues 0.832 Amino acids and derivatives 0.834 Cysteine and derivatives 0.806 Organic compounds; Organosulfur compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Sulfenyl compounds; Organic oxides; Hydrocarbon derivatives; Cysteine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 438.122 511 8.519 731127195988104822 731117747303234978 4898 +1 C22H26O6 [M - H2O + H]+ C22H25O5+ Shikimates and Phenylpropanoids 0.999 Lignans 0.999 Furanoid lignans 0.813 Lignans, neolignans and related compounds 0.944 Furanoid lignans 0.929 Tetrahydrofuran lignans 0.590 Tetrahydrofuran lignans 0.590 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Acetals; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 369.170 511 8.520 731127226195482590 731117747340983718 4899 +3 C26H33N5O4 [M + H]+ C26H34N5O4+ Alkaloids 0.524 Tyrosine alkaloids 0.157 Isoquinoline alkaloids 0.084 Benzenoids 0.997 Phenol ethers 0.981 Anisoles 0.970 Anisoles 0.970 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Azoles; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 480.260 511 8.520 731127206570333927 731117747382926762 4900 +1 C32H38N2O8 [M + H]+ C32H39N2O8+ Polyketides 0.291 Tyrosine alkaloids 0.211 Isoquinoline alkaloids 0.167 Organoheterocyclic compounds 0.932 Benzodioxoles 0.557 Benzodioxoles 0.557 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 579.271 511 8.521 731127233950750773 731117747429064110 4901 +1 C34H45N3O8 [M + H]+ C34H46N3O8+ Amino acids and Peptides 0.292 Tyrosine alkaloids 0.112 Isoquinoline alkaloids 0.101 Organic acids and derivatives 0.949 Carboxylic acids and derivatives 0.852 Amino acids, peptides, and analogues 0.655 Amino acids and derivatives 0.651 Amino acids and derivatives 0.651 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 624.329 511 8.521 731127310370970355 731117747466812850 4902 +1 C22H28O7 [M - H2O + H]+ C22H27O6+ Shikimates and Phenylpropanoids 0.999 Lignans 0.999 Furanoid lignans 0.927 Lignans, neolignans and related compounds 0.955 Furanoid lignans 0.901 Tetrahydrofuran lignans 0.693 7,7'-epoxylignans 0.694 7,7'-epoxylignans 0.694 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Acetals; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 387.181 511 8.521 731127318776355705 731117747508755894 4903 +1 C22H28O7 [M + H3N + H]+ C22H32NO7+ Shikimates and Phenylpropanoids 0.999 Lignans 1.000 Furanoid lignans 0.770 Lignans, neolignans and related compounds 0.959 Furanoid lignans 0.910 Tetrahydrofuran lignans 0.568 7,7'-epoxylignans 0.611 7,7'-epoxylignans 0.611 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Acetals; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 422.218 511 8.522 731127214732449588 731117747550698938 4904 +1 C22H28O7 [M + Na]+ C22H28NaO7+ Shikimates and Phenylpropanoids 0.901 Lignans 0.909 Dibenzylbutane lignans 0.334 Lignans, neolignans and related compounds 0.629 Lignans, neolignans and related compounds 0.629 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 427.174 511 8.522 731127198248834723 731117747592641982 4905 +1 C18H23NO4 [M + Na]+ C18H23NNaO4+ Alkaloids 0.918 Ornithine alkaloids 0.356 Tropane alkaloids 0.216 Benzenoids 0.867 Benzene and substituted derivatives 0.704 Benzene and substituted derivatives 0.704 Organic compounds; Organoheterocyclic compounds; Ketones; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 340.152 511 8.523 731127236991621206 731117747630390722 4906 +1 C18H23NO4 [M + H]+ C18H24NO4+ Alkaloids 0.996 Lysine alkaloids 0.986 Piperidine alkaloids 0.947 Alkaloids and derivatives 0.622 Alkaloids and derivatives 0.622 Organic compounds; Organoheterocyclic compounds; Piperidines; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 318.171 511 8.523 731127222823262140 731117747672333766 4907 +1 C18H21NO4 [M + H]+ C18H22NO4+ Alkaloids 0.945 Lysine alkaloids 0.923 Piperidine alkaloids 0.848 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 316.155 511 8.523 731127232151394334 731117747718471114 4908 +1 C31H36N2O10 [M - H2O + H]+ C31H35N2O9+ Polyketides 0.466 Polycyclic aromatic polyketides 0.514 Tetracyclines 0.084 Benzenoids 0.992 Phenol ethers 0.856 Anisoles 0.871 Anisoles 0.871 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tertiary amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 579.235 511 8.524 731127216468891470 731117747756219854 4909 +1 C21H24O5 [M + H]+ C21H25O5+ Shikimates and Phenylpropanoids 0.999 Lignans 0.984 Furanoid lignans 0.842 Lignans, neolignans and related compounds 0.622 Lignans, neolignans and related compounds 0.622 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 357.170 511 8.525 731127208067700465 731117747802357202 4910 +1 C22H28O7 [M + K]+ C22H28KO7+ Shikimates and Phenylpropanoids 0.994 Lignans 0.996 Dibenzylbutane lignans 0.438 Lignans, neolignans and related compounds 0.901 Furanoid lignans 0.636 Furanoid lignans 0.636 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Acetals; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 443.147 512 8.525 731127227915147261 731117747844300246 4911 +1 C31H36N2O10 [M + Na]+ C31H36N2NaO10+ Polyketides 0.469 Macrolides 0.537 Isocoumarins 0.090 Benzenoids 0.950 Benzene and substituted derivatives 0.780 Benzoic acids and derivatives 0.648 Benzoic acids and derivatives 0.648 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Phenols; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 619.227 512 8.526 731127337873021916 731117747882048986 4912 +1 C18H21NO6 [M + H]+ C18H22NO6+ Amino acids and Peptides 0.548 Phenylpropanoids (C6-C3) 0.952 Cinnamic acid amides 0.459 Phenylpropanoids and polyketides 0.996 Cinnamic acids and derivatives 0.999 Hydroxycinnamic acids and derivatives 0.815 Coumaric acids and derivatives 0.808 Coumaric acids and derivatives 0.808 Organic compounds; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 348.145 512 8.526 731127217119008623 731117747919797726 4913 +1 C18H21NO6 [M + Na]+ C18H21NNaO6+ Alkaloids 0.730 Phenylpropanoids (C6-C3) 0.781 Cinnamic acid amides 0.522 Phenylpropanoids and polyketides 0.912 Cinnamic acids and derivatives 0.962 Cinnamic acid esters 0.772 Cinnamic acid esters 0.772 Organic compounds; Lipids and lipid-like molecules; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 370.127 512 8.528 731127212991813394 731117747957546466 4914 +1 C21H29NO4 [M + H]+ C21H30NO4+ Alkaloids 0.854 Lysine alkaloids 0.966 Piperidine alkaloids 0.970 Organoheterocyclic compounds 0.984 Benzodioxoles 0.977 Benzodioxoles 0.977 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 360.217 512 8.529 731127219371349904 731117747995295206 4915 +1 C14H15NO3 [M + H]+ C14H16NO3+ Alkaloids 0.858 Lysine alkaloids 0.648 Piperidine alkaloids 0.520 Benzenoids 0.983 Phenol ethers 0.765 Anisoles 0.584 Anisoles 0.584 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Lactams; Delta lactams; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Pyrrolidones; Piperidinones; Piperidinediones; Carboxylic acid imides; N-unsubstituted carboxylic acid imides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Pyrrolidine-2-ones; Dicarboximides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 246.113 512 8.529 731127232709236777 731117748037238250 4916 +1 C13H24N4O3 [M + Na]+ C13H24N4NaO3+ Alkaloids 0.542 Small peptides 0.449 Imidazole alkaloids 0.247 Organoheterocyclic compounds 0.982 Piperidines 0.887 Piperidines 0.887 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 307.174 512 8.530 731127216695383897 731117748074986990 4917 +1 C16H15NO3 [M + H]+ C16H16NO3+ Alkaloids 0.731 Anthranilic acid alkaloids 0.392 Anthranillic acid derivatives 0.785 Benzenoids 1.000 Benzene and substituted derivatives 0.999 Anilides 0.883 Aromatic anilides 0.894 Benzanilides 0.913 Organic compounds; Benzoic acids and derivatives; Benzamides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Anilides; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Aromatic anilides; Benzanilides; Chemical entities 270.113 512 8.531 731127229194409992 731117748112735730 4918 +1 C43H54O13 [M + H]+ C43H55O13+ Shikimates and Phenylpropanoids 0.999 Lignans 0.999 Furofuranoid lignans 0.782 Lignans, neolignans and related compounds 0.967 Furanoid lignans 0.958 Tetrahydrofuran lignans 0.557 7,7'-epoxylignans 0.517 7,7'-epoxylignans 0.517 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Acetals; Furofurans; Dibenzylbutane lignans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 779.364 512 8.532 731127357804354823 731117748154678774 4919 +1 C12H16N8O3 [M + H]+ C12H17N8O3+ Amino acids and Peptides 0.945 Small peptides 0.821 Dipeptides 0.115 Organic acids and derivatives 0.895 Carboxylic acids and derivatives 0.850 Amino acids, peptides, and analogues 0.698 Amino acids and derivatives 0.689 Amino acids and derivatives 0.689 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Azoles; Aminotriazines; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic 1,3-dipolar compounds; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 321.142 512 8.533 731127234219186240 731117748192427514 4920 +1 C17H23NO4 [M + H]+ C17H24NO4+ Alkaloids 0.863 Lysine alkaloids 0.624 Piperidine alkaloids 0.762 Phenylpropanoids and polyketides 0.887 Cinnamic acids and derivatives 0.938 Cinnamic acids and derivatives 0.938 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 306.171 512 8.534 731127219039999877 731117748230176254 4921 +1 C13H12O2 [M + H]+ C13H13O2+ Terpenoids 0.537 Sesquiterpenoids 0.319 Naphthoquinones 0.134 Benzenoids 0.821 Benzenoids 0.821 Organic compounds; Organoheterocyclic compounds; Organooxygen compounds; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 201.091 512 8.536 731127224094136263 731117748272119298 4922 +3 C21H17ClN4O4 [M + K]+ C21H17ClKN4O4+ Shikimates and Phenylpropanoids 0.686 Coumarins 0.367 Simple coumarins 0.261 Benzenoids 0.991 Benzene and substituted derivatives 0.935 Styrenes 0.654 Styrenes 0.654 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Styrenes; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl chlorides; Carboxylic acid derivatives; Chlorobenzenes; Organochlorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 463.057 512 8.537 731127291953781227 731117748309868038 4923 +1 C11H10O4 [M + H]+ C11H11O4+ Shikimates and Phenylpropanoids 0.618 Phenylpropanoids (C6-C3) 0.812 Cinnamic acids and derivatives 0.651 Phenylpropanoids and polyketides 0.578 Cinnamaldehydes 0.526 Cinnamaldehydes 0.526 Organic compounds; Cinnamaldehydes; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 207.066 512 8.539 731127224849110994 731117748427308562 4926 +1 C30H34N2O9 [M + H]+ C30H35N2O9+ Polyketides 0.579 Polycyclic aromatic polyketides 0.780 Anthracyclines 0.251 Organic acids and derivatives 0.960 Carboxylic acids and derivatives 0.572 Amino acids, peptides, and analogues 0.503 Amino acids and derivatives 0.502 Amino acids and derivatives 0.502 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Ketones; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Trialkylamines; Polyols; Phenol ethers; Benzenoids; Amines; Aryl ketones; Vinylogous acids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 567.234 512 8.542 731127407171313303 731117748502806042 4928 +1 C24H34N4O9 [M + H]+ C24H35N4O9+ Amino acids and Peptides 0.994 Oligopeptides 0.786 Tripeptides 0.453 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.997 Amino acids, peptides, and analogues 0.995 Peptides 0.978 Oligopeptides 0.902 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Phenols; Phenethylamines; Amphetamines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; N-acyl-alpha amino acids; Benzenoids; Amines; Primary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Serine and derivatives; Tyrosine and derivatives; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Oligopeptides; Chemical entities 523.240 513 8.543 731127520895672995 731117748548943390 4929 +1 C14H21NO2 [M + H]+ C14H22NO2+ Alkaloids 0.287 Pseudoalkaloids (transamidation) 0.206 Phenylethylamines 0.084 Benzenoids 0.971 Benzene and substituted derivatives 0.957 Phenoxy compounds 0.552 Phenoxy compounds 0.552 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 236.165 513 8.544 731127407754321570 731117748586692130 4930 +1 C17H19NO5 [M + H]+ C17H20NO5+ Alkaloids 0.629 Phenylpropanoids (C6-C3) 0.906 Cinnamic acid amides 0.425 Phenylpropanoids and polyketides 0.989 Cinnamic acids and derivatives 0.995 Cinnamic acid esters 0.919 Cinnamic acid esters 0.919 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 318.134 513 8.545 731127521575150255 731117748628635174 4931 +1 C21H22O4 [M + H]+ C21H23O4+ Shikimates and Phenylpropanoids 0.999 Lignans 0.995 Furanoid lignans 0.502 Lignans, neolignans and related compounds 0.913 Furanoid lignans 0.798 Tetrahydrofuran lignans 0.550 Tetrahydrofuran lignans 0.550 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Acetals; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 339.160 513 8.546 731127244356819120 731117748758658610 4934 +1 C31H29N3O4 [M + H]+ C31H30N3O4+ Amino acids and Peptides 0.294 Small peptides 0.177 Dipeptides 0.093 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.869 Amino acids and derivatives 0.864 Phenylalanine and derivatives 0.680 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Benzamides; Hippuric acids and derivatives; Phenethylamines; Amphetamines and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Anilides; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Fatty Acyls; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Benzanilides; Phenoxy compounds; Chemical entities 508.224 513 8.546 731127292884916733 731117748712521262 4933 +2 C21H19FN6O3 [M + H]+ C21H20FN6O3+ Alkaloids 0.530 Tryptophan alkaloids 0.025 Tropane alkaloids 0.069 Benzenoids 0.961 Benzene and substituted derivatives 0.842 Halobenzenes 0.766 Fluorobenzenes 0.793 Fluorobenzenes 0.793 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Pyridines and derivatives; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Aryl halides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 423.156 513 8.546 731127243765422246 731117748796407350 4935 +1 C17H19NO5 [M + Na]+ C17H19NNaO5+ Alkaloids 0.728 Phenylpropanoids (C6-C3) 0.656 Cinnamic acid amides 0.343 Phenylpropanoids and polyketides 0.883 Cinnamic acids and derivatives 0.923 Cinnamic acid esters 0.724 Cinnamic acid esters 0.724 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 340.116 513 8.547 731127422438580055 731117748834156090 4936 +1 C23H28O8 [M + K]+ C23H28KO8+ Shikimates and Phenylpropanoids 0.991 Lignans 0.942 Dibenzocyclooctadienes lignans 0.581 Lignans, neolignans and related compounds 0.813 Lignans, neolignans and related compounds 0.813 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Lignans, neolignans and related compounds; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 471.142 513 8.547 731127424451846016 731117748909653570 4938 +1 C16H15NO2 [M + H]+ C16H16NO2+ Alkaloids 0.599 Flavonoids 0.314 Chalcones 0.208 Benzenoids 0.999 Benzene and substituted derivatives 0.995 Anilides 0.921 Aromatic anilides 0.669 Benzanilides 0.676 Organic compounds; Ketones; Benzoic acids and derivatives; Benzamides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Anilides; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl ketones; Organic oxides; Hydrocarbon derivatives; Phenylketones; Aryl-phenylketones; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Aromatic anilides; Benzanilides; Chemical entities 254.118 513 8.547 731127244944021697 731117748951596614 4939 +1 C15H15NO3 [M + H]+ C15H16NO3+ Shikimates and Phenylpropanoids 0.679 Phenylpropanoids (C6-C3) 0.795 Cinnamic acid amides 0.746 Phenylpropanoids and polyketides 0.932 Cinnamic acids and derivatives 0.836 Cinnamic acids and derivatives 0.836 Organic compounds; Organoheterocyclic compounds; Styrenes; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 258.113 513 8.547 731127294625552924 731117748993539658 4940 +1 C18H27NO4 [M + H]+ C18H28NO4+ Amino acids and Peptides 0.397 Linear polyketides 0.350 Piperidine alkaloids 0.216 Lipids and lipid-like molecules 0.632 Fatty Acyls 0.601 Fatty Acyls 0.601 Organic compounds; Lipids and lipid-like molecules; Ketones; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 322.202 513 8.549 731127257296247041 731117749031288398 4941 +2 C43H48N4O8 [M + H]+ C43H49N4O8+ Shikimates and Phenylpropanoids 0.740 Lignans 0.747 Isoquinoline alkaloids 0.153 Organic acids and derivatives 0.866 Carboxylic acids and derivatives 0.834 Amino acids, peptides, and analogues 0.595 Amino acids and derivatives 0.595 Amino acids and derivatives 0.595 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 749.354 513 8.550 731127247527712982 731117749144534618 4944 +1 C13H14O2 [M + H]+ C13H15O2+ Terpenoids 0.776 Sesquiterpenoids 0.513 Miscellaneous meroterpenoids 0.183 Benzenoids 0.705 Benzenoids 0.705 Organic compounds; Ethers; Organooxygen compounds; Benzenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 203.107 513 8.550 731127430575529889 731117749106785878 4943 +1 C23H28O8 [M + H]+ C23H29O8+ Shikimates and Phenylpropanoids 0.998 Lignans 0.998 Furofuranoid lignans 0.770 Lignans, neolignans and related compounds 0.925 Furanoid lignans 0.979 Furofuran lignans 0.886 Furofuran lignans 0.886 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Furofurans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 433.186 513 8.550 731127539220587330 731117749069037138 4942 +1 C16H15NO2 [M + Na]+ C16H15NNaO2+ Alkaloids 0.852 Tryptophan alkaloids 0.220 Simple indole alkaloids 0.197 Benzenoids 0.989 Benzenoids 0.989 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 276.100 513 8.550 731127235200653387 731117749186477662 4945 +1 C17H17NO4 [M + Na]+ C17H17NNaO4+ Amino acids and Peptides 0.827 Small peptides 0.915 Dipeptides 0.591 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.984 Amino acids and derivatives 0.983 Phenylalanine and derivatives 0.906 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Benzoic acids and derivatives; Benzamides; Hippuric acids and derivatives; Phenethylamines; Amphetamines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Fatty acid esters; Amino acids and derivatives; Alpha amino acid esters; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Carboxylic acid esters; Hippuric acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 322.106 513 8.550 731127271091313022 731117749228420706 4946 +1 C23H28O8 [M - H2O + H]+ C23H27O7+ Shikimates and Phenylpropanoids 0.997 Lignans 0.998 Furofuranoid lignans 0.783 Lignans, neolignans and related compounds 0.914 Furanoid lignans 0.976 Furofuran lignans 0.870 Furofuran lignans 0.870 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Furofurans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 415.176 513 8.550 731127557478392834 731117749266169446 4947 +1 C25H35NO8 [M + H]+ C25H36NO8+ Shikimates and Phenylpropanoids 0.960 Lignans 0.981 Arylnaphthalene and aryltetralin lignans 0.230 Lignans, neolignans and related compounds 0.857 Furanoid lignans 0.662 Furanoid lignans 0.662 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Dialkyl ethers; Carboxylic acid esters; Lignans, neolignans and related compounds; Acetals; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tetrahydrofurans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 478.244 513 8.550 731127574981223607 731117749308112490 4948 +4 C17H11N5O2 [M + H]+ C17H12N5O2+ Alkaloids 0.940 Tryptophan alkaloids 0.144 Benzodiazepine alkaloids 0.116 Benzenoids 0.971 Benzenoids 0.971 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Diazines; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 318.099 513 8.550 731127237637544036 731117749576547974 4955 +1 C13H14O3 [M + H]+ C13H15O3+ Polyketides 0.458 Naphthalenes 0.558 Naphthalenes and derivatives 0.243 Benzenoids 0.999 Naphthalenes 0.501 Naphthalenes 0.501 Organic compounds; Naphthalenes; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 219.102 513 8.550 731127242544879759 731117749618491018 4956 +1 C12H11O3 [M + H]+ C12H12O3+ Shikimates and Phenylpropanoids 0.532 Naphthalenes 0.626 Naphthoquinones 0.300 Benzenoids 0.998 Phenol ethers 0.804 Anisoles 0.864 Anisoles 0.864 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 204.078 513 8.550 731127252015618283 731117749345861230 4949 +1 C14H14O3 [M + H]+ C14H15O3+ Shikimates and Phenylpropanoids 0.538 Coumarins 0.546 Chromones 0.340 Organoheterocyclic compounds 0.956 Benzopyrans 0.839 1-benzopyrans 0.826 1-benzopyrans 0.826 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Pyranones and derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 231.102 513 8.550 731127296387160615 731117749383609970 4950 +1 C14H16O4 [M + H]+ C14H17O4+ Shikimates and Phenylpropanoids 0.745 Phenylpropanoids (C6-C3) 0.401 Cinnamic acids and derivatives 0.404 Benzenoids 0.996 Phenol ethers 0.698 Anisoles 0.768 Anisoles 0.768 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Monocarboxylic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 249.112 513 8.550 731127298954074727 731117749421358710 4951 +1 C14H16O5 [M + H]+ C14H17O5+ Polyketides 0.648 Aromatic polyketides 0.245 Cinnamic acids and derivatives 0.095 Benzenoids 0.979 Phenol ethers 0.837 Anisoles 0.798 Anisoles 0.798 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Monocarboxylic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 265.107 513 8.550 731127302829611661 731117749463301754 4952 +1 C19H23N7O7S [M + K]+ C19H23KN7O7S+ Amino acids and Peptides 0.242 Oligopeptides 0.028 Cyclamides 0.131 Benzenoids 0.995 Phenol ethers 0.963 Anisoles 0.954 Anisoles 0.954 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Thioethers; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Sulfenyl compounds; Alkylarylthioethers; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Aryl thioethers; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 532.103 513 8.550 731127339907259400 731117749538799234 4954 +1 C15H18O5 [M + H]+ C15H19O5+ Shikimates and Phenylpropanoids 0.672 Lignans 0.229 Isocoumarins 0.166 Benzenoids 0.998 Phenol ethers 0.969 Anisoles 0.969 Anisoles 0.969 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 279.123 513 8.551 731127260144179479 731117749660434062 4957 +1 C23H28O8 [M + H3N + H]+ C23H32NO8+ Shikimates and Phenylpropanoids 0.997 Lignans 0.998 Furofuranoid lignans 0.745 Lignans, neolignans and related compounds 0.918 Furanoid lignans 0.974 Furofuran lignans 0.879 Furofuran lignans 0.879 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Furofurans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 450.213 513 8.551 731127294180956682 731117749702377106 4958 +1 C15H20O4 [M - H2O + H]+ C15H19O3+ Terpenoids 0.996 Sesquiterpenoids 0.985 Guaiane sesquiterpenoids 0.272 Lipids and lipid-like molecules 0.881 Prenol lipids 0.880 Terpene lactones 0.829 Sesquiterpene lactones 0.833 Sesquiterpene lactones 0.833 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Alcohols and polyols; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Gamma butyrolactones; Terpene lactones; Cyclic alcohols and derivatives; Sesquiterpene lactones; Sesquiterpenoids; Secondary alcohols; Carbonyl compounds; Tetrahydrofurans; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 247.133 513 8.551 731127261914175782 731117749782068890 4960 +1 C16H17NO5 [M + H]+ C16H18NO5+ Amino acids and Peptides 0.678 Phenylpropanoids (C6-C3) 0.955 Cinnamic acid amides 0.912 Phenylpropanoids and polyketides 0.963 Cinnamic acids and derivatives 0.965 Cinnamic acids and derivatives 0.965 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid imides; N-substituted carboxylic acid imides; Carbonyl compounds; Hydropyridines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dicarboximides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 304.118 513 8.551 731127297397987924 731117749819817630 4961 +1 C17H19NO6S2 [M + H]+ C17H20NO6S2+ Amino acids and Peptides 0.417 Tyrosine alkaloids 0.047 Penicillins 0.011 Benzenoids 1.000 Benzene and substituted derivatives 0.986 Methoxybenzenes 0.987 Dimethoxybenzenes 0.960 Dimethoxybenzenes 0.960 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Alkyl aryl ethers; Anisoles; Thiazolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organosulfonic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Sulfonyls; Carbonyl compounds; Thiazolidinethiones; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Azolidines; Dithiocarbamic acids and derivatives; Dithiocarbamic acid esters; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Cyclic dithiocarbamic acid esters; Phenoxy compounds; Chemical entities 398.072 513 8.551 731127249683585248 731117749899509414 4963 +1 C23H33NO6 [M + H]+ C23H34NO6+ Alkaloids 0.382 Pseudoalkaloids (transamidation) 0.487 Cytochalasan alkaloids 0.243 Organoheterocyclic compounds 0.786 Isoindoles and derivatives 0.461 Isoindolines 0.494 Isoindolones 0.589 Isoindolones 0.589 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Isoindolones; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 420.239 513 8.551 731127287243577800 731117749857566370 4962 +1 C22H22O7 [M + H]+ C22H23O7+ Shikimates and Phenylpropanoids 0.994 Lignans 0.995 Furofuranoid lignans 0.777 Lignans, neolignans and related compounds 0.901 Furanoid lignans 0.904 Furofuran lignans 0.730 Furofuran lignans 0.730 Organic compounds; Organoheterocyclic compounds; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Benzodioxoles; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Lignans, neolignans and related compounds; Acetals; Furofurans; Carbonyl compounds; Furofuran lignans; Benzene and substituted derivatives; Benzenoids; Tetrahydrofurans; Furanoid lignans; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 399.145 513 8.553 731127263625451833 731117749937258154 4964 +1 C19H19O6 [M + H]+ C19H20O6+ Shikimates and Phenylpropanoids 0.990 Flavonoids 0.914 Flavones 0.884 Phenylpropanoids and polyketides 0.955 Flavonoids 0.874 O-methylated flavonoids 0.887 5-O-methylated flavonoids 0.677 5-O-methylated flavonoids 0.677 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavones; Benzene and substituted derivatives; Phenol ethers; Benzenoids; O-methylated flavonoids; 5-O-methylated flavonoids; 7-O-methylated flavonoids; 3'-O-methylated flavonoids; 4'-O-methylated flavonoids; 1-benzopyrans; Vinylogous esters; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 344.126 513 8.554 731127266897009000 731117749975006894 4965 +1 C23H24O6 [M + H]+ C23H25O6+ Shikimates and Phenylpropanoids 0.997 Lignans 0.905 Dibenzocyclooctadienes lignans 0.882 Phenylpropanoids and polyketides 0.741 Tannins 0.605 Hydrolyzable tannins 0.664 Hydrolyzable tannins 0.664 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Tannins; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Lignans, neolignans and related compounds; Dibenzocyclooctadiene lignans; Hydrolyzable tannins; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 397.165 513 8.554 731127305505577651 731117750012755634 4966 +4 C20H16N2O6S [M + Na]+ C20H16N2NaO6S+ Alkaloids 0.286 Coumarins 0.246 Simple coumarins 0.367 Benzenoids 0.987 Phenol ethers 0.890 Anisoles 0.887 Anisoles 0.887 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Monocarboxylic acids and derivatives; Organic nitro compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic 1,3-dipolar compounds; Organic oxides; Methoxybenzenes; C-nitro compounds; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Nitroaromatic compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 435.062 513 8.554 731127350208470152 731117750054698678 4967 +1 C17H21NO3 [M + Na]+ C17H21NNaO3+ Alkaloids 0.706 Lysine alkaloids 0.263 Simple indole alkaloids 0.290 Benzenoids 0.915 Benzenoids 0.915 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 310.142 513 8.554 731127342079908905 731117750092447418 4968 +1 C12H10O3 [M + H]+ C12H11O3+ Shikimates and Phenylpropanoids 0.646 Coumarins 0.371 Simple coumarins 0.196 Benzenoids 0.993 Phenol ethers 0.712 Anisoles 0.725 Anisoles 0.725 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organooxygen compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 203.071 513 8.555 731127272144083344 731117750134390462 4969 +1 C17H21NO3 [M + H]+ C17H22NO3+ Alkaloids 0.983 Lysine alkaloids 0.982 Piperidine alkaloids 0.986 Organoheterocyclic compounds 0.998 Piperidines 0.989 N-acylpiperidines 0.990 N-acylpiperidines 0.990 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 288.160 513 8.556 731127343342394421 731117750218276550 4971 +1 C22H24O6 [M + H]+ C22H25O6+ Shikimates and Phenylpropanoids 0.997 Lignans 0.994 Furofuranoid lignans 0.906 Lignans, neolignans and related compounds 0.900 Furanoid lignans 0.923 Furofuran lignans 0.893 Furofuran lignans 0.893 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Furofurans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 385.165 513 8.558 731127375068110272 731117750297968334 4973 +1 C18H26N2O4 [M + H]+ C18H27N2O4+ Amino acids and Peptides 0.703 Ornithine alkaloids 0.207 Dipeptides 0.057 Organic acids and derivatives 0.977 Carboxylic acids and derivatives 0.954 Amino acids, peptides, and analogues 0.595 Amino acids and derivatives 0.593 Amino acids and derivatives 0.593 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 335.197 514 8.558 731127263357016366 731117750373465814 4975 +1 C16H19NO4 [M + K]+ C16H19KNO4+ Alkaloids 0.950 Tryptophan alkaloids 0.426 Simple indole alkaloids 0.504 Organoheterocyclic compounds 0.723 Indoles and derivatives 0.515 Indolyl carboxylic acids and derivatives 0.521 Indolyl carboxylic acids and derivatives 0.521 Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carboxylic acid esters; Indolyl carboxylic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 328.095 514 8.558 731127275256256923 731117750335717074 4974 +3 C9H11FN6O3 [M + CH2O2 + H]+ C10H14FN6O5+ Alkaloids 0.495 Pseudoalkaloids (transamidation) 0.596 Purine alkaloids 0.379 Organoheterocyclic compounds 0.991 Imidazopyrimidines 0.490 Purines and purine derivatives 0.513 Purines and purine derivatives 0.513 Organic compounds; Organoheterocyclic compounds; Imidazoles; Purines and purine derivatives; Organic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Aryl fluorides; Diazines; Organofluorides; Substituted imidazoles; N-substituted imidazoles; Amines; Aryl halides; Vinylogous amides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 317.099 514 8.559 731127346601368663 731117750453157598 4977 +2 C34H44N2O8 [M - H2O + H]+ C34H43N2O7+ Alkaloids 0.695 Pseudoalkaloids (transamidation) 0.293 Piperidine alkaloids 0.422 Organoheterocyclic compounds 0.992 Piperidines 0.951 N-acylpiperidines 0.923 N-acylpiperidines 0.923 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 591.307 514 8.559 731127395137854991 731117750411214554 4976 +1 C20H16ClNO4 [M + Na]+ C20H16ClNNaO4+ Alkaloids 0.812 Anthranilic acid alkaloids 0.665 Acridone alkaloids 0.038 Organohalogen compounds 1.000 Aryl halides 0.993 Aryl chlorides 0.989 Aryl chlorides 0.989 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl chlorides; Monocarboxylic acids and derivatives; Organochlorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 392.065 514 8.560 731127297372822090 731117750490906338 4978 +1 C12H17BN4O4 [M + H]+ C12H18BN4O4+ Amino acids and Peptides 0.318 Small peptides 0.183 Pinane monoterpenoids 0.023 Organoheterocyclic compounds 0.951 Heteroaromatic compounds 0.845 Heteroaromatic compounds 0.845 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Boronic acids; Organometallic compounds; Boronic acid derivatives; Organometalloid compounds; Organoboron compounds; Organic salts; Organic oxides; Organic metalloid salts; Organic metal salts; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Alkylboranes; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 292.145 514 8.561 731127266066536796 731117750570598122 4980 +1 C16H18NO4 [M + H]+ C16H19NO4+ Amino acids and Peptides 0.541 Phenylpropanoids (C6-C3) 0.969 Cinnamic acid amides 0.982 Phenylpropanoids and polyketides 0.973 Cinnamic acids and derivatives 0.970 Cinnamic acids and derivatives 0.970 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 289.132 514 8.561 731127311042059020 731117750532849382 4979 +1 C34H49NO7 [M + H]+ C34H50NO7+ Alkaloids 0.300 Macrolides 0.271 Linear diarylheptanoids 0.148 Benzenoids 0.986 Phenols 0.928 Methoxyphenols 0.860 Methoxyphenols 0.860 Organic compounds; Ketones; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 584.359 514 8.561 731127276816538022 731117750612541166 4981 +3 C24H16O4 [M + K]+ C24H16KO4+ Shikimates and Phenylpropanoids 0.943 Flavonoids 0.412 Chalcones 0.212 Organoheterocyclic compounds 0.726 Benzopyrans 0.568 1-benzopyrans 0.545 1-benzopyrans 0.545 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 407.067 514 8.562 731127303941102241 731117750650289906 4982 +1 C16H19NO4 [M - H2O + H]+ C16H18NO3+ Alkaloids 0.933 Lysine alkaloids 0.248 Piperidine alkaloids 0.063 Benzenoids 0.996 Benzene and substituted derivatives 0.675 Methoxybenzenes 0.749 Dimethoxybenzenes 0.547 Dimethoxybenzenes 0.547 Organic compounds; Organoheterocyclic compounds; Furans; Ketones; Alkyl aryl ethers; Anisoles; Lactams; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 272.129 514 8.563 731127277328243122 731117750692232950 4983 +1 C16H19NO4 [M + Na]+ C16H19NNaO4+ Amino acids and Peptides 0.902 Cyclic polyketides 0.419 3-Spirotetramic acids 0.083 Benzenoids 0.979 Benzene and substituted derivatives 0.972 Benzene and substituted derivatives 0.972 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 312.121 514 8.564 731127300011039351 731117750734175994 4984 +1 C16H19NO4 [M + H]+ C16H20NO4+ Alkaloids 0.914 Phenylpropanoids (C6-C3) 0.260 Cinnamic acid amides 0.204 Benzenoids 0.999 Phenol ethers 0.989 Anisoles 0.980 Anisoles 0.980 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Lactams; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Pyrrolidones; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Pyrrolidine-2-ones; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 290.139 514 8.564 731127300635990658 731117750776119038 4985 +3 C18H13ClFN3O4 [M + H]+ C18H14ClFN3O4+ Alkaloids 0.931 Anthranilic acid alkaloids 0.836 Benzodiazepine alkaloids 0.087 Organoheterocyclic compounds 0.997 Diazanaphthalenes 0.669 Benzodiazines 0.601 Benzodiazines 0.601 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Pyrimidines and pyrimidine derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl chlorides; Aryl fluorides; Chlorobenzenes; Fluorobenzenes; Diazines; Organochlorides; Organofluorides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Diazanaphthalenes; Benzodiazines; Chemical entities 390.064 514 8.564 731127326753921970 731117750818062082 4986 +1 C12H20N4O3 [M + Na]+ C12H20N4NaO3+ Alkaloids 0.651 Histidine alkaloids 0.106 Imidazole alkaloids 0.105 Organic oxygen compounds 1.000 Organooxygen compounds 0.998 Ethers 0.606 Alkyl aryl ethers 0.620 Alkyl aryl ethers 0.620 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Guanidines; Carbonyl compounds; Amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 291.143 514 8.566 731127306172472017 731117750860005126 4987 +1 C32H42N2O6 [M + Na]+ C32H42N2NaO6+ Alkaloids 0.483 Coumarins 0.196 Piperidine alkaloids 0.210 Organoheterocyclic compounds 0.998 Benzopyrans 0.597 1-benzopyrans 0.600 1-benzopyrans 0.600 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 573.296 514 8.567 731127289051322835 731117750901948170 4988 +1 C24H30O9 [M - H2O + H]+ C24H29O8+ Shikimates and Phenylpropanoids 0.998 Lignans 0.999 Furofuranoid lignans 0.687 Lignans, neolignans and related compounds 0.936 Furanoid lignans 0.977 Tetrahydrofuran lignans 0.629 Tetrahydrofuran lignans 0.629 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Furofurans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 445.187 514 8.567 731127336606342097 731117750939696910 4989 +1 C18H36N4O13 [M + H]+ C18H37N4O13+ Carbohydrates 0.995 Aminosugars and aminoglycosides 0.918 Aminoglycosides 0.809 Organic oxygen compounds 1.000 Organooxygen compounds 0.996 Carbohydrates and carbohydrate conjugates 0.935 Aminosaccharides 0.764 Aminoglycosides 0.534 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Aminoglycosides; Primary alcohols; Organooxygen compounds; Monoalkylamines; Carboxylic acid derivatives; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Amines; Aminosaccharides; Organic 1,3-dipolar compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 517.234 514 8.568 731127296831756863 731117751019388694 4991 +1 C24H30O9 [M + Na]+ C24H30NaO9+ Shikimates and Phenylpropanoids 0.347 Lignans 0.600 Arylnaphthalene and aryltetralin lignans 0.055 Benzenoids 0.898 Phenol ethers 0.552 Anisoles 0.582 Anisoles 0.582 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Primary alcohols; Organooxygen compounds; Dialkyl ethers; Secondary alcohols; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 485.179 514 8.568 731127338359561202 731117750981639954 4990 +1 C24H30O9 [M + H]+ C24H31O9+ Shikimates and Phenylpropanoids 0.998 Lignans 0.999 Furofuranoid lignans 0.778 Lignans, neolignans and related compounds 0.938 Furanoid lignans 0.978 Tetrahydrofuran lignans 0.547 Tetrahydrofuran lignans 0.547 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Furofurans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 463.197 514 8.569 731127314254895926 731117751061331738 4992 +1 C31H36N2O9 [M + H]+ C31H37N2O9+ Shikimates and Phenylpropanoids 0.328 Coumarins 0.393 Simple coumarins 0.131 Benzenoids 0.994 Phenol ethers 0.898 Anisoles 0.886 Anisoles 0.886 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 581.250 514 8.572 731127369032506755 731117751141023522 4994 +1 C32H42N2O6 [M + H]+ C32H43N2O6+ Alkaloids 0.912 Lysine alkaloids 0.189 Piperidine alkaloids 0.082 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.997 Amino acids, peptides, and analogues 0.501 Amino acids and derivatives 0.502 Amino acids and derivatives 0.502 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Styrenes; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Phenylpiperidines; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 551.312 514 8.575 731127339567520765 731117751182966566 4995 +2 C34H36N6O4 [M + Na]+ C34H36N6NaO4+ Amino acids and Peptides 0.847 Tryptophan alkaloids 0.392 Cyclic peptides 0.181 Organic acids and derivatives 0.988 Carboxylic acids and derivatives 0.976 Amino acids, peptides, and analogues 0.957 Amino acids and derivatives 0.953 Alpha amino acids and derivatives 0.894 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrroles; Lactams; Piperazines; Indoles and derivatives; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Diazinanes; Benzenoids; Amines; Indoles; N-alkylpiperazines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; 3-alkylindoles; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 615.270 515 8.575 731127356722224346 731117751224909610 4996 +1 C16H21NO3 [M + H]+ C16H22NO3+ Alkaloids 0.986 Lysine alkaloids 0.946 Piperidine alkaloids 0.949 Phenylpropanoids and polyketides 0.804 Cinnamic acids and derivatives 0.919 Cinnamic acids and derivatives 0.919 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 276.160 515 8.579 731127369313525145 731117751271046958 4997 +1 C16H21NO3 [M + Na]+ C16H21NNaO3+ Alkaloids 0.374 Phenylpropanoids (C6-C3) 0.490 Cinnamic acid amides 0.447 Benzenoids 0.861 Benzene and substituted derivatives 0.748 Benzene and substituted derivatives 0.748 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 298.142 515 8.581 731127298576587360 731117751308795698 4998 +1 C24H35NO6 [M + H]+ C24H36NO6+ Alkaloids 0.736 Tyrosine alkaloids 0.206 Isoquinoline alkaloids 0.036 Benzenoids 0.960 Phenol ethers 0.872 Anisoles 0.865 Anisoles 0.865 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 434.255 515 8.582 731127315299277644 731117751350738742 4999 +2 C30H40ClN7O3S [M + H]+ C30H41ClN7O3S+ Amino acids and Peptides 0.494 Oligopeptides 0.115 Pyrrole alkaloids 0.029 Organic acids and derivatives 0.905 Carboxylic acids and derivatives 0.831 Amino acids, peptides, and analogues 0.809 Amino acids and derivatives 0.808 Amino acids and derivatives 0.808 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrimidines and pyrimidine derivatives; Thiophenes; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Aniline and substituted anilines; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Aryl chlorides; Carboxylic acid derivatives; Aminopyrimidines and derivatives; Diazines; Organochlorides; Secondary carboxylic acid amides; Carbonyl compounds; Halopyrimidines; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Secondary amines; Tertiary amines; Aryl halides; Imidolactams; Organic oxides; Methoxyanilines; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 614.269 515 8.583 731127304339561128 731117751388487482 5000 +1 C33H36N4O7 [M + K]+ C33H36KN4O7+ Shikimates and Phenylpropanoids 0.536 Coumarins 0.446 Simple coumarins 0.626 Benzenoids 0.999 Phenol ethers 0.964 Anisoles 0.939 Anisoles 0.939 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Piperazines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Diazinanes; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 639.220 515 8.584 731127441577189315 731117751426236222 5001 +1 C20H17ClN4O4 [M + K]+ C20H17ClKN4O4+ Alkaloids 0.750 Anthranilic acid alkaloids 0.222 Benzodiazepine alkaloids 0.159 Organohalogen compounds 1.000 Aryl halides 0.994 Aryl chlorides 0.994 Aryl chlorides 0.994 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Aryl chlorides; Carboxylic acid derivatives; Organochlorides; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 451.056 515 8.586 731127313348926240 731117751505928006 5003 +1 C18H15N3O6 [M + K]+ C18H15KN3O6+ Alkaloids 0.953 Anthranilic acid alkaloids 0.626 Pyrroloquinoline alkaloids 0.196 Benzenoids 0.969 Phenol ethers 0.828 Anisoles 0.783 Anisoles 0.783 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 408.059 515 8.586 731127423432630133 731117751543676746 5004 +2 C16H18F2N2O2 [M + H]+ C16H19F2N2O2+ Alkaloids 0.734 Anthranilic acid alkaloids 0.119 Benzodiazepine alkaloids 0.021 Organoheterocyclic compounds 0.998 Pyrrolidines 0.977 N-acylpyrrolidines 0.934 N-acylpyrrolidines 0.934 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Organofluorides; Tertiary carboxylic acid amides; Benzene and substituted derivatives; Benzenoids; Amines; Aryl halides; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 309.142 515 8.586 731127310647794431 731117751585619790 5005 +4 C14H28O2S [M + K]+ C14H28KO2S+ Fatty acids 0.869 Fatty Acids and Conjugates 0.675 Thia fatty acids 0.500 Lipids and lipid-like molecules 0.567 Fatty Acyls 0.576 Fatty acids and conjugates 0.600 Fatty acids and conjugates 0.600 Organic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Monocarboxylic acids and derivatives; Thioethers; Carboxylic acids; Carbonyl compounds; Sulfenyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 299.145 515 8.587 731127311780256536 731117751703060314 5008 +1 C14H17NO3 [M + H]+ C14H18NO3+ Alkaloids 0.311 Phenylpropanoids (C6-C3) 0.910 Cinnamic acid amides 0.743 Phenylpropanoids and polyketides 0.407 Cinnamic acids and derivatives 0.539 Cinnamic acids and derivatives 0.539 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 248.128 515 8.587 731127357900823826 731117751665311574 5007 +3 C32H40O16 [M + K]+ C32H40KO16+ Shikimates and Phenylpropanoids 0.758 Phenolic acids (C6-C1) 0.349 Bisnaphthalenes 0.269 Benzenoids 0.967 Phenols 0.671 1-hydroxy-2-unsubstituted benzenoids 0.550 1-hydroxy-2-unsubstituted benzenoids 0.550 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Benzene and substituted derivatives; Polyols; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 719.192 515 8.588 731128464349838118 731117751740809054 5009 +1 C32H38N2O10 [M + K]+ C32H38KN2O10+ Amino acids and Peptides 0.866 Macrolides 0.202 Antimycins 0.037 Organic acids and derivatives 0.989 Carboxylic acids and derivatives 0.962 Amino acids, peptides, and analogues 0.624 Amino acids and derivatives 0.622 Alpha amino acids and derivatives 0.541 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 649.216 515 8.588 731127406655413891 731117751782752098 5010 +1 C12H10O5 [M + H]+ C12H11O5+ Shikimates and Phenylpropanoids 0.902 Coumarins 0.938 Simple coumarins 0.590 Phenylpropanoids and polyketides 0.761 Coumarins and derivatives 0.750 Coumarins and derivatives 0.750 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Coumarins and derivatives; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Pyranones and derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 235.060 515 8.590 731127410140880577 731117751900192618 5012 +5 C30H40ClN7O3S [M + Na]+ C30H40ClN7NaO3S+ Amino acids and Peptides 0.098 Oligopeptides 0.041 Pyrrole alkaloids 0.026 Organic acids and derivatives 0.564 Carboxylic acids and derivatives 0.649 Amino acids, peptides, and analogues 0.664 Amino acids and derivatives 0.663 Amino acids and derivatives 0.663 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrimidines and pyrimidine derivatives; Alkyl aryl ethers; Anisoles; Piperazines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Aniline and substituted anilines; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Aryl chlorides; Carboxylic acid derivatives; Aminopyrimidines and derivatives; Diazines; Organochlorides; Secondary carboxylic acid amides; Carbonyl compounds; Halopyrimidines; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Diazinanes; Benzenoids; Amines; Secondary amines; Tertiary amines; Tertiary alkylarylamines; Aryl halides; N-alkylpiperazines; N-arylpiperazines; Imidolactams; Dialkylarylamines; Organic oxides; Methoxyanilines; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Aminophenyl ethers; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 636.251 516 8.592 731127340842589217 731117751975690098 5015 +6 C38H33N3O12S [M + H]+ C38H34N3O12S+ Alkaloids 0.548 Peptide alkaloids 0.100 Aporphine alkaloids 0.027 Organic acids and derivatives 0.989 Carboxylic acids and derivatives 0.971 Amino acids, peptides, and analogues 0.531 Amino acids and derivatives 0.529 Alpha amino acids and derivatives 0.639 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Phenols; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 756.183 516 8.592 731127315739679584 731117752013438838 5016 +2 C18H17N3O2 [M + H]+ C18H18N3O2+ Alkaloids 0.922 Anthranilic acid alkaloids 0.317 Carboline alkaloids 0.172 Organoheterocyclic compounds 1.000 Indoles and derivatives 0.513 Indoles and derivatives 0.513 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Indoles and derivatives; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Benzenoids; N-acylpyrrolidines; Vinylogous amides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 308.140 516 8.593 731127315064396609 731117752051187578 5017 +1 C16H19NO5 [M + K]+ C16H19KNO5+ Alkaloids 0.897 Lysine alkaloids 0.375 Piperidine alkaloids 0.189 Organoheterocyclic compounds 0.903 Benzodioxoles 0.802 Benzodioxoles 0.802 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 344.090 516 8.598 731127319665548164 731117752206376842 5021 +2 C26H35NO7S [M + H]+ C26H36NO7S+ Amino acids and Peptides 0.684 Macrolides 0.932 Zearalenones 0.270 Benzenoids 0.727 Benzene and substituted derivatives 0.677 Benzoic acids and derivatives 0.756 Benzoic acid esters 0.556 Benzoic acid esters 0.556 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Alcohols and polyols; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Benzoic acid esters; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 506.224 516 8.598 731127454294319186 731117752256708494 5022 +1 C13H13NO [M + H]+ C13H14NO+ Amino acids and Peptides 0.852 Phenylpropanoids (C6-C3) 0.996 Cinnamic acid amides 0.992 Phenylpropanoids and polyketides 0.983 Cinnamic acids and derivatives 0.981 Cinnamic acid amides 0.738 Cinnamic acid amides 0.738 Organic compounds; Organoheterocyclic compounds; Styrenes; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 200.107 516 8.599 731128468128906042 731117752298651538 5023 +1 C16H19NO5 [M + H]+ C16H20NO5+ Alkaloids 0.389 Coumarins 0.233 Simple coumarins 0.194 Benzenoids 0.999 Phenol ethers 0.979 Anisoles 0.973 Anisoles 0.973 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Phenol ethers; Benzenoids; N-acylpyrrolidines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 306.134 516 8.600 731127320839953295 731117752353177494 5024 +3 C19H16N2O6S [M + Na]+ C19H16N2NaO6S+ Shikimates and Phenylpropanoids 0.443 Coumarins 0.125 Simple coumarins 0.142 Benzenoids 0.997 Benzene and substituted derivatives 0.973 Methoxybenzenes 0.963 Dimethoxybenzenes 0.592 Dimethoxybenzenes 0.592 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Nitrobenzenes; Alkyl aryl ethers; Anisoles; Thiazolidines; Thiazolidinones; Thiazolidinediones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Organic nitro compounds; Thiocarbonyl compounds; Thiocarbamic acid derivatives; Organic oxoazanium compounds; Carboxylic acid imides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Azolidines; Dicarboximides; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Propargyl-type 1,3-dipolar organic compounds; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; C-nitro compounds; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Nitroaromatic compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 423.062 516 8.600 731127357435256049 731117752395120538 5025 +1 C16H19NO5 [M + Na]+ C16H19NNaO5+ Alkaloids 0.559 Phenylpropanoids (C6-C3) 0.444 Cinnamic acid amides 0.297 Benzenoids 0.964 Phenol ethers 0.668 Anisoles 0.677 Anisoles 0.677 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 328.116 516 8.602 731127321628482458 731117752437063582 5026 +1 C26H37NO10 [M + H]+ C26H38NO10+ Shikimates and Phenylpropanoids 0.305 Lignans 0.536 Isoquinoline alkaloids 0.060 Benzenoids 0.973 Phenol ethers 0.951 Anisoles 0.925 Anisoles 0.925 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 524.250 516 8.606 731127417329917716 731117752474812322 5027 +1 C30H36N2O5 [M + Na]+ C30H36N2NaO5+ Amino acids and Peptides 0.627 Linear polyketides 0.103 Aminoacids 0.009 Benzenoids 0.815 Benzene and substituted derivatives 0.821 Benzene and substituted derivatives 0.821 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 527.252 517 8.609 731127326053473189 731117752512561062 5028 +1 C29H37N5O6 [M + H]+ C29H38N5O6+ Amino acids and Peptides 0.444 Pseudoalkaloids (transamidation) 0.073 Isoquinoline alkaloids 0.029 Benzenoids 0.984 Phenol ethers 0.922 Anisoles 0.906 Anisoles 0.906 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 552.281 517 8.610 731128473317260172 731117752554504106 5029 +1 C22H24O4 [M + H]+ C22H25O4+ Shikimates and Phenylpropanoids 0.992 Lignans 0.477 Furanoid lignans 0.044 Benzenoids 0.999 Benzene and substituted derivatives 0.754 Methoxybenzenes 0.776 Dimethoxybenzenes 0.807 Dimethoxybenzenes 0.807 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 353.175 517 8.611 731127349768068205 731117752592252846 5030 +2 C21H18ClNO3 [M + K]+ C21H18ClKNO3+ Alkaloids 0.603 Tryptophan alkaloids 0.327 Carbazole alkaloids 0.114 Organoheterocyclic compounds 0.954 Quinolines and derivatives 0.730 Phenylquinolines 0.522 Phenylquinolines 0.522 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Pyridines and derivatives; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl chlorides; Carboxylic acid derivatives; Chlorobenzenes; Monocarboxylic acids and derivatives; Quinolines and derivatives; Organochlorides; Carbonyl compounds; Benzene and substituted derivatives; Phenylpyridines; Phenol ethers; Phenylquinolines; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 406.059 517 8.611 731127338284063720 731117752630001586 5031 +1 C18H26N2O5 [M + H]+ C18H27N2O5+ Alkaloids 0.388 Phenylpropanoids (C6-C3) 0.072 Simple coumarins 0.018 Benzenoids 0.997 Phenol ethers 0.995 Anisoles 0.990 Anisoles 0.990 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 351.192 517 8.611 731127345372437568 731117752667750326 5032 +5 C19H17FO4 [M + H]+ C19H18FO4+ Shikimates and Phenylpropanoids 0.879 Flavonoids 0.196 Chalcones 0.251 Benzenoids 1.000 Phenol ethers 0.881 Phenol ethers 0.881 Organic compounds; Halobenzenes; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organooxygen compounds; Aryl fluorides; Fluorobenzenes; Monocarboxylic acids and derivatives; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 329.120 517 8.613 731127458874499223 731117752709693370 5033 +1 C7H15O2P [M + K]+ C7H15KO2P+ Fatty acids 0.366 Fatty acyls 0.060 Aminoacids 0.001 Organophosphorus compounds 0.989 Organophosphorus compounds 0.989 Organic compounds; Organophosphorus compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Chemical entities 201.044 517 8.615 731127351995243664 731117752751636414 5034 +1 C16H17NO4 [M + H]+ C16H18NO4+ Amino acids and Peptides 0.628 Phenylpropanoids (C6-C3) 0.912 Cinnamic acid amides 0.933 Phenylpropanoids and polyketides 0.870 Cinnamic acids and derivatives 0.859 Cinnamic acids and derivatives 0.859 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid imides; N-substituted carboxylic acid imides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dicarboximides; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 288.124 517 8.616 731127353563913393 731117752789385154 5035 +1 C17H21NO5 [M + H]+ C17H22NO5+ Amino acids and Peptides 0.384 Phenylpropanoids (C6-C3) 0.882 Cinnamic acid amides 0.770 Phenylpropanoids and polyketides 0.694 Cinnamic acids and derivatives 0.717 Cinnamic acids and derivatives 0.717 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid imides; N-substituted carboxylic acid imides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dicarboximides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 320.150 517 8.616 731127353077374107 731117752831328198 5036 +1 C17H21NO5 [M + Na]+ C17H21NNaO5+ Alkaloids 0.644 Phenylpropanoids (C6-C3) 0.741 Cinnamic acid amides 0.622 Phenylpropanoids and polyketides 0.514 Cinnamic acids and derivatives 0.661 Cinnamic acids and derivatives 0.661 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid imides; N-substituted carboxylic acid imides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dicarboximides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 342.132 517 8.617 731127357015825636 731117752873271242 5037 +1 C19H28N2O5 [M + H]+ C19H29N2O5+ Alkaloids 0.599 Ornithine alkaloids 0.059 Pyrrolidine alkaloids 0.018 Benzenoids 0.998 Phenol ethers 0.998 Anisoles 0.995 Anisoles 0.995 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Anisoles; Lactams; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Pyrrolidones; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Pyrrolidine-2-ones; Fatty Acyls; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 365.207 517 8.617 731127411927654104 731117752911019982 5038 +1 C17H23NO3 [M + H]+ C17H24NO3+ Alkaloids 0.367 Lysine alkaloids 0.344 Piperidine alkaloids 0.555 Organoheterocyclic compounds 0.991 Benzodioxoles 0.986 Benzodioxoles 0.986 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 290.176 517 8.618 731127374350884277 731117752952963026 5039 +5 C23H15N3O3 [M + K]+ C23H15KN3O3+ Shikimates and Phenylpropanoids 0.516 Anthranilic acid alkaloids 0.207 Isocoumarins 0.044 Benzenoids 0.998 Benzene and substituted derivatives 0.891 Benzene and substituted derivatives 0.891 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 420.075 517 8.618 731127816627661120 731117752990711766 5040 +1 C17H21NO5 [M + K]+ C17H21KNO5+ Alkaloids 0.837 Tyrosine alkaloids 0.376 Phenylethylamines 0.077 Benzenoids 0.785 Benzene and substituted derivatives 0.709 Benzene and substituted derivatives 0.709 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 358.106 517 8.619 731127416189067012 731117753028460506 5041 +1 C17H21NO5 [M - H2O + H]+ C17H20NO4+ Alkaloids 0.685 Lysine alkaloids 0.342 Piperidine alkaloids 0.109 Benzenoids 0.950 Phenol ethers 0.728 Anisoles 0.755 Anisoles 0.755 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 302.139 517 8.621 731127465623134463 731117753066209246 5042 +1 C13H14ClN5O2 [M + Na]+ C13H14ClN5NaO2+ Alkaloids 0.685 Histidine alkaloids 0.053 Purine alkaloids 0.064 Organohalogen compounds 1.000 Aryl halides 0.984 Aryl chlorides 0.989 Aryl chlorides 0.989 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Aryl chlorides; Organochlorides; Benzene and substituted derivatives; Benzenoids; Amines; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 330.074 517 8.621 731127362078350649 731117753103957986 5043 +1 C15H24O [M - H2O + H]+ C15H23+ Terpenoids 0.997 Sesquiterpenoids 0.976 Caryophyllane sesquiterpenoids 0.104 Lipids and lipid-like molecules 0.884 Prenol lipids 0.891 Sesquiterpenoids 0.760 Sesquiterpenoids 0.760 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 203.180 517 8.622 731127417095036687 731117753141706726 5044 +1 C18H13NO4 [M + H]+ C18H14NO4+ Shikimates and Phenylpropanoids 0.611 Flavonoids 0.560 Flavones 0.139 Benzenoids 0.999 Phenol ethers 0.954 Anisoles 0.965 Anisoles 0.965 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 308.092 517 8.623 731127420798607157 731117753179455466 5045 +1 C13H15NO [M + H]+ C13H16NO+ Alkaloids 0.680 Ornithine alkaloids 0.163 Phenylethylamines 0.248 Benzenoids 0.991 Benzene and substituted derivatives 0.940 Benzene and substituted derivatives 0.940 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 202.123 517 8.625 731127346911747177 731117753221398510 5046 +1 C8H16N3O3 [M + H]+ C8H17N3O3+ Amino acids and Peptides 0.991 Small peptides 0.995 Dipeptides 0.864 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.989 Amino acids, peptides, and analogues 0.985 Peptides 0.832 Peptides 0.832 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Pyrrolidinecarboxamides; Alpha amino acid amides; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Proline and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 203.126 518 8.625 731127354159504582 731117753301090294 5048 +1 C18H23NO3 [M + H]+ C18H24NO3+ Alkaloids 0.996 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.994 Benzodioxoles 0.994 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 302.176 518 8.625 731127398447160883 731117753259147250 5047 +1 C31H31NO6 [M + H]+ C31H32NO6+ Alkaloids 0.382 Pseudoalkaloids (transamidation) 0.289 Tropane alkaloids 0.074 Benzenoids 0.999 Benzene and substituted derivatives 0.997 Benzoic acids and derivatives 0.983 Benzoic acid esters 0.878 Benzoic acid esters 0.878 Organic compounds; Organoheterocyclic compounds; Benzoic acids and derivatives; Benzamides; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Dialkyl ethers; Carboxylic acid esters; Benzoic acid esters; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 514.223 518 8.626 731127350023920760 731117753338839034 5049 +5 C21H11ClO3 [M + H]+ C21H12ClO3+ Shikimates and Phenylpropanoids 0.994 Flavonoids 0.697 Chalcones 0.405 Organoheterocyclic compounds 0.905 Benzopyrans 0.697 1-benzopyrans 0.695 1-benzopyrans 0.695 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Pyrans; Benzopyrans; Phenylpropanoids and polyketides; Organohalogen compounds; Organooxygen compounds; Pyranones and derivatives; Aryl chlorides; Chlorobenzenes; Organochlorides; Benzene and substituted derivatives; Benzenoids; Aryl halides; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 347.046 518 8.628 731127361335958834 731117753540165634 5051 +2 C33H35N3O5 [M + H]+ C33H36N3O5+ Amino acids and Peptides 0.305 Small peptides 0.143 Dipeptides 0.058 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.998 Amino acids, peptides, and analogues 0.820 Amino acids and derivatives 0.812 Phenylalanine and derivatives 0.595 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Benzamides; Hippuric acids and derivatives; Phenethylamines; Amphetamines and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Fatty Acyls; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 554.266 518 8.629 731127399810309706 731117753594691590 5052 +1 C11H18N2O2 [M + Na]+ C11H18N2NaO2+ Alkaloids 0.503 Ornithine alkaloids 0.430 Primary amides 0.104 Organic acids and derivatives 0.902 Carboxylic acids and derivatives 0.831 Carboxylic acid derivatives 0.810 Carboxylic acid amides 0.803 Secondary carboxylic acid amides 0.553 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 233.126 518 8.629 731127364175502660 731117753636634634 5053 +1 C14H16O3 [M + H]+ C14H17O3+ Shikimates and Phenylpropanoids 0.831 Coumarins 0.146 Isocoumarins 0.136 Benzenoids 0.994 Phenol ethers 0.779 Anisoles 0.824 Anisoles 0.824 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 233.118 518 8.630 731127364813036879 731117753678577678 5054 +1 C28H28N2O7S [M + Na]+ C28H28N2NaO7S+ Amino acids and Peptides 0.741 β-lactams 0.453 Penicillins 0.203 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.998 Amino acids, peptides, and analogues 0.866 Amino acids and derivatives 0.864 Alpha amino acids and derivatives 0.878 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Thiazolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 559.153 518 8.631 731127431926095790 731117753766658070 5056 +1 C15H15NO3 [M + H]+ C15H16NO3+ Amino acids and Peptides 0.837 Phenylpropanoids (C6-C3) 0.973 Cinnamic acid amides 0.996 Phenylpropanoids and polyketides 0.977 Cinnamic acids and derivatives 0.995 Cinnamic acid amides 0.982 Cinnamic acid amides 0.982 Organic compounds; Organoheterocyclic compounds; Styrenes; Furans; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 258.113 518 8.631 731127365899361627 731117753812795418 5057 +1 C14H15NO2 [M + Na]+ C14H15NNaO2+ Alkaloids 0.977 Tryptophan alkaloids 0.834 Simple indole alkaloids 0.824 Organoheterocyclic compounds 0.934 Indoles and derivatives 0.558 Indoles 0.567 3-alkylindoles 0.513 3-alkylindoles 0.513 Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Substituted pyrroles; Benzenoids; Indoles; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; 3-alkylindoles; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 252.100 518 8.632 731127396299677217 731117753854738462 5058 +1 C14H15NO2 [M + H]+ C14H16NO2+ Alkaloids 0.639 Phenylpropanoids (C6-C3) 0.754 Cinnamic acid amides 0.683 Benzenoids 0.995 Phenol ethers 0.980 Anisoles 0.971 Anisoles 0.971 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 230.118 518 8.633 731127357930183964 731117753947013158 5060 +1 C28H26N2O11 [M + H]+ C28H27N2O11+ Amino acids and Peptides 0.264 Flavonoids 0.047 Depsides and depsidones 0.049 Benzenoids 0.995 Phenol ethers 0.862 Anisoles 0.829 Anisoles 0.829 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 567.161 518 8.634 731127476469604742 731117753988956202 5061 +2 C15H16N2O5S [M + K]+ C15H16KN2O5S+ Amino acids and Peptides 0.907 Phenylpropanoids (C6-C3) 0.606 Cinnamic acid amides 0.162 Phenylpropanoids and polyketides 0.432 Cinnamic acids and derivatives 0.618 Cinnamic acids and derivatives 0.618 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dicarboximides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 375.041 518 8.634 731127373738515883 731117754030899246 5062 +5 C25H23F6N3O6 [M + H]+ C25H24F6N3O6+ Amino acids and Peptides 0.255 Small peptides 0.064 Simple coumarins 0.020 Organic acids and derivatives 0.933 Carboxylic acids and derivatives 0.836 Amino acids, peptides, and analogues 0.528 Amino acids and derivatives 0.526 Amino acids and derivatives 0.526 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Alkyl fluorides; Carboxylic acid derivatives; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Alkyl halides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 576.156 518 8.635 731127367145069930 731117754077036594 5063 +1 C17H17NO3 [M + H]+ C17H18NO3+ Alkaloids 0.495 Flavonoids 0.145 Chalcones 0.075 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbonyl compounds 0.903 Ketones 0.542 Alkyl-phenylketones 0.593 Organic compounds; Ketones; Alkyl aryl ethers; Anisoles; Benzamides; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Anilides; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl ketones; Aryl alkyl ketones; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Phenylketones; Alkyl-phenylketones; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 284.129 518 8.635 731127402163314272 731117754114785334 5064 +1 C32H31N3O5 [M + H]+ C32H32N3O5+ Alkaloids 0.639 Tryptophan alkaloids 0.077 Carboline alkaloids 0.048 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.992 Amino acids, peptides, and analogues 0.806 Amino acids and derivatives 0.804 Alpha amino acids and derivatives 0.586 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Benzamides; Piperazines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Diazinanes; Benzenoids; Amines; N-alkylpiperazines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 538.234 518 8.635 731127422044315467 731117754160922682 5065 +1 C16H9ClFN3O2 [M + H]+ C16H10ClFN3O2+ Alkaloids 0.760 Anthranilic acid alkaloids 0.672 Quinazoline alkaloids 0.200 Benzenoids 0.995 Benzene and substituted derivatives 0.925 Halobenzenes 0.889 Chlorobenzenes 0.545 Chlorobenzenes 0.545 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Pyrimidines and pyrimidine derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Aryl chlorides; Aryl fluorides; Chlorobenzenes; Fluorobenzenes; Diazines; Organochlorides; Organofluorides; Benzene and substituted derivatives; Benzenoids; Amines; Aryl halides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 330.043 518 8.636 731127381275680226 731117754202865726 5066 +1 C28H25F3N4O3 [M + K]+ C28H25F3KN4O3+ Alkaloids 0.508 Tryptophan alkaloids 0.012 Aminoacids 0.015 Benzenoids 0.998 Phenol ethers 0.902 Phenol ethers 0.902 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Alkyl fluorides; Carboxylic acid derivatives; Organofluorides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Alkyl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 561.154 518 8.636 731127441409417144 731117754249003074 5067 +3 C28H29NO12S [M + H]+ C28H30NO12S+ Terpenoids 0.196 Macrolides 0.083 Tetracyclic diterpenoids 0.047 Benzenoids 0.993 Benzene and substituted derivatives 0.961 Methoxybenzenes 0.929 Dimethoxybenzenes 0.641 Dimethoxybenzenes 0.641 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organosulfonic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Sulfonyls; Carboxylic acid esters; Monosaccharides; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 604.151 518 8.636 731127369942670753 731117754290946118 5068 +5 C14H16NO4P [M + K]+ C14H16KNO4P+ Amino acids and Peptides 0.558 Phenylpropanoids (C6-C3) 0.971 Cinnamic acid amides 0.850 Phenylpropanoids and polyketides 0.904 Cinnamic acids and derivatives 0.815 Cinnamic acid amides 0.854 Cinnamic acid amides 0.854 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Organic phosphoric acids and derivatives; Phosphate esters; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Aryl phosphates; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 332.043 518 8.638 731127375361711568 731117754332889162 5069 +1 C16H19NO2 [M + H]+ C16H20NO2+ Alkaloids 0.982 Lysine alkaloids 0.991 Piperidine alkaloids 0.993 Organoheterocyclic compounds 0.994 Piperidines 0.976 N-acylpiperidines 0.970 N-acylpiperidines 0.970 Organic compounds; Organoheterocyclic compounds; Styrenes; Phenols; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 258.149 518 8.641 731127379660873174 731117754374832206 5070 +1 C13H22N2O2 [M + H]+ C13H23N2O2+ Terpenoids 0.703 Sesquiterpenoids 0.081 Tropane alkaloids 0.013 Lipids and lipid-like molecules 0.546 Lipids and lipid-like molecules 0.546 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Furans; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 239.176 519 8.646 731127466063536406 731117754416775250 5071 +1 C13H19NO2 [M + H]+ C13H20NO2+ Terpenoids 0.602 Fatty amides 0.391 N-acyl amines 0.079 Lipids and lipid-like molecules 0.630 Lipids and lipid-like molecules 0.630 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Furans; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 222.149 519 8.648 731127423264857965 731117754458718294 5072 +2 C13H22N2O2 [M + Na]+ C13H22N2NaO2+ Amino acids and Peptides 0.858 Small peptides 0.801 Dipeptides 0.629 Organic acids and derivatives 0.992 Carboxylic acids and derivatives 0.986 Amino acids, peptides, and analogues 0.846 Amino acids and derivatives 0.838 Alpha amino acid amides 0.708 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Benzenoids; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 261.158 519 8.648 731127368927649151 731117754500661338 5073 +1 C32H36N2O10 [M + H]+ C32H37N2O10+ Shikimates and Phenylpropanoids 0.662 Coumarins 0.604 Simple coumarins 0.351 Benzenoids 0.998 Phenol ethers 0.956 Anisoles 0.952 Anisoles 0.952 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 609.245 519 8.649 731127668019275390 731117754546798686 5074 +1 C18H19NO4 [M + H]+ C18H20NO4+ Alkaloids 0.981 Lysine alkaloids 0.927 Indolizidine alkaloids 0.584 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 314.139 519 8.650 731127387953012216 731117754597130338 5075 +1 C30H34N2O10 [M + H]+ C30H35N2O10+ Polyketides 0.496 Aromatic polyketides 0.445 Depsides and depsidones 0.307 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.985 Amino acids, peptides, and analogues 0.553 Amino acids and derivatives 0.554 Amino acids and derivatives 0.554 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Ketones; Alkyl aryl ethers; Anisoles; Lactams; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methyl esters; Aryl ketones; Vinylogous acids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 583.229 519 8.651 731127821614688584 731117754639073382 5076 +1 C12H14O4 [M + H]+ C12H15O4+ Shikimates and Phenylpropanoids 0.560 Phenylpropanoids (C6-C3) 0.870 Cinnamic acids and derivatives 0.712 Benzenoids 0.993 Phenol ethers 0.979 Anisoles 0.977 Anisoles 0.977 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 223.097 519 8.652 731127393426578947 731117754693599338 5077 +1 C22H26O7 [M + H]+ C22H27O7+ Shikimates and Phenylpropanoids 0.998 Lignans 0.996 Furofuranoid lignans 0.646 Lignans, neolignans and related compounds 0.949 Furanoid lignans 0.984 Tetrahydrofuran lignans 0.753 9,9'-epoxylignans 0.595 Dibenzylbutyrolactone lignans 0.596 Organic compounds; Organoheterocyclic compounds; Lactones; Alkyl aryl ethers; Anisoles; Ethers; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Dialkyl ethers; Carboxylic acid esters; Gamma butyrolactones; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutyrolactone lignans; Furofurans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 9,9'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 403.176 519 8.653 731127689343117058 731117754739736686 5078 +1 C23H28O6 [M + H3N + H]+ C23H32NO6+ Shikimates and Phenylpropanoids 0.997 Lignans 0.993 Furanoid lignans 0.745 Lignans, neolignans and related compounds 0.806 Furanoid lignans 0.845 Furanoid lignans 0.845 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 418.223 519 8.653 731127699556247363 731117754781679730 5079 +1 C33H47NO6 [M + H]+ C33H48NO6+ Alkaloids 0.821 Tyrosine alkaloids 0.720 Isoquinoline alkaloids 0.128 Lipids and lipid-like molecules 0.486 Fatty Acyls 0.586 Fatty amides 0.550 N-acyl amines 0.518 N-acyl amines 0.518 Organic compounds; Alkyl aryl ethers; Alcohols and polyols; Phenols; Catechols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Benzenediols; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 554.348 519 8.654 731127525538767557 731117754823622774 5080 +1 C22H29NO7 [M + H]+ C22H30NO7+ Alkaloids 0.537 Tyrosine alkaloids 0.181 Phenylethylamines 0.021 Benzenoids 0.999 Benzene and substituted derivatives 0.989 Methoxybenzenes 0.985 Dimethoxybenzenes 0.864 Dimethoxybenzenes 0.864 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 420.203 519 8.656 731127381292457452 731117754865565818 5081 +1 C15H18O4 [M + H]+ C15H19O4+ Terpenoids 0.989 Sesquiterpenoids 0.951 Secogermacrane sesquiterpenoids 0.532 Lipids and lipid-like molecules 0.716 Prenol lipids 0.748 Terpene lactones 0.682 Sesquiterpene lactones 0.572 Sesquiterpene lactones 0.572 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Ketones; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Gamma butyrolactones; Terpene lactones; Sesquiterpene lactones; Sesquiterpenoids; Carbonyl compounds; Tetrahydrofurans; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 263.128 519 8.656 731127411952819938 731117754911703166 5082 +1 C15H17O3 [M + H]+ C15H18O3+ Terpenoids 0.902 Sesquiterpenoids 0.907 Humulane sesquiterpenoids 0.488 Organic acids and derivatives 0.829 Carboxylic acids and derivatives 0.814 Carboxylic acid derivatives 0.688 Carboxylic acid esters 0.672 Carboxylic acid esters 0.672 Organic compounds; Organoheterocyclic compounds; Lactones; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 246.125 519 8.657 731127414888832750 731117755037532294 5085 +1 C30H36N2O8 [M + H]+ C30H37N2O8+ Shikimates and Phenylpropanoids 0.778 Coumarins 0.267 Simple coumarins 0.066 Organic acids and derivatives 0.991 Carboxylic acids and derivatives 0.970 Amino acids, peptides, and analogues 0.662 Amino acids and derivatives 0.664 Alpha amino acids and derivatives 0.533 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ketones; Benzopyrans; Alkyl aryl ethers; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Phenol ethers; Benzenoids; 1-benzopyrans; 2,2-dimethyl-1-benzopyrans; Aryl ketones; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 553.255 520 8.659 731127451417026607 731117755079475338 5086 +1 C17H19NO3 [M + H]+ C17H20NO3+ Alkaloids 0.994 Lysine alkaloids 0.954 Piperidine alkaloids 0.926 Phenylpropanoids and polyketides 0.522 Cinnamic acids and derivatives 0.640 Cinnamic acids and derivatives 0.640 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; N-acylpiperidines; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 286.144 520 8.660 731128474739129250 731117755129806990 5087 +1 C18H25NO4 [M + H]+ C18H26NO4+ Alkaloids 0.656 Lysine alkaloids 0.826 Piperidine alkaloids 0.926 Organoheterocyclic compounds 0.995 Benzodioxoles 0.994 Benzodioxoles 0.994 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 320.186 520 8.661 731127421230620480 731117755171750034 5088 +1 C25H37NO7 [M + H]+ C25H38NO7+ Alkaloids 0.888 Tyrosine alkaloids 0.557 Isoquinoline alkaloids 0.207 Benzenoids 0.964 Benzene and substituted derivatives 0.899 Methoxybenzenes 0.936 Dimethoxybenzenes 0.502 Dimethoxybenzenes 0.502 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 464.265 520 8.661 731127419393515295 731117755217887382 5089 +2 C17H30N4O5S [M + H]+ C17H31N4O5S+ Alkaloids 0.788 Histidine alkaloids 0.095 Imidazole alkaloids 0.095 Benzenoids 0.993 Phenol ethers 0.992 Anisoles 0.974 Anisoles 0.974 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 403.203 520 8.662 731127449613475848 731117755264024730 5090 +2 C18H38O10 [M + Na]+ C18H38NaO10+ Fatty acids 0.573 Lignans 0.601 Dibenzylbutane lignans 0.220 Benzenoids 0.710 Phenol ethers 0.928 Anisoles 0.788 Anisoles 0.788 Organic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Primary alcohols; Organooxygen compounds; Secondary alcohols; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 437.237 520 8.663 731127825045629306 731117755305967774 5091 +1 C27H35N3O4 [M + H]+ C27H36N3O4+ Alkaloids 0.901 Tryptophan alkaloids 0.488 Isoquinoline alkaloids 0.108 Organic acids and derivatives 0.685 Carboxylic acids and derivatives 0.597 Amino acids, peptides, and analogues 0.529 Amino acids and derivatives 0.530 Amino acids and derivatives 0.530 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrroles; Alkyl aryl ethers; Anisoles; Indoles and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Indoles; N-alkylpiperazines; Aralkylamines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 466.271 520 8.663 731127396442283559 731117755356299426 5092 +1 C23H30O7 [M + K]+ C23H30KO7+ Polyketides 0.972 Cyclic polyketides 0.481 Depsides and depsidones 0.643 Organoheterocyclic compounds 0.791 Isocoumarans 0.590 Isobenzofuranones 0.639 Phthalides 0.679 Phthalides 0.679 Organic compounds; Organoheterocyclic compounds; Lactones; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Carbonyl compounds; Phthalides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Isobenzofuranones; Vinylogous acids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Isocoumarans; Organic oxygen compounds; Chemical entities 457.163 520 8.664 731127402406583915 731117755398242470 5093 +1 C23H30O7 [M + H3N + H]+ C23H34NO7+ Shikimates and Phenylpropanoids 0.997 Lignans 0.998 Furanoid lignans 0.788 Lignans, neolignans and related compounds 0.922 Furanoid lignans 0.898 Tetrahydrofuran lignans 0.603 7,7'-epoxylignans 0.646 7,7'-epoxylignans 0.646 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 436.234 520 8.666 731127451064705044 731117755448574122 5094 +3 C22H40O10 [M + H]+ C22H41O10+ Shikimates and Phenylpropanoids 0.950 Lignans 0.969 Dibenzylbutane lignans 0.394 Lignans, neolignans and related compounds 0.743 Lignans, neolignans and related compounds 0.743 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Primary alcohols; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Acetals; Secondary alcohols; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 465.268 520 8.666 731127454449508446 731117755498905774 5095 +1 C23H30O7 [M + Na]+ C23H30NaO7+ Shikimates and Phenylpropanoids 1.000 Lignans 1.000 Furanoid lignans 0.913 Lignans, neolignans and related compounds 0.975 Furanoid lignans 0.921 Tetrahydrofuran lignans 0.723 7,7'-epoxylignans 0.766 7,7'-epoxylignans 0.766 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 441.189 520 8.667 731127444123131876 731117755599569078 5097 +1 C23H30O7 [M - H2O + H]+ C23H29O6+ Shikimates and Phenylpropanoids 0.997 Lignans 0.998 Furanoid lignans 0.739 Lignans, neolignans and related compounds 0.913 Furanoid lignans 0.905 Tetrahydrofuran lignans 0.531 Tetrahydrofuran lignans 0.531 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 401.197 520 8.667 731127400129076821 731117755654095034 5098 +1 C17H23NO4 [M + H]+ C17H24NO4+ Alkaloids 0.998 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 306.171 520 8.669 731127402809237110 731117755700232382 5099 +1 C23H32O7 [M + H]+ C23H33O7+ Shikimates and Phenylpropanoids 0.998 Lignans 0.999 Furanoid lignans 0.721 Lignans, neolignans and related compounds 0.949 Furanoid lignans 0.639 Tetrahydrofuran lignans 0.588 7,7'-epoxylignans 0.612 7,7'-epoxylignans 0.612 Organic compounds; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Phenylpropanes; 7,7'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 421.223 520 8.669 731127442101477326 731117755746369730 5100 +1 C11H13NO4S [M + K]+ C11H13KNO4S+ Alkaloids 0.460 Anthranilic acid alkaloids 0.058 Aminoacids 0.008 Benzenoids 0.986 Phenol ethers 0.700 Anisoles 0.577 Anisoles 0.577 Organic compounds; Organosulfur compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Sulfonyls; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 294.019 520 8.670 731127460401225920 731117755788312774 5101 +2 C16H19NO8 [M + Na]+ C16H19NNaO8+ Amino acids and Peptides 0.733 Cyclic polyketides 0.492 3-Spirotetramic acids 0.125 Benzenoids 0.929 Benzene and substituted derivatives 0.801 Benzene and substituted derivatives 0.801 Organic compounds; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 376.099 520 8.670 731127407997591212 731117755830255818 5102 +1 C21H30NO3 [M + K]+ C21H30KNO3+ Alkaloids 0.998 Tyrosine alkaloids 0.988 Isoquinoline alkaloids 0.828 Organoheterocyclic compounds 0.910 Tetrahydroisoquinolines 0.709 Tetrahydroisoquinolines 0.709 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tertiary amines; Tetrahydroisoquinolines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 383.186 520 8.670 731127832494713286 731117755872198862 5103 +2 C10H20N6O7 [M + Na]+ C10H20N6NaO7+ Carbohydrates 0.997 Nucleosides 0.991 Purine nucleosides 0.824 Organic oxygen compounds 1.000 Organooxygen compounds 0.997 Carbohydrates and carbohydrate conjugates 0.933 Glycosyl compounds 0.848 Glycosylamines 0.859 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrimidines and pyrimidine derivatives; Alcohols and polyols; Organic acids and derivatives; Organonitrogen compounds; Primary alcohols; Nucleosides, nucleotides, and analogues; Pyrimidones; Organooxygen compounds; Aminopyrimidines and derivatives; Diazines; Pentoses; Monosaccharides; Secondary alcohols; Glycosyl compounds; Glycosylamines; Substituted imidazoles; N-substituted imidazoles; Amines; Primary amines; Tetrahydrofurans; Organic 1,3-dipolar compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 359.130 520 8.672 731127409444626103 731117755914141906 5104 +1 C16H17NO5 [M + H]+ C16H18NO5+ Amino acids and Peptides 0.792 Phenylpropanoids (C6-C3) 0.930 Cinnamic acid amides 0.940 Phenylpropanoids and polyketides 0.939 Cinnamic acids and derivatives 0.944 Cinnamic acids and derivatives 0.944 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 304.118 520 8.673 731127411483057868 731117756002222298 5106 +1 C13H17F4N5O [M + K]+ C13H17F4KN5O+ Alkaloids 0.887 Ornithine alkaloids 0.094 Tropane alkaloids 0.147 Organic nitrogen compounds 1.000 Organonitrogen compounds 1.000 Amines 0.738 Aralkylamines 0.549 Aralkylamines 0.549 Organic compounds; Organoheterocyclic compounds; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Alkyl fluorides; Organofluorides; Benzene and substituted derivatives; Benzenoids; Amines; Alkyl halides; Aralkylamines; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 374.101 520 8.673 731127836428970481 731117755956084950 5105 +1 C11H11O4 [M + H]+ C11H12O4+ Shikimates and Phenylpropanoids 0.952 Coumarins 0.896 Isocoumarins 0.952 Organoheterocyclic compounds 0.956 Benzopyrans 0.562 2-benzopyrans 0.680 2-benzopyrans 0.680 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Benzopyrans; Phenols; Ethers; Organic acids and derivatives; Organooxygen compounds; Benzenoids; 2-benzopyrans; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 208.074 520 8.673 731127841189505599 731117756044165342 5107 +1 C17H21NO6 [M + H3N + H]+ C17H25N2O6+ Alkaloids 0.300 Coumarins 0.059 Simple coumarins 0.040 Benzenoids 0.992 Phenol ethers 0.982 Anisoles 0.969 Anisoles 0.969 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Anisoles; Lactams; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Fatty Acyls; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 353.171 520 8.674 731127461621768408 731117756090302690 5108 +2 C10H19O2P [M + Na]+ C10H19NaO2P+ Terpenoids 0.112 Monoterpenoids 0.250 Menthane monoterpenoids 0.006 Benzenoids 0.461 Benzene and substituted derivatives 0.520 Benzene and substituted derivatives 0.520 Organic compounds; Organooxygen compounds; Organophosphorus compounds; Organic phosphines and derivatives; Organophosphine oxides; Benzene and substituted derivatives; Organic oxides; Phosphacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 225.102 521 8.676 731127423055142756 731117756178383082 5110 +1 C10H20N6O7 [M + H]+ C10H21N6O7+ Carbohydrates 0.980 Nucleosides 0.811 Purine nucleosides 0.216 Organic oxygen compounds 1.000 Organooxygen compounds 0.995 Carbohydrates and carbohydrate conjugates 0.916 Glycosyl compounds 0.711 Glycosyl compounds 0.711 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Organic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Nitrosoureas; Pentoses; Monosaccharides; Secondary alcohols; Glycosyl compounds; Amines; Organic 1,3-dipolar compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Organic N-nitroso compounds; Chemical entities 337.148 521 8.676 731127425034854283 731117756224520430 5111 +1 C17H21NO6 [M + Na]+ C17H21NNaO6+ Alkaloids 0.554 Tyrosine alkaloids 0.106 Pyrrolidine alkaloids 0.046 Benzenoids 0.991 Phenol ethers 0.943 Anisoles 0.897 Anisoles 0.897 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 358.126 521 8.676 731127469347676481 731117756266463474 5112 +5 C29H40N2O19 [M + Na]+ C29H40N2NaO19+ Carbohydrates 0.966 Aminosugars and aminoglycosides 0.790 Aminosugars 0.652 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.989 Sugar acids and derivatives 0.806 N-acylneuraminic acids 0.863 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Alcohols and polyols; Sugar acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Glucuronides; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Neuraminic acids and derivatives; Sugar amino acids and derivatives; Monosaccharides; Acetals; Secondary alcohols; Secondary carboxylic acid amides; Pyranoid amino acids and derivatives; Carbonyl compounds; Oxanes; Glucuronic acid derivatives; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; N-acyl-alpha-hexosamines; Polyols; Benzenoids; C-glucuronides; N-acylneuraminic acids; N-acylneuraminic acids and derivatives; Neuraminic acids; Aminosaccharides; Acetamides; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Ketals; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 743.210 521 8.676 731127526717366998 731117756354543866 5114 +1 C11H9N3O2 [M + H]+ C11H10N3O2+ Alkaloids 0.687 Anthranilic acid alkaloids 0.208 Dipeptides 0.184 Benzenoids 0.979 Benzene and substituted derivatives 0.544 Benzene and substituted derivatives 0.544 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 216.076 521 8.677 731127429413707670 731117756446818562 5116 +2 C36H32N10O8 [M + K]+ C36H32KN10O8+ Alkaloids 0.453 Oligopeptides 0.377 Imidazole alkaloids 0.052 Benzenoids 0.977 Phenol ethers 0.576 Anisoles 0.593 Anisoles 0.593 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 771.207 521 8.677 731127524217561787 731117756618785042 5120 +1 C20H33N3O11 [M + K]+ C20H33KN3O11+ Carbohydrates 0.979 Nucleosides 0.858 Pyrimidine nucleosides 0.854 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.715 Glycosyl compounds 0.670 Glycosylamines 0.687 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrimidines and pyrimidine derivatives; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Nucleosides, nucleotides, and analogues; Pyrimidones; Organooxygen compounds; Carboxylic acid derivatives; Diazines; Monosaccharides; Secondary alcohols; Glycosyl compounds; Glycosylamines; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Amines; Vinylogous amides; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 530.175 521 8.677 731127503237653095 731117756706865434 5122 +1 C19H17N3O7 [M + K]+ C19H17KN3O7+ Alkaloids 0.500 Coumarins 0.173 Simple coumarins 0.134 Benzenoids 0.996 Benzene and substituted derivatives 0.903 Nitrobenzenes 0.593 Nitrobenzenes 0.593 Organic compounds; Organoheterocyclic compounds; Nitrobenzenes; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Monocarboxylic acids and derivatives; Organic nitro compounds; Organic oxoazanium compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Propargyl-type 1,3-dipolar organic compounds; Organic oxides; Methoxybenzenes; C-nitro compounds; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Nitroaromatic compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 438.070 521 8.677 731127453581287483 731117756841083174 5125 +3 C23H15N3O4 [M + K]+ C23H15KN3O4+ Alkaloids 0.981 Tryptophan alkaloids 0.949 Carbazole alkaloids 0.555 Organoheterocyclic compounds 0.998 Indoles and derivatives 0.637 Indoles and derivatives 0.637 Organic compounds; Organoheterocyclic compounds; Pyrroles; Indoles and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 436.070 521 8.677 731127581557892303 731117756748808478 5123 +1 C17H21NO6 [M - H2O + H]+ C17H20NO5+ Alkaloids 0.306 Phenylpropanoids (C6-C3) 0.473 Cinnamic acid amides 0.056 Phenylpropanoids and polyketides 0.682 Cinnamic acids and derivatives 0.848 Hydroxycinnamic acids and derivatives 0.470 Coumaric acids and derivatives 0.514 Coumaric acids and derivatives 0.514 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 318.134 521 8.677 731127585114662138 731117756799140130 5124 +1 C17H21NO6 [M + H]+ C17H22NO6+ Alkaloids 0.300 Phenylpropanoids (C6-C3) 0.096 Simple coumarins 0.042 Benzenoids 0.995 Phenol ethers 0.990 Anisoles 0.979 Anisoles 0.979 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Fatty Acyls; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 336.145 521 8.677 731127444496424943 731117756891414826 5126 +1 C22H28O8 [M + Na]+ C22H28NaO8+ Shikimates and Phenylpropanoids 0.964 Lignans 0.955 Neolignans 0.869 Lignans, neolignans and related compounds 0.673 Lignans, neolignans and related compounds 0.673 Organic compounds; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Secondary alcohols; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Phenylpropanes; Aromatic alcohols; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 443.169 521 8.679 731127593893340443 731117756979495218 5128 +1 C22H20N2O4 [M + H]+ C22H21N2O4+ Shikimates and Phenylpropanoids 0.511 Coumarins 0.151 Simple coumarins 0.097 Benzenoids 0.999 Benzene and substituted derivatives 0.967 Benzene and substituted derivatives 0.967 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Lactams; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 377.150 521 8.681 731127596326036774 731117757071769914 5130 +1 C18H19NO3 [M + H]+ C18H20NO3+ Alkaloids 0.481 Ornithine alkaloids 0.099 Simple coumarins 0.044 Organoheterocyclic compounds 1.000 Benzopyrans 0.717 1-benzopyrans 0.730 1-benzopyrans 0.730 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Pyrrolidines; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; N-acylpyrrolidines; 1-benzopyrans; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 298.145 521 8.681 731127478646448540 731117757113712958 5131 +1 C19H28N2O6 [M + H]+ C19H29N2O6+ Alkaloids 0.408 Ornithine alkaloids 0.025 Pyrrolidine alkaloids 0.016 Benzenoids 0.997 Phenol ethers 0.998 Anisoles 0.994 Anisoles 0.994 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Fatty Acyls; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 381.203 521 8.682 731127599144609073 731117757159850306 5132 +1 C33H47NO8 [M + H]+ C33H48NO8+ Alkaloids 0.970 Tyrosine alkaloids 0.595 Isoquinoline alkaloids 0.246 Benzenoids 0.973 Phenols 0.909 Benzenediols 0.626 Catechols 0.547 Catechols 0.547 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Phenols; Catechols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Benzenediols; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 586.338 521 8.683 731128500706065477 731117757243736394 5134 +1 C19H23NO4 [M + H]+ C19H24NO4+ Alkaloids 0.998 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 330.171 521 8.685 731127606795019617 731117757331816786 5136 +2 C33H47NO8 [M - H2O + H]+ C33H46NO7+ Alkaloids 0.911 Tyrosine alkaloids 0.620 Isoquinoline alkaloids 0.171 Benzenoids 0.982 Phenols 0.944 Benzenediols 0.941 Catechols 0.976 Catechols 0.976 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Phenols; Catechols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Benzenediols; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 568.328 521 8.686 731127625371592148 731117757377954134 5137 +3 C18H19N3O3 [M + K]+ C18H19KN3O3+ Alkaloids 0.967 Anthranilic acid alkaloids 0.551 Benzodiazepine alkaloids 0.516 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.468 Alkyl aryl ethers 0.532 Alkyl aryl ethers 0.532 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 364.105 521 8.688 731127460292174006 731117757466034526 5139 +2 C22H15FO4 [M + H]+ C22H16FO4+ Shikimates and Phenylpropanoids 0.979 Coumarins 0.675 Simple coumarins 0.596 Phenylpropanoids and polyketides 0.906 Coumarins and derivatives 0.750 Coumarins and derivatives 0.750 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Lactones; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Coumarins and derivatives; Ethers; Phenylpropanoids and polyketides; Organohalogen compounds; Benzoyl derivatives; Organooxygen compounds; Pyranones and derivatives; Aryl fluorides; Fluorobenzenes; Organofluorides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; 1-benzopyrans; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 363.104 521 8.688 731127482903667147 731117757419897178 5138 +2 C9H10FNO2S [M + H]+ C9H11FNO2S+ Amino acids and Peptides 0.498 Pseudoalkaloids (transamidation) 0.151 Phenylalanine-derived alkaloids 0.169 Benzenoids 0.991 Benzene and substituted derivatives 0.965 Benzenesulfonyl compounds 0.535 Benzenesulfonyl compounds 0.535 Organic compounds; Organosulfur compounds; Halobenzenes; Organic acids and derivatives; Organohalogen compounds; Organosulfonic acids and derivatives; Organonitrogen compounds; Aryl fluorides; Fluorobenzenes; Sulfonyls; Organofluorides; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic oxides; Hydrocarbon derivatives; Benzenesulfonyl compounds; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 216.049 521 8.690 731127842233887307 731117757507977570 5140 +1 C14H13NO3 [M + Na]+ C14H13NNaO3+ Alkaloids 0.941 Tryptophan alkaloids 0.508 Simple indole alkaloids 0.219 Organoheterocyclic compounds 0.893 Indoles and derivatives 0.573 Indoles 0.598 Indoles 0.598 Organic compounds; Organoheterocyclic compounds; Pyrroles; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Substituted pyrroles; Benzene and substituted derivatives; Benzenoids; Indoles; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 266.079 522 8.695 731127453753253958 731117757591863658 5142 +1 C7H8F2N2O3 [M + K]+ C7H8F2KN2O3+ Alkaloids 0.799 Nicotinic acid alkaloids 0.707 Pyridine alkaloids 0.709 Organoheterocyclic compounds 0.971 Pyridines and derivatives 0.716 Hydropyridines 0.661 Pyridinones 0.525 Pyridinones 0.525 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Lactams; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Dihydropyridines; Aryl fluorides; Pyridinones; Organofluorides; Hydropyridines; Aryl halides; Vinylogous amides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 245.014 522 8.696 731127451358306340 731117757633806702 5143 +1 C14H13NO3 [M + H]+ C14H14NO3+ Alkaloids 0.390 Phenylpropanoids (C6-C3) 0.249 Simple coumarins 0.099 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.592 Alkyl aryl ethers 0.582 Alkyl aryl ethers 0.582 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 244.097 522 8.697 731127454856355944 731117757675749746 5144 +1 C18H23NO4 [M + H]+ C18H24NO4+ Alkaloids 0.890 Lysine alkaloids 0.968 Piperidine alkaloids 0.979 Organoheterocyclic compounds 0.998 Benzodioxoles 0.987 Benzodioxoles 0.987 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 318.171 522 8.702 731127455544221811 731117757713498486 5145 +1 C17H21NO4 [M + H]+ C17H22NO4+ Alkaloids 1.000 Tyrosine alkaloids 0.773 Isoquinoline alkaloids 0.580 Alkaloids and derivatives 0.846 Alkaloids and derivatives 0.846 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Piperidines; Pyrrolidines; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; Acetals; Trialkylamines; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Aralkylamines; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 304.155 522 8.702 731127458501206153 731117757755441530 5146 +1 C21H29NO4 [M + H]+ C21H30NO4+ Alkaloids 0.980 Lysine alkaloids 0.997 Piperidine alkaloids 0.999 Organoheterocyclic compounds 1.000 Benzodioxoles 0.995 Benzodioxoles 0.995 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 360.217 522 8.702 731127457066754174 731117757793190270 5147 +1 C15H17NO4 [M + Na]+ C15H17NNaO4+ Alkaloids 0.939 Tyrosine alkaloids 0.626 Piperidine alkaloids 0.239 Organoheterocyclic compounds 0.965 Benzodioxoles 0.647 Benzodioxoles 0.647 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 298.106 523 8.708 731127462255108327 731117757830939010 5148 +1 C13H13NO2 [M + H]+ C13H14NO2+ Alkaloids 0.850 Lysine alkaloids 0.329 Piperidine alkaloids 0.062 Organoheterocyclic compounds 0.995 Piperidines 0.428 Piperidinones 0.754 Piperidinediones 0.776 Piperidinediones 0.776 Organic compounds; Organoheterocyclic compounds; Lactams; Delta lactams; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Pyrrolidones; Piperidinones; Piperidinediones; Carboxylic acid imides; N-unsubstituted carboxylic acid imides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Pyrrolidine-2-ones; Dicarboximides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 216.102 523 8.710 731127461344944331 731117757868687750 5149 +1 C17H21NO2 [M + H]+ C17H22NO2+ Alkaloids 0.981 Ornithine alkaloids 0.257 Isoquinoline alkaloids 0.137 Benzenoids 0.997 Phenols 0.888 1-hydroxy-2-unsubstituted benzenoids 0.897 1-hydroxy-2-unsubstituted benzenoids 0.897 Organic compounds; Organoheterocyclic compounds; Phenols; Pyrrolidines; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 272.165 523 8.712 731127463572119798 731117757910630794 5150 +1 C15H19NO3 [M + Na]+ C15H19NNaO3+ Terpenoids 0.367 Sesquiterpenoids 0.240 Bisabolane sesquiterpenoids 0.139 Organic acids and derivatives 0.591 Carboxylic acids and derivatives 0.559 Carboxylic acids and derivatives 0.559 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 284.126 523 8.714 731127470098456908 731117757948379534 5151 +1 C14H25NO2 [M + H]+ C14H26NO2+ Fatty acids 0.978 Fatty amides 0.978 N-acyl amines 0.321 Lipids and lipid-like molecules 0.741 Fatty Acyls 0.711 Fatty amides 0.721 N-acyl amines 0.595 N-acyl amines 0.595 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 240.196 523 8.715 731127462657761522 731117757986128274 5152 +1 C14H22FNO3 [M + Na]+ C14H22FNNaO3+ Alkaloids 0.927 Tyrosine alkaloids 0.501 Phenylethylamines 0.797 Organic acids and derivatives 0.953 Carboxylic acids and derivatives 0.941 Amino acids, peptides, and analogues 0.508 Amino acids and derivatives 0.508 Amino acids and derivatives 0.508 Organic compounds; Amino acids, peptides, and analogues; Halobenzenes; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Monocarboxylic acids and derivatives; Organofluorides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 294.147 523 8.716 731127459180683423 731117758028071318 5153 +1 C20H22O5 [M + H]+ C20H23O5+ Shikimates and Phenylpropanoids 0.993 Lignans 0.884 Dibenzylbutane lignans 0.552 Lignans, neolignans and related compounds 0.593 Lignans, neolignans and related compounds 0.593 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 343.154 523 8.718 731127489694245367 731117758065820058 5154 +1 C15H19NO3 [M + H]+ C15H20NO3+ Alkaloids 0.476 Phenylpropanoids (C6-C3) 0.716 Cinnamic acid amides 0.332 Phenylpropanoids and polyketides 0.887 Cinnamic acids and derivatives 0.920 Cinnamic acids and derivatives 0.920 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; N-acylpyrrolidines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 262.144 523 8.720 731127483306320341 731117758107763102 5155 +2 C26H25N5O3 [M + H]+ C26H26N5O3+ Amino acids and Peptides 0.781 Phenylpropanoids (C6-C3) 0.136 Cinnamic acid amides 0.037 Benzenoids 0.998 Phenol ethers 0.938 Anisoles 0.915 Anisoles 0.915 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 456.202 523 8.724 731127465774129418 731117758145511842 5156 +1 C15H21NO4 [M + H]+ C15H22NO4+ Alkaloids 0.956 Tyrosine alkaloids 0.377 Piperidine alkaloids 0.147 Organoheterocyclic compounds 0.959 Benzodioxoles 0.977 Benzodioxoles 0.977 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Dialkylamines; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 280.155 523 8.725 731127491128697357 731117758187454886 5157 +1 C24H33NO7 [M + H]+ C24H34NO7+ Alkaloids 0.655 Pseudoalkaloids (transamidation) 0.475 Open-chain polyketides 0.101 Benzenoids 0.686 Benzene and substituted derivatives 0.504 Benzene and substituted derivatives 0.504 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 448.234 524 8.727 731127460241842346 731117758225203626 5158 +1 C29H35NO10 [M + H]+ C29H36NO10+ Alkaloids 0.474 Tyrosine alkaloids 0.704 Isoquinoline alkaloids 0.126 Organic acids and derivatives 0.988 Carboxylic acids and derivatives 0.983 Amino acids, peptides, and analogues 0.630 Amino acids and derivatives 0.631 Amino acids and derivatives 0.631 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 558.234 524 8.727 731127466805928220 731117758309089714 5160 +1 C21H22O5 [M + H]+ C21H23O5+ Shikimates and Phenylpropanoids 0.998 Lignans 0.562 Furofuranoid lignans 0.431 Benzenoids 0.998 Benzene and substituted derivatives 0.804 Methoxybenzenes 0.864 Dimethoxybenzenes 0.752 Dimethoxybenzenes 0.752 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 355.154 524 8.727 731127468269740342 731117758267146670 5159 +1 C11H20N2O3 [M + Na]+ C11H20N2NaO3+ Amino acids and Peptides 0.894 Small peptides 0.436 Dipeptides 0.193 Organic acids and derivatives 0.970 Carboxylic acids and derivatives 0.905 Amino acids, peptides, and analogues 0.536 Amino acids and derivatives 0.532 Amino acids and derivatives 0.532 Organic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 251.137 524 8.730 731127486078755292 731117758346838454 5161 +1 C14H17NO3 [M + Na]+ C14H17NNaO3+ Alkaloids 0.745 Small peptides 0.503 Aminoacids 0.190 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.995 Amino acids, peptides, and analogues 0.654 Amino acids and derivatives 0.654 Alpha amino acids and derivatives 0.504 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 270.111 524 8.731 731127467607040294 731117758384587194 5162 +1 C18H21NO5 [M + Na]+ C18H21NNaO5+ Alkaloids 0.971 Lysine alkaloids 0.572 Indolizidine alkaloids 0.154 Benzenoids 0.949 Phenol ethers 0.530 Anisoles 0.545 Anisoles 0.545 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Phenol ethers; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 354.132 524 8.733 731127477362991505 731117758422335934 5163 +1 C37H31NO7 [M + K]+ C37H31KNO7+ Shikimates and Phenylpropanoids 0.518 Coumarins 0.458 Simple coumarins 0.564 Phenylpropanoids and polyketides 0.606 Coumarins and derivatives 0.621 Coumarins and derivatives 0.621 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Benzopyrans; Alkyl aryl ethers; Coumarins and derivatives; Benzoic acids and derivatives; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Pyranones and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 640.172 524 8.734 731128173118337712 731117758539776458 5166 +1 C18H21NO5 [M + H]+ C18H22NO5+ Alkaloids 0.933 Ornithine alkaloids 0.448 Cinnamic acid amides 0.213 Phenylpropanoids and polyketides 0.821 Cinnamic acids and derivatives 0.905 Cinnamic acid esters 0.628 Cinnamic acid esters 0.628 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 332.150 524 8.734 731127471042175320 731117758581719502 5167 +1 C14H17NO2 [M + H]+ C14H18NO2+ Alkaloids 0.334 Phenylpropanoids (C6-C3) 0.929 Cinnamic acid amides 0.641 Phenylpropanoids and polyketides 0.919 Cinnamic acids and derivatives 0.936 Cinnamic acids and derivatives 0.936 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; N-acylpyrrolidines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 232.133 524 8.734 731127493485896239 731117759617712594 5168 +2 C33H38N6O4 [M + Na]+ C33H38N6NaO4+ Amino acids and Peptides 0.979 Oligopeptides 0.289 Cyclic peptides 0.088 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.991 Amino acids, peptides, and analogues 0.941 Amino acids and derivatives 0.934 Alpha amino acids and derivatives 0.826 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Styrenes; Alpha amino acids and derivatives; Phenethylamines; Amphetamines and derivatives; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 605.286 524 8.734 731127531360461547 731117759743541726 5171 +3 C17H20N2O6S [M + K]+ C17H20KN2O6S+ Amino acids and Peptides 0.980 β-lactams 0.925 Cephalosporins 0.301 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.993 Amino acids, peptides, and analogues 0.720 Amino acids and derivatives 0.718 Alpha amino acids and derivatives 0.643 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 419.067 524 8.734 731127539853927246 731117759655461334 5169 +1 C14H17NO3 [M + H]+ C14H18NO3+ Alkaloids 0.307 Phenylpropanoids (C6-C3) 0.905 Cinnamic acid amides 0.738 Phenylpropanoids and polyketides 0.399 Cinnamic acids and derivatives 0.529 Cinnamic acids and derivatives 0.529 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 248.128 524 8.734 731127486703706600 731117759697404378 5170 +2 C13H15N5O5S [M + Na]+ C13H15N5NaO5S+ Amino acids and Peptides 0.853 Small peptides 0.298 Cyclamides 0.520 Organic acids and derivatives 0.897 Carboxylic acids and derivatives 0.717 Amino acids, peptides, and analogues 0.541 Amino acids and derivatives 0.537 Alpha amino acids and derivatives 0.510 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Lactams; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 376.069 524 8.738 731127544065008506 731117759785484770 5172 +1 C13H23NO2S [M + Na]+ C13H23NNaO2S+ Alkaloids 0.287 Monoterpenoids 0.155 Menthane monoterpenoids 0.065 Organic oxygen compounds 1.000 Organooxygen compounds 0.803 Carbonyl compounds 0.571 Ketones 0.614 Ketones 0.614 Organic compounds; Organosulfur compounds; Ketones; Organonitrogen compounds; Organooxygen compounds; Sulfoxides; Carbonyl compounds; Sulfinyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 280.135 524 8.738 731127471293833571 731117759869370858 5174 +1 C13H23NO2S [M - H2O + H]+ C13H22NOS+ Fatty acids 0.740 Fatty amides 0.890 Primary amides 0.459 Lipids and lipid-like molecules 0.684 Fatty Acyls 0.584 Fatty Acyls 0.584 Organic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 240.142 524 8.738 731127487894888942 731117759907119598 5175 +1 C13H23NO2S [M + H]+ C13H24NO2S+ Terpenoids 0.950 Monoterpenoids 0.917 Menthane monoterpenoids 0.601 Lipids and lipid-like molecules 0.652 Prenol lipids 0.690 Monoterpenoids 0.618 Monoterpenoids 0.618 Organic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Prenol lipids; Organonitrogen compounds; Organooxygen compounds; Sulfonyls; Monoterpenoids; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 258.152 524 8.738 731127546971661214 731117759827427814 5173 +1 C13H22N2O3 [M + Na]+ C13H22N2NaO3+ Amino acids and Peptides 0.690 Small peptides 0.632 Dipeptides 0.216 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.991 Amino acids, peptides, and analogues 0.772 Amino acids and derivatives 0.771 Amino acids and derivatives 0.771 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Piperidinecarboxylic acids and derivatives; Piperidinecarboxylic acids; Amines; Methyl esters; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 277.152 524 8.741 731127476356358524 731117759944868338 5176 +1 C18H15NO6S [M + H]+ C18H16NO6S+ Amino acids and Peptides 0.831 β-lactams 0.391 Simple coumarins 0.291 Benzenoids 0.991 Benzene and substituted derivatives 0.963 Benzene and substituted derivatives 0.963 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 374.069 524 8.741 731127482043834815 731117760020365818 5178 +1 C16H21NO3 [M + Na]+ C16H21NNaO3+ Alkaloids 0.493 Ornithine alkaloids 0.391 Tropane alkaloids 0.148 Benzenoids 0.833 Benzene and substituted derivatives 0.740 Benzene and substituted derivatives 0.740 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 298.142 525 8.743 731127489958486531 731117760058114558 5179 +1 C29H30O7 [M + H]+ C29H31O7+ Shikimates and Phenylpropanoids 0.999 Lignans 0.950 Oligomeric stibenes 0.365 Lignans, neolignans and related compounds 0.824 Dibenzylbutane lignans 0.512 Dibenzylbutane lignans 0.512 Organic compounds; Alkyl aryl ethers; Phenols; Catechols; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzenediols; Lignans, neolignans and related compounds; Dibenzylbutane lignans; Benzene and substituted derivatives; Benzenoids; Aryltetralin lignans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 491.207 525 8.743 731127510619628159 731117760100057602 5180 +1 C16H21NO3 [M + H]+ C16H22NO3+ Amino acids and Peptides 0.680 Phenylpropanoids (C6-C3) 0.765 Cinnamic acid amides 0.543 Benzenoids 0.995 Benzene and substituted derivatives 0.847 Styrenes 0.505 Styrenes 0.505 Organic compounds; Styrenes; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 276.160 525 8.743 731127511148110475 731117760137806342 5181 +1 C16H19NO4 [M + H]+ C16H20NO4+ Amino acids and Peptides 0.845 Phenylpropanoids (C6-C3) 0.976 Cinnamic acid amides 0.974 Phenylpropanoids and polyketides 0.968 Cinnamic acids and derivatives 0.985 Cinnamic acids and derivatives 0.985 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dicarboximides; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 290.139 525 8.744 731127512658059922 731117760179749386 5182 +1 C32H38N2O6 [M + H]+ C32H39N2O6+ Amino acids and Peptides 0.538 Phenylpropanoids (C6-C3) 0.360 Cinnamic acid amides 0.248 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.998 Amino acids, peptides, and analogues 0.697 Amino acids and derivatives 0.696 Amino acids and derivatives 0.696 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Styrenes; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Amino acids and derivatives; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 547.281 525 8.744 731127480751989172 731117760255246866 5184 +2 C12H20N4O3 [M + Na]+ C12H20N4NaO3+ Alkaloids 0.604 Histidine alkaloids 0.206 Imidazole alkaloids 0.203 Benzenoids 0.825 Phenol ethers 0.952 Anisoles 0.911 Anisoles 0.911 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Guanidines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 291.143 525 8.745 731127491720094232 731117760297189910 5185 +4 C18H16Cl2N4O2 [M + H]+ C18H17Cl2N4O2+ Amino acids and Peptides 0.708 Oligopeptides 0.061 Dipeptides 0.009 Organic acids and derivatives 0.927 Carboxylic acids and derivatives 0.893 Amino acids, peptides, and analogues 0.613 Amino acids and derivatives 0.612 Amino acids and derivatives 0.612 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Halobenzenes; Styrenes; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Azoles; Carboxylic acid amides; Aryl chlorides; Carboxylic acid derivatives; Chlorobenzenes; Organochlorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 391.072 525 8.745 731127534023844610 731117760334938650 5186 +1 C14H15NO [M + H]+ C14H16NO+ Amino acids and Peptides 0.848 Phenylpropanoids (C6-C3) 0.990 Cinnamic acid amides 0.990 Phenylpropanoids and polyketides 0.993 Cinnamic acids and derivatives 0.996 Cinnamic acid amides 0.825 Cinnamic acid amides 0.825 Organic compounds; Styrenes; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 214.123 525 8.745 731127513132016285 731117760376881694 5187 +1 C16H19NO3 [M + H]+ C16H20NO3+ Alkaloids 0.973 Lysine alkaloids 0.964 Piperidine alkaloids 0.929 Phenylpropanoids and polyketides 0.974 Cinnamic acids and derivatives 0.981 Cinnamic acids and derivatives 0.981 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 274.144 525 8.746 731127700055369554 731117760414630434 5188 +1 C16H19NO4 [M + Na]+ C16H19NNaO4+ Alkaloids 0.867 Lysine alkaloids 0.269 Piperidine alkaloids 0.479 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Ethers 0.576 Alkyl aryl ethers 0.548 Alkyl aryl ethers 0.548 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 312.121 525 8.746 731127538306229047 731117760452379174 5189 +1 C22H22N2O5 [M + H]+ C22H23N2O5+ Amino acids and Peptides 0.854 Small peptides 0.114 Dipeptides 0.041 Benzenoids 0.993 Benzene and substituted derivatives 0.872 Benzene and substituted derivatives 0.872 Organic compounds; Organoheterocyclic compounds; Ketones; Lactams; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 395.161 525 8.748 731127492470874659 731117760498516522 5190 +1 C15H18O5 [M + H]+ C15H19O5+ Shikimates and Phenylpropanoids 0.641 Lignans 0.300 Isocoumarins 0.135 Benzenoids 0.992 Phenol ethers 0.965 Anisoles 0.959 Anisoles 0.959 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 279.123 525 8.751 731127544878703492 731117760540459566 5191 +1 C18H14O4 [M + H]+ C18H15O4+ Shikimates and Phenylpropanoids 0.724 Terphenyls 0.155 Naphthoquinones 0.151 Benzenoids 0.985 Phenols 0.668 1-hydroxy-2-unsubstituted benzenoids 0.629 1-hydroxy-2-unsubstituted benzenoids 0.629 Organic compounds; Organoheterocyclic compounds; Ketones; Phenols; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 295.097 525 8.753 731127495494967866 731117760624345654 5193 +1 C23H28O8 [M - H2O + H]+ C23H27O7+ Shikimates and Phenylpropanoids 0.997 Lignans 0.999 Furofuranoid lignans 0.875 Lignans, neolignans and related compounds 0.938 Furanoid lignans 0.982 Furofuran lignans 0.919 Furofuran lignans 0.919 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Furofurans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 415.176 525 8.753 731127495851483717 731117760582402610 5192 +6 C20H19F6NO9 [M + H]+ C20H20F6NO9+ Amino acids and Peptides 0.181 Tyrosine alkaloids 0.131 Phenylethylamines 0.104 Benzenoids 0.958 Benzene and substituted derivatives 0.900 Benzoic acids and derivatives 0.572 Benzoic acids and derivatives 0.572 Organic compounds; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Alkyl fluorides; Carboxylic acid derivatives; Carboxylic acid esters; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Alkyl halides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 532.103 525 8.754 731127499634745942 731117760850838090 5198 +1 C13H14O3 [M + H]+ C13H15O3+ Shikimates and Phenylpropanoids 0.466 Coumarins 0.431 Naphthoquinones 0.155 Benzenoids 0.998 Phenol ethers 0.926 Anisoles 0.924 Anisoles 0.924 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 219.102 525 8.754 731127500691710556 731117760662094394 5194 +1 C14H16O4 [M + H]+ C14H17O4+ Shikimates and Phenylpropanoids 0.586 Coumarins 0.592 Isocoumarins 0.507 Benzenoids 0.998 Phenol ethers 0.938 Anisoles 0.951 Anisoles 0.951 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 249.112 525 8.754 731127551669281750 731117760699843134 5195 +1 C19H19O6 [M + H]+ C19H20O6+ Shikimates and Phenylpropanoids 0.992 Flavonoids 0.906 Flavones 0.862 Phenylpropanoids and polyketides 0.957 Flavonoids 0.848 O-methylated flavonoids 0.864 5-O-methylated flavonoids 0.643 5-O-methylated flavonoids 0.643 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavones; Benzene and substituted derivatives; Phenol ethers; Benzenoids; O-methylated flavonoids; 5-O-methylated flavonoids; 7-O-methylated flavonoids; 3'-O-methylated flavonoids; 4'-O-methylated flavonoids; 1-benzopyrans; Vinylogous esters; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 344.126 525 8.754 731127558795404321 731117760737591874 5196 +2 C23H28O8 [M - H4O2 + H]+ C23H25O6+ Shikimates and Phenylpropanoids 0.999 Lignans 0.999 Dibenzocyclooctadienes lignans 0.964 Phenylpropanoids and polyketides 0.335 Tannins 0.528 Hydrolyzable tannins 0.546 Hydrolyzable tannins 0.546 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Tannins; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Dibenzocyclooctadiene lignans; Acetals; Hydrolyzable tannins; Furofuran lignans; Phenol ethers; Benzenoids; Furanoid lignans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 397.165 525 8.754 731127569151140995 731117760775340614 5197 +1 C13H20FNO4 [M + Na]+ C13H20FNNaO4+ Alkaloids 0.790 Tryptophan alkaloids 0.053 Pyrrolidine alkaloids 0.038 Benzenoids 0.973 Phenol ethers 0.779 Anisoles 0.533 Anisoles 0.533 Organic compounds; Halobenzenes; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 296.126 525 8.754 731127570195522723 731117760888586830 5200 +1 C36H34O8 [M + H]+ C36H35O8+ Shikimates and Phenylpropanoids 0.999 Stilbenoids 0.992 Oligomeric stibenes 0.985 Phenylpropanoids and polyketides 0.855 Diarylheptanoids 0.542 Linear diarylheptanoids 0.548 Linear diarylheptanoids 0.548 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Catechols; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzenediols; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Benzenoids; Diarylheptanoids; Linear diarylheptanoids; 2-arylbenzofuran flavonoids; Oxacyclic compounds; Hydrocarbon derivatives; Coumarans; 1-phenylcoumarans; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 595.233 525 8.756 731127545277162387 731117760930529874 5201 +1 C17H14O6 [M + H]+ C17H15O6+ Shikimates and Phenylpropanoids 0.999 Flavonoids 0.656 Flavones 0.675 Phenylpropanoids and polyketides 0.990 Flavonoids 0.693 O-methylated flavonoids 0.657 O-methylated flavonoids 0.657 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Phenols; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Isoflavones; Flavones; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Isoflavonoids; O-methylated flavonoids; Isoflav-2-enes; Hydroxyflavonoids; 5-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 315.087 525 8.757 731127573194450092 731117760968278614 5202 +1 C23H28O8 [M + H3N + H]+ C23H32NO8+ Shikimates and Phenylpropanoids 0.997 Lignans 0.998 Furofuranoid lignans 0.727 Lignans, neolignans and related compounds 0.904 Furanoid lignans 0.970 Furofuran lignans 0.862 Furofuran lignans 0.862 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Furofurans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 450.213 525 8.758 731127608841839992 731117761006027354 5203 +1 C30H27N3O5 [M + H]+ C30H28N3O5+ Alkaloids 0.986 Tryptophan alkaloids 0.990 Pyrroloquinoline alkaloids 0.755 Organic acids and derivatives 0.986 Carboxylic acids and derivatives 0.959 Amino acids, peptides, and analogues 0.553 Amino acids and derivatives 0.552 Amino acids and derivatives 0.552 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyridines and derivatives; Alcohols and polyols; Lactams; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Pyridinones; Secondary carboxylic acid amides; Tertiary alcohols; Carbonyl compounds; Hydropyridines; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 510.203 525 8.758 731127606878905708 731117761043776094 5204 +1 C17H21NO4 [M + Na]+ C17H21NNaO4+ Alkaloids 0.967 Lysine alkaloids 0.714 Piperidine alkaloids 0.622 Organoheterocyclic compounds 0.808 Piperidines 0.622 N-acylpiperidines 0.753 N-acylpiperidines 0.753 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 326.137 526 8.759 731127613241664928 731117761085719138 5205 +1 C18H15NO5 [M + H]+ C18H16NO5+ Alkaloids 0.999 Tyrosine alkaloids 0.954 Aporphine alkaloids 0.722 Alkaloids and derivatives 0.483 Aristolactams 0.589 Aristolactams 0.589 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Lactams; Ethers; Organonitrogen compounds; Organooxygen compounds; Phenol ethers; Benzenoids; Aristolactams; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 326.103 526 8.761 731127504818905714 731117761127662182 5206 +1 C32H38N2O9 [M + H]+ C32H39N2O9+ Polyketides 0.575 Macrolides 0.110 Tetracyclines 0.078 Organic acids and derivatives 0.914 Carboxylic acids and derivatives 0.682 Amino acids, peptides, and analogues 0.559 Amino acids and derivatives 0.559 Amino acids and derivatives 0.559 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Ketones; Alkyl aryl ethers; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 595.266 526 8.762 731128037050920959 731117761169605226 5207 +1 C23H28O8 [M + H]+ C23H29O8+ Shikimates and Phenylpropanoids 0.997 Lignans 0.998 Furofuranoid lignans 0.764 Lignans, neolignans and related compounds 0.916 Furanoid lignans 0.976 Furofuran lignans 0.881 Furofuran lignans 0.881 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Furofurans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 433.186 526 8.765 731127531490484979 731117761211548270 5208 +1 C9H7Br4N3O [M + Na]+ C9H7Br4N3NaO+ Alkaloids 0.689 Proline alkaloids 0.289 Pyrrole alkaloids 0.283 Organohalogen compounds 0.999 Aryl halides 0.766 Aryl bromides 0.773 Aryl bromides 0.773 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Alkyl bromides; Aryl bromides; Carboxylic acid derivatives; Organobromides; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 511.719 526 8.766 731127505120895613 731117761249297010 5209 +1 C19H21NO5 [M + H]+ C19H22NO5+ Alkaloids 0.427 Lysine alkaloids 0.111 Piperidine alkaloids 0.111 Organoheterocyclic compounds 0.984 Benzodioxoles 0.871 Benzodioxoles 0.871 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 344.150 526 8.767 731127530169279197 731117761291240054 5210 +1 C31H38N2O6 [M + H]+ C31H39N2O6+ Terpenoids 0.481 Meroterpenoids 0.585 Spriromeroterpenoids 0.406 Organoheterocyclic compounds 0.927 Isoindoles and derivatives 0.808 Isoindolines 0.799 Isoindolones 0.754 Isoindolones 0.754 Organic compounds; Organoheterocyclic compounds; Isoindoles; Alkyl aryl ethers; Alcohols and polyols; Phenols; Lactams; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Isoindoles and derivatives; Isoindolones; Carbonyl compounds; Benzenoids; Isoindolines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Coumarans; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 535.281 526 8.768 731127539950396248 731117761333183098 5211 +1 C29H32N2O8 [M + H]+ C29H33N2O8+ Shikimates and Phenylpropanoids 0.944 Coumarins 0.962 Simple coumarins 0.804 Phenylpropanoids and polyketides 0.813 Coumarins and derivatives 0.878 Coumarins and derivatives 0.878 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Benzopyrans; Coumarins and derivatives; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Pyranones and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 537.224 526 8.771 731127612667045268 731117761370931838 5212 +1 C17H19NO4 [M + H]+ C17H20NO4+ Alkaloids 0.998 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 302.139 526 8.771 731127549274334143 731117761412874882 5213 +1 C30H25N3O6 [M + H]+ C30H26N3O6+ Alkaloids 0.787 Tryptophan alkaloids 0.842 Pyrroloquinoline alkaloids 0.228 Organic acids and derivatives 0.987 Carboxylic acids and derivatives 0.955 Amino acids, peptides, and analogues 0.569 Amino acids and derivatives 0.566 Amino acids and derivatives 0.566 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Lactams; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 524.182 526 8.772 731127548334810036 731117761450623622 5214 +1 C31H34N2O8 [M + H]+ C31H35N2O8+ Polyketides 0.470 Polycyclic aromatic polyketides 0.180 Isoquinoline alkaloids 0.098 Organoheterocyclic compounds 0.872 Piperidines 0.502 N-acylpiperidines 0.722 N-acylpiperidines 0.722 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl ketones; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 563.240 526 8.773 731127557692302348 731117761488372362 5215 +1 C13H25N2O2S [M + H]+ C13H26N2O2S+ Alkaloids 0.541 Oligopeptides 0.070 Imidazole alkaloids 0.059 Benzenoids 0.761 Benzene and substituted derivatives 0.724 Phenoxy compounds 0.563 Phenoxy compounds 0.563 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Phenols; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Benzenoids; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 274.171 526 8.774 731127563899872339 731117761526121102 5216 +1 C29H32O7 [M + H]+ C29H33O7+ Shikimates and Phenylpropanoids 0.984 Lignans 0.803 Dibenzylbutane lignans 0.429 Benzenoids 0.998 Phenols 0.959 Benzenediols 0.935 Catechols 0.890 Catechols 0.890 Organic compounds; Alkyl aryl ethers; Phenols; Catechols; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzenediols; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 493.222 527 8.776 731127577493611714 731117761563869842 5217 +1 C27H24O6 [M + H]+ C27H25O6+ Shikimates and Phenylpropanoids 1.000 Lignans 0.901 Oligomeric stibenes 0.433 Lignans, neolignans and related compounds 0.728 Lignans, neolignans and related compounds 0.728 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Catechols; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzenediols; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 445.165 527 8.776 731127738064152635 731117761605812886 5218 +1 C32H36N2O9 [M + H]+ C32H37N2O9+ Alkaloids 0.363 Tyrosine alkaloids 0.089 Isoquinoline alkaloids 0.092 Organoheterocyclic compounds 0.981 Piperidines 0.881 N-acylpiperidines 0.927 N-acylpiperidines 0.927 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 593.250 527 8.777 731127636318725647 731117761681310366 5220 +1 C30H34N2O8 [M + H]+ C30H35N2O8+ Polyketides 0.187 Flavonoids 0.052 Flavones 0.085 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.994 Amino acids, peptides, and analogues 0.650 Amino acids and derivatives 0.647 N-acyl-alpha amino acids 0.725 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ketones; Benzopyrans; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; N-acyl-alpha amino acids; Benzenoids; N-acylpyrrolidines; 1-benzopyrans; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Proline and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 551.240 527 8.777 731127792099371232 731117761643561626 5219 +1 C19H25NO7 [M + H]+ C19H26NO7+ Alkaloids 0.206 Phenylpropanoids (C6-C3) 0.040 Pyrrolidine alkaloids 0.019 Benzenoids 0.993 Phenol ethers 0.990 Anisoles 0.978 Anisoles 0.978 Organic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Fatty Acyls; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 380.171 527 8.778 731127535730926358 731117761761002150 5222 +1 C17H21NO5 [M + H]+ C17H22NO5+ Amino acids and Peptides 0.417 Phenylpropanoids (C6-C3) 0.867 Cinnamic acid amides 0.801 Phenylpropanoids and polyketides 0.776 Cinnamic acids and derivatives 0.780 Cinnamic acids and derivatives 0.780 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid imides; N-substituted carboxylic acid imides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dicarboximides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 320.150 527 8.778 731127537005994785 731117761798750890 5223 +1 C19H25NO7 [M + Na]+ C19H25NNaO7+ Alkaloids 0.998 Tyrosine alkaloids 0.930 Amarylidaceae alkaloids 0.214 Organic acids and derivatives 0.989 Carboxylic acids and derivatives 0.983 Amino acids, peptides, and analogues 0.644 Amino acids and derivatives 0.644 Amino acids and derivatives 0.644 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 402.153 527 8.779 731127540994777955 731117761840693934 5224 +1 C12H8O3 [M + H]+ C12H9O3+ Shikimates and Phenylpropanoids 0.804 Styrylpyrones 0.244 Kavalactones and derivatives 0.247 Organoheterocyclic compounds 0.994 Benzodioxoles 0.982 Benzodioxoles 0.982 Organic compounds; Organoheterocyclic compounds; Aldehydes; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 201.055 527 8.779 731127552034186209 731117761878442674 5225 +1 C23H31NO3 [M + H]+ C23H32NO3+ Alkaloids 0.932 Pseudoalkaloids (transamidation) 0.129 Quinoline alkaloids 0.298 Organoheterocyclic compounds 0.989 Pyridines and derivatives 0.517 Pyridines and derivatives 0.517 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Lactams; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 370.238 527 8.779 731127617066870205 731117761924580022 5226 +1 C21H32N2O7 [M + H]+ C21H33N2O7+ Alkaloids 0.360 Ornithine alkaloids 0.107 Phenylethylamines 0.013 Benzenoids 0.966 Phenol ethers 0.953 Anisoles 0.941 Anisoles 0.941 Organic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Fatty Acyls; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 425.229 527 8.780 731127542307595118 731117761966523066 5227 +1 C17H13NO4 [M + H]+ C17H14NO4+ Alkaloids 1.000 Tyrosine alkaloids 0.932 Aporphine alkaloids 0.808 Alkaloids and derivatives 0.795 Aristolactams 0.997 Aristolactams 0.997 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Phenanthrenes and derivatives; Alkyl aryl ethers; Phenols; Anisoles; Lactams; Indoles and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Isoindoles and derivatives; Isoindolones; Phenol ethers; Benzenoids; Isoindolines; Aristolactams; Phenanthrols; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 296.092 527 8.781 731127537995850540 731117762008466110 5228 +1 C31H36N2O10 [M + H]+ C31H37N2O10+ Polyketides 0.523 Aromatic polyketides 0.309 Depsides and depsidones 0.464 Organic acids and derivatives 0.985 Carboxylic acids and derivatives 0.922 Amino acids, peptides, and analogues 0.703 Amino acids and derivatives 0.703 Alpha amino acids and derivatives 0.761 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ketones; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Vinylogous acids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 597.245 527 8.784 731127730728314883 731117762050409154 5229 +1 C17H21NO4 [M + H]+ C17H22NO4+ Alkaloids 0.733 Phenylpropanoids (C6-C3) 0.837 Cinnamic acid amides 0.285 Phenylpropanoids and polyketides 0.993 Cinnamic acids and derivatives 0.996 Hydroxycinnamic acids and derivatives 0.631 Coumaric acids and derivatives 0.574 Coumaric acids and derivatives 0.574 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; N-acylpiperidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 304.155 527 8.785 731127723971291095 731117762092352198 5230 +1 C14H16O5 [M + H]+ C14H17O5+ Polyketides 0.420 Cyclic polyketides 0.248 Cinnamic acids and derivatives 0.143 Benzenoids 0.905 Phenol ethers 0.858 Anisoles 0.835 Anisoles 0.835 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 265.107 527 8.786 731127730627651576 731117762130100938 5231 +1 C36H34N2O8 [M + H]+ C36H35N2O8+ Alkaloids 0.434 Tyrosine alkaloids 0.353 Anthraquinones and anthrones 0.101 Lignans, neolignans and related compounds 0.421 Aryltetralin lignans 0.704 Aryltetralin lignans 0.704 Organic compounds; Naphthalenes; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Naphthalenecarboxylic acids and derivatives; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryltetralin lignans; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 623.240 527 8.788 731127676697290424 731117762205598418 5233 +1 C14H25NO2S [M + H]+ C14H26NO2S+ Terpenoids 0.961 Monoterpenoids 0.859 Menthane monoterpenoids 0.520 Lipids and lipid-like molecules 0.693 Prenol lipids 0.688 Monoterpenoids 0.562 Monoterpenoids 0.562 Organic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Prenol lipids; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Monoterpenoids; Carbonyl compounds; Sulfinyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 272.168 527 8.788 731127734813567023 731117762167849678 5232 +1 C22H24NO2 [M + Na]+ C22H24NNaO2+ Alkaloids 0.903 Tyrosine alkaloids 0.267 Isoquinoline alkaloids 0.186 Benzenoids 0.998 Phenol ethers 0.874 Anisoles 0.749 Anisoles 0.749 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 357.170 527 8.789 731127628420851180 731117762243347158 5234 +1 C21H23NO5 [M + H]+ C21H24NO5+ Amino acids and Peptides 0.901 Phenylpropanoids (C6-C3) 0.990 Cinnamic acid amides 0.991 Phenylpropanoids and polyketides 0.990 Cinnamic acids and derivatives 0.996 Cinnamic acid amides 0.856 Cinnamic acid amides 0.856 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 370.166 528 8.792 731127794943109355 731117762281095898 5235 +1 C25H35NO8 [M + H]+ C25H36NO8+ Shikimates and Phenylpropanoids 0.464 Lignans 0.602 Isoquinoline alkaloids 0.027 Benzenoids 0.997 Phenol ethers 0.989 Anisoles 0.983 Anisoles 0.983 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Dialkyl ethers; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 478.244 528 8.795 731127549437912011 731117762323038942 5236 +1 C27H37NO6 [M + H]+ C27H38NO6+ Polyketides 0.770 Linear polyketides 0.948 Open-chain polyketides 0.674 Lipids and lipid-like molecules 0.520 Lipids and lipid-like molecules 0.520 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 472.270 528 8.795 731127888656444408 731117762360787682 5237 +1 C23H29NO2 [M + H]+ C23H30NO2+ Alkaloids 0.993 Tryptophan alkaloids 0.555 Quinoline alkaloids 0.749 Organoheterocyclic compounds 0.998 Quinolines and derivatives 0.546 Quinolones and derivatives 0.553 Quinolones and derivatives 0.553 Organic compounds; Organoheterocyclic compounds; Quinolones and derivatives; Pyridines and derivatives; Organonitrogen compounds; Organooxygen compounds; Quinolines and derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 352.228 528 8.796 731127552642360300 731117762402730726 5238 +1 C14H24N2O2 [M + H]+ C14H25N2O2+ Terpenoids 0.493 Ornithine alkaloids 0.144 Tropane alkaloids 0.023 Organic acids and derivatives 0.974 Carboxylic acids and derivatives 0.967 Amino acids, peptides, and analogues 0.701 Amino acids and derivatives 0.701 Amino acids and derivatives 0.701 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Furans; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Dialkylamines; Amines; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 253.191 528 8.799 731127677297075907 731117762440479466 5239 +1 C17H21NO2 [M + Na]+ C17H21NNaO2+ Alkaloids 0.984 Tryptophan alkaloids 0.290 Acridone alkaloids 0.245 Benzenoids 0.984 Phenol ethers 0.530 Phenol ethers 0.530 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 294.147 528 8.800 731127559323886636 731117762515976946 5241 +1 C15H25NO2 [M + H]+ C15H26NO2+ Fatty acids 0.841 Fatty amides 0.941 N-acyl amines 0.395 Lipids and lipid-like molecules 0.629 Fatty Acyls 0.571 Fatty amides 0.602 N-acyl amines 0.573 N-acyl amines 0.573 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 252.196 528 8.801 731127629674948087 731117762553725686 5242 +1 C19H28N2O5 [M + H]+ C19H29N2O5+ Alkaloids 0.921 Tyrosine alkaloids 0.818 Phenylethylamines 0.315 Organic acids and derivatives 0.931 Carboxylic acids and derivatives 0.903 Amino acids, peptides, and analogues 0.773 Amino acids and derivatives 0.772 Amino acids and derivatives 0.772 Organic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 365.208 528 8.802 731127582690354403 731117762629223166 5244 +1 C17H21NO2 [M + H]+ C17H22NO2+ Alkaloids 0.957 Lysine alkaloids 0.354 Piperidine alkaloids 0.103 Benzenoids 0.997 Phenols 0.937 1-hydroxy-2-unsubstituted benzenoids 0.952 1-hydroxy-2-unsubstituted benzenoids 0.952 Organic compounds; Organoheterocyclic compounds; Phenols; Pyrrolidines; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 272.165 528 8.802 731127558090761240 731117762666971906 5245 +1 C12H13BN4O2 [M + H]+ C12H14BN4O2+ Alkaloids 0.228 Small peptides 0.193 Dipeptides 0.004 Benzenoids 0.992 Benzene and substituted derivatives 0.965 Benzoic acids and derivatives 0.759 Benzamides 0.673 Benzamides 0.673 Organic compounds; Organoheterocyclic compounds; Benzoic acids and derivatives; Benzamides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Organometallic compounds; Carboxylic acid amides; Boronic acid derivatives; Carboxylic acid derivatives; Organometalloid compounds; Secondary carboxylic acid amides; Benzene and substituted derivatives; Benzenoids; Organoboron compounds; Organic salts; Organic oxides; Organic metalloid salts; Organic metal salts; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 256.124 528 8.803 731127560477320251 731117762708914950 5246 +3 C18H17F2NO6S [M + Na]+ C18H17F2NNaO6S+ Shikimates and Phenylpropanoids 0.325 Coumarins 0.138 Simple coumarins 0.099 Benzenoids 0.998 Benzene and substituted derivatives 0.979 Benzenesulfonamides 0.538 Benzenesulfonamides 0.538 Organic compounds; Organosulfur compounds; Benzenesulfonamides; Halobenzenes; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organosulfonic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Aryl fluorides; Fluorobenzenes; Monocarboxylic acids and derivatives; Sulfonyls; Carboxylic acids; Organofluorides; Organosulfonamides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Aminosulfonyl compounds; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Benzenesulfonyl compounds; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 436.065 528 8.803 731127693436757807 731117762746663690 5247 +1 C17H21NO3 [M + H]+ C17H22NO3+ Alkaloids 0.994 Lysine alkaloids 0.997 Piperidine alkaloids 0.999 Organoheterocyclic compounds 1.000 Benzodioxoles 0.661 Benzodioxoles 0.661 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 288.160 528 8.804 731127561827886151 731117762784412430 5248 +1 C15H14O [M + H]+ C15H15O+ Shikimates and Phenylpropanoids 0.984 Phenylpropanoids (C6-C3) 0.847 Monomeric stilbenes 0.551 Benzenoids 0.997 Phenol ethers 0.658 Anisoles 0.640 Anisoles 0.640 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 211.112 528 8.804 731127566005412958 731117762826355474 5249 +1 C29H32N2O7 [M + H]+ C29H33N2O7+ Amino acids and Peptides 0.310 Coumarins 0.043 Depsides and depsidones 0.046 Organic acids and derivatives 0.996 Carboxylic acids and derivatives 0.987 Amino acids, peptides, and analogues 0.923 Amino acids and derivatives 0.922 N-acyl-alpha amino acids 0.689 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ketones; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Benzene and substituted derivatives; Phenol ethers; N-acyl-alpha amino acids; Pyrrolidine carboxylic acids; Benzenoids; N-acylpyrrolidines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Proline and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 521.229 528 8.807 731127633500153347 731117762939601694 5252 +3 C16H18ClN3O5S [M + Na]+ C16H18ClN3NaO5S+ Alkaloids 0.400 Proline alkaloids 0.009 Cyclamides 0.009 Benzenoids 0.994 Benzene and substituted derivatives 0.969 Aniline and substituted anilines 0.584 Methoxyanilines 0.529 Methoxyanilines 0.529 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Halobenzenes; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Aniline and substituted anilines; Organooxygen compounds; Azoles; Aryl chlorides; Chlorobenzenes; Organochlorides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Organic oxides; Methoxyanilines; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 422.055 528 8.807 731127582468056281 731117762981544738 5253 +4 C30H53N3O19 [M + H]+ C30H54N3O19+ Amino acids and Peptides 0.235 Monoterpenoids 0.443 Secoiridoid monoterpenoids 0.105 Phenylpropanoids and polyketides 0.954 Cinnamic acids and derivatives 0.983 Hydroxycinnamic acids and derivatives 0.903 Coumaric acids and derivatives 0.818 Coumaric acids and derivatives 0.818 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty acid esters; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 760.334 528 8.807 731127855500470956 731117763019293478 5254 +1 C16H15NO2 [M + H]+ C16H16NO2+ Alkaloids 0.600 Flavonoids 0.325 Chalcones 0.232 Benzenoids 0.999 Benzene and substituted derivatives 0.996 Anilides 0.929 Aromatic anilides 0.687 Benzanilides 0.698 Organic compounds; Ketones; Benzoic acids and derivatives; Benzamides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Anilides; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl ketones; Organic oxides; Hydrocarbon derivatives; Phenylketones; Aryl-phenylketones; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Aromatic anilides; Benzanilides; Chemical entities 254.118 529 8.809 731127568157090933 731117763057042218 5255 +1 C17H17F2N5O4S [M + K]+ C17H17F2KN5O4S+ Alkaloids 0.777 Pseudoalkaloids (transamidation) 0.028 Cyclamides 0.052 Benzenoids 0.962 Phenol ethers 0.735 Anisoles 0.642 Anisoles 0.642 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organohalogen compounds; Organosulfonic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Alkyl fluorides; Aryl fluorides; Fluorobenzenes; Sulfonyls; Organofluorides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 464.060 529 8.809 731127606329451862 731117763136734002 5257 +1 C17H20BrN3O5 [M + H]+ C17H21BrN3O5+ Alkaloids 0.401 Phenylpropanoids (C6-C3) 0.281 Imidazole alkaloids 0.151 Phenylpropanoids and polyketides 0.602 Cinnamic acids and derivatives 0.750 Cinnamic acids and derivatives 0.750 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Styrenes; Alkyl aryl ethers; Anisoles; Piperazines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Aryl bromides; Carboxylic acid derivatives; Bromobenzenes; Organobromides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Diazinanes; Benzenoids; Aryl halides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 426.067 529 8.811 731127587866125573 731117763174482742 5258 +1 C20H21NO4 [M + H]+ C20H22NO4+ Alkaloids 0.645 Lysine alkaloids 0.502 Piperidine alkaloids 0.427 Organoheterocyclic compounds 0.974 Benzodioxoles 0.953 Benzodioxoles 0.953 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 340.155 529 8.812 731127796474030326 731117763212231482 5259 +1 C32H34N2O8 [M + H]+ C32H35N2O8+ Shikimates and Phenylpropanoids 0.358 Isoflavonoids 0.116 Isoquinoline alkaloids 0.135 Organoheterocyclic compounds 0.978 Benzopyrans 0.826 1-benzopyrans 0.862 Chromones 0.676 Chromones 0.676 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Phenols; Chromones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Benzenoids; Amines; 1-benzopyrans; Aralkylamines; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 575.240 529 8.813 731127640747910693 731117763249980222 5260 +1 C16H18O7 [M + Na]+ C16H18NaO7+ Shikimates and Phenylpropanoids 0.779 Phenylpropanoids (C6-C3) 0.958 Cinnamic acids and derivatives 0.937 Phenylpropanoids and polyketides 0.983 Cinnamic acids and derivatives 0.979 Hydroxycinnamic acids and derivatives 0.887 Coumaric acids and derivatives 0.919 Coumaric acids and derivatives 0.919 Organic compounds; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 345.094 529 8.813 731127593071256848 731117763291923266 5261 +1 C26H16O6 [M + K]+ C26H16KO6+ Shikimates and Phenylpropanoids 0.995 Flavonoids 0.758 Chalcones 0.788 Phenylpropanoids and polyketides 0.957 Linear 1,3-diarylpropanoids 0.510 Chalcones and dihydrochalcones 0.536 Retrochalcones 0.586 Retrochalcones 0.586 Organic compounds; Organoheterocyclic compounds; Styrenes; Furans; Ketones; Benzopyrans; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Acryloyl compounds; Benzofurans; Organooxygen compounds; Cinnamic acids and derivatives; Enones; Chalcones and dihydrochalcones; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Alpha,beta-unsaturated carbonyl compounds; 1-benzopyrans; Linear 1,3-diarylpropanoids; Retrochalcones; Aryl ketones; Alpha,beta-unsaturated ketones; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 463.056 529 8.814 731127600792970556 731117763329672006 5262 +1 C17H20N2O7S [M + K]+ C17H20KN2O7S+ Amino acids and Peptides 0.476 Phenylpropanoids (C6-C3) 0.711 Cinnamic acid amides 0.153 Phenylpropanoids and polyketides 0.845 Cinnamic acids and derivatives 0.883 Cinnamic acids and derivatives 0.883 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organosulfonic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Cinnamic acids and derivatives; Sulfonyls; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 435.062 529 8.815 731127894562024546 731117763371615050 5263 +1 C17H15NO7 [M + H]+ C17H16NO7+ Amino acids and Peptides 0.413 Phenylpropanoids (C6-C3) 0.872 Cinnamic acid amides 0.620 Phenylpropanoids and polyketides 0.977 Cinnamic acids and derivatives 0.973 Cinnamic acids and derivatives 0.973 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyridines and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid imides; N-substituted carboxylic acid imides; Carbonyl compounds; Hydropyridines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dicarboximides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 346.094 529 8.816 731127604903388487 731117763409363790 5264 +1 C21H21ClO7 [M + K]+ C21H21ClKO7+ Polyketides 0.987 Aromatic polyketides 0.977 Griseofulvins 0.989 Organoheterocyclic compounds 0.939 Benzofurans 0.551 Benzofurans 0.551 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organohalogen compounds; Benzofurans; Organooxygen compounds; Aryl chlorides; Organochlorides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Cyclic ketones; Aryl ketones; Aryl alkyl ketones; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Coumarans; Cyclohexenones; Organic oxygen compounds; Chemical entities 459.062 529 8.819 731128025730494396 731117763447112530 5265 +1 C13H14O3 [M + H]+ C13H15O3+ Polyketides 0.407 Naphthalenes 0.675 Naphthalenes and derivatives 0.395 Benzenoids 0.999 Naphthalenes 0.751 Naphthalenes 0.751 Organic compounds; Naphthalenes; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 219.102 529 8.820 731127609898804617 731117763484861270 5266 +2 C15H22N5O11P [M + Na]+ C15H22N5NaO11P+ Carbohydrates 0.996 Nucleosides 0.957 Purine nucleotides 0.963 Nucleosides, nucleotides, and analogues 0.968 Purine nucleotides 0.923 Purine nucleotide sugars 0.815 Purine nucleotide sugars 0.815 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrimidines and pyrimidine derivatives; Imidazoles; Alcohols and polyols; Purines and purine derivatives; Organic acids and derivatives; Organonitrogen compounds; Nucleosides, nucleotides, and analogues; Organooxygen compounds; Organic phosphoric acids and derivatives; Phosphate esters; Azoles; Organic oxoanionic compounds; Aminopyrimidines and derivatives; Purine nucleotide sugars; Pyridine nucleotides; Diazines; Pentoses; Purine nucleotides; Monosaccharides; Monosaccharide phosphates; Purine ribonucleotides; Purine ribonucleoside monophosphates; Purine ribonucleoside diphosphates; Secondary alcohols; Imidazopyrimidines; Organic pyrophosphates; Glycosyl compounds; Glycosylamines; Pentose phosphates; Polyols; Substituted imidazoles; N-substituted imidazoles; Amines; Primary amines; Tetrahydrofurans; 6-aminopurines; Alkyl phosphates; Monoalkyl phosphates; Imidolactams; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 502.093 529 8.820 731127643809752624 731117763522610010 5267 +1 C19H15N3O6 [M + K]+ C19H15KN3O6+ Alkaloids 0.576 Anthranilic acid alkaloids 0.246 Simple coumarins 0.117 Benzenoids 0.998 Phenol ethers 0.912 Anisoles 0.917 Anisoles 0.917 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Organic nitro compounds; Carboxylic acid esters; Organic oxoazanium compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Propargyl-type 1,3-dipolar organic compounds; Organic oxides; Methoxybenzenes; C-nitro compounds; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Nitroaromatic compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 420.059 529 8.820 731127700806149978 731117763564553054 5268 +1 C22H24O6 [M + H]+ C22H25O6+ Shikimates and Phenylpropanoids 0.998 Lignans 0.997 Furofuranoid lignans 0.875 Lignans, neolignans and related compounds 0.926 Furanoid lignans 0.942 Furofuran lignans 0.889 Furofuran lignans 0.889 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Furofurans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 385.165 529 8.821 731127656719820371 731117763644244838 5270 +3 C29H24N2O5 [M + Na]+ C29H24N2NaO5+ Shikimates and Phenylpropanoids 0.647 Flavonoids 0.674 Chalcones 0.682 Phenylpropanoids and polyketides 0.965 Cinnamic acids and derivatives 0.949 Cinnamic acids and derivatives 0.949 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 503.159 529 8.821 731127666098284148 731117763681993578 5271 +3 C23H33N5O3 [M + Na]+ C23H33N5NaO3+ Amino acids and Peptides 0.911 Small peptides 0.847 Dipeptides 0.275 Organic acids and derivatives 0.967 Carboxylic acids and derivatives 0.952 Amino acids, peptides, and analogues 0.860 Amino acids and derivatives 0.853 N-acyl-alpha amino acids and derivatives 0.587 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Benzoic acids and derivatives; Benzamides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Guanidines; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Carboximidamides; Fatty Acyls; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 450.249 529 8.822 731127705277278078 731117763757491058 5273 +1 C22H22O5 [M + H]+ C22H23O5+ Shikimates and Phenylpropanoids 0.995 Lignans 0.926 Dibenzocyclooctadienes lignans 0.850 Phenylpropanoids and polyketides 0.588 Tannins 0.474 Hydrolyzable tannins 0.549 Hydrolyzable tannins 0.549 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Lignans, neolignans and related compounds; Dibenzocyclooctadiene lignans; Hydrolyzable tannins; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 367.154 529 8.822 731127614042777002 731117763837182842 5275 +1 C22H26O7 [M + H]+ C22H27O7+ Shikimates and Phenylpropanoids 0.998 Lignans 0.997 Furofuranoid lignans 0.988 Lignans, neolignans and related compounds 0.948 Furanoid lignans 0.989 Furofuran lignans 0.984 Furofuran lignans 0.984 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Furofurans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 403.175 529 8.822 731128060639686905 731117763950429054 5276 +1 C19H19Cl2NO4 [M + Na]+ C19H19Cl2NNaO4+ Amino acids and Peptides 0.795 Phenylpropanoids (C6-C3) 0.568 Cinnamic acid amides 0.703 Phenylpropanoids and polyketides 0.980 Cinnamic acids and derivatives 0.989 Cinnamic acid amides 0.687 Cinnamic acid amides 0.687 Organic compounds; Halobenzenes; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Aryl chlorides; Carboxylic acid derivatives; Chlorobenzenes; Organochlorides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dichlorobenzenes; Cinnamic acid amides; Aryl halides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 418.059 529 8.823 731127728547276781 731117763988177794 5279 +1 C35H38O15 [M + K]+ C35H38KO15+ Shikimates and Phenylpropanoids 0.960 Lignans 0.985 Arylnaphthalene and aryltetralin lignans 0.707 Lignans, neolignans and related compounds 0.908 Lignans, neolignans and related compounds 0.908 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Benzodioxoles; Organooxygen compounds; Fatty acid esters; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Lignans, neolignans and related compounds; Naphthofurans; Acetals; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 737.186 529 8.823 731128183155307279 731117764025926534 5280 +1 C31H36N2O11 [M + H]+ C31H37N2O11+ Polyketides 0.526 Aromatic polyketides 0.493 Depsides and depsidones 0.462 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.986 Amino acids, peptides, and analogues 0.769 Amino acids and derivatives 0.768 N-acyl-alpha amino acids and derivatives 0.515 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Vinylogous acids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 613.240 529 8.824 731128358460438574 731117764072063882 5281 +1 C17H19NO5 [M - H2O + H]+ C17H18NO4+ Alkaloids 0.958 Anthranilic acid alkaloids 0.258 Acridone alkaloids 0.085 Benzenoids 0.989 Benzene and substituted derivatives 0.700 Methoxybenzenes 0.787 Dimethoxybenzenes 0.666 Dimethoxybenzenes 0.666 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 300.123 529 8.825 731127617876370888 731117764109812622 5282 +1 C17H18NO5 [M + H]+ C17H19NO5+ Amino acids and Peptides 0.466 Phenylpropanoids (C6-C3) 0.917 Cinnamic acid amides 0.729 Phenylpropanoids and polyketides 0.979 Cinnamic acids and derivatives 0.967 Cinnamic acids and derivatives 0.967 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyridines and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid imides; N-substituted carboxylic acid imides; Carbonyl compounds; Hydropyridines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dicarboximides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 317.127 529 8.825 731127636645881371 731117764151755666 5283 +1 C11H9O4 [M + H]+ C11H10O4+ Shikimates and Phenylpropanoids 0.909 Coumarins 0.944 Simple coumarins 0.839 Phenylpropanoids and polyketides 0.645 Coumarins and derivatives 0.632 Coumarins and derivatives 0.632 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Benzopyrans; Alkyl aryl ethers; Phenols; Anisoles; Coumarins and derivatives; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Pyranones and derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 206.058 530 8.825 731127662717675112 731117764189504406 5284 +1 C39H36O12 [M + K]+ C39H36KO12+ Shikimates and Phenylpropanoids 0.741 Lignans 0.760 Neolignans 0.337 Phenylpropanoids and polyketides 0.923 Cinnamic acids and derivatives 0.897 Hydroxycinnamic acids and derivatives 0.808 Coumaric acids and derivatives 0.822 Coumaric acids and derivatives 0.822 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 735.185 530 8.825 731127685329168105 731117764311139234 5287 +1 C22H39N5O6S [M + K]+ C22H39KN5O6S+ Amino acids and Peptides 0.997 Oligopeptides 0.995 Linear peptides 0.344 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.996 Amino acids, peptides, and analogues 0.992 Peptides 0.926 Oligopeptides 0.656 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenethylamines; Amphetamines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Thioethers; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; N-acyl-alpha amino acids; Benzenoids; Amines; Primary amines; Sulfenyl compounds; Dialkylthioethers; Fatty Acyls; Organic oxides; Azacyclic compounds; Methionine and derivatives; Hydrocarbon derivatives; Amino acids; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Oligopeptides; Chemical entities 540.223 530 8.825 731128172745044645 731117764231447450 5285 +3 C28H37N5O10S2 [M + Na]+ C28H37N5NaO10S2+ Amino acids and Peptides 0.871 Oligopeptides 0.226 Cyclamides 0.138 Benzenoids 0.995 Benzene and substituted derivatives 0.986 Benzenesulfonamides 0.846 Benzenesulfonamides 0.846 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Benzenesulfonamides; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organosulfonic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Sulfonyls; Organosulfonamides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aminosulfonyl compounds; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Benzenesulfonyl compounds; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 690.187 530 8.825 731128927958845823 731117764269196190 5286 +2 C27H39N9O10S2 [M + K]+ C27H39KN9O10S2+ Amino acids and Peptides 0.947 Oligopeptides 1.000 Cyclamides 0.512 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.992 Amino acids, peptides, and analogues 0.968 Peptides 0.538 Peptides 0.538 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Macrolactams; Thiazoles; Alcohols and polyols; Lactams; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Peptides; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Secondary alcohols; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Thiazolecarboxylic acids and derivatives; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 752.187 530 8.825 731127850245007980 731117764348887974 5288 +1 C14H20FN3O3 [M + Na]+ C14H20FN3NaO3+ Alkaloids 0.555 Pseudoalkaloids (transamidation) 0.246 Imidazole alkaloids 0.171 Benzenoids 0.564 Phenol ethers 0.584 Anisoles 0.518 Anisoles 0.518 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl fluorides; Fluorobenzenes; Organofluorides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 320.140 530 8.826 731127669109794452 731117764386636714 5289 +2 C13H17F3N4O2 [M + K]+ C13H17F3KN4O2+ Alkaloids 0.793 Small peptides 0.035 Imidazole alkaloids 0.016 Organoheterocyclic compounds 0.991 Diazines 0.536 Pyrimidines and pyrimidine derivatives 0.544 Pyrimidines and pyrimidine derivatives 0.544 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Triazoles; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Alkyl fluorides; Carboxylic acid derivatives; Diazines; Organofluorides; Carbonyl compounds; Alkyl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 357.093 530 8.826 731127646175340092 731117764462134194 5291 +3 C12H18ClNO4 [M + H]+ C12H19ClNO4+ Polyketides 0.623 Oligopeptides 0.162 Azaphilones 0.226 Organic acids and derivatives 0.909 Carboxylic acids and derivatives 0.801 Carboxylic acid derivatives 0.628 Carboxylic acid derivatives 0.628 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Alkyl chlorides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Organochlorides; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 276.100 530 8.826 731128177476219613 731117764424385454 5290 +2 C40H35BrN6O4 [M + H]+ C40H36BrN6O4+ Alkaloids 0.450 Tryptophan alkaloids 0.195 Carboline alkaloids 0.297 Organic acids and derivatives 0.914 Carboxylic acids and derivatives 0.904 Amino acids, peptides, and analogues 0.568 Amino acids and derivatives 0.568 Amino acids and derivatives 0.568 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Halobenzenes; Styrenes; Pyridines and derivatives; Alkyl aryl ethers; Anisoles; Piperazines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Cinnamic acids and derivatives; Aryl bromides; Carboxylic acid derivatives; Bromobenzenes; Organobromides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Diazinanes; Benzenoids; Aryl halides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 743.193 530 8.826 731128529768398098 731117764537631674 5293 +3 C18H21ClO5 [M + H]+ C18H22ClO5+ Shikimates and Phenylpropanoids 0.700 Phenylpropanoids (C6-C3) 0.678 Cinnamic acids and derivatives 0.364 Phenylpropanoids and polyketides 0.984 Cinnamic acids and derivatives 0.984 Hydroxycinnamic acids and derivatives 0.737 Coumaric acids and derivatives 0.857 Coumaric acids and derivatives 0.857 Organic compounds; Lipids and lipid-like molecules; Halobenzenes; Styrenes; Coumaric acids and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organooxygen compounds; Fatty acid esters; Cinnamic acids and derivatives; Aryl chlorides; Carboxylic acid derivatives; Chlorobenzenes; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Organochlorides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 353.116 530 8.826 731128422541015595 731117764579574718 5294 +2 C15H31NO7 [M + H]+ C15H32NO7+ Alkaloids 0.692 Ornithine alkaloids 0.140 Phenylethylamines 0.139 Benzenoids 0.857 Phenol ethers 0.634 Phenol ethers 0.634 Organic compounds; Alcohols and polyols; Ethers; Organonitrogen compounds; Organooxygen compounds; Secondary alcohols; 1,2-aminoalcohols; Dialkylamines; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Amines; Secondary amines; Alkanolamines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 338.216 530 8.826 731127855391419032 731117764617323458 5295 +1 C32H41NO11 [M + K]+ C32H41KNO11+ Alkaloids 0.796 Tyrosine alkaloids 0.297 Yohimbine-like alkaloids 0.909 Alkaloids and derivatives 0.699 Yohimbine alkaloids 0.769 Yohimbine alkaloids 0.769 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Styrenes; Coumaric acids and derivatives; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Amino acids and derivatives; Cinnamic acids and derivatives; Carboxylic acid derivatives; Dialkyl ethers; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Yohimbine alkaloids; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Corynanthean-type alkaloids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 654.234 530 8.827 731127826886928772 731117764738958286 5298 +1 C17H19NO5 [M + K]+ C17H19KNO5+ Amino acids and Peptides 0.685 Phenylpropanoids (C6-C3) 0.937 Cinnamic acid amides 0.969 Phenylpropanoids and polyketides 0.908 Cinnamic acids and derivatives 0.965 Hydroxycinnamic acids and derivatives 0.899 Hydroxycinnamic acids and derivatives 0.899 Organic compounds; Styrenes; Phenols; Catechols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Benzenediols; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 356.090 530 8.827 731127673572533932 731117764818650070 5300 +1 C22H28O7 [M + H]+ C22H29O7+ Shikimates and Phenylpropanoids 0.998 Lignans 0.998 Furanoid lignans 0.861 Lignans, neolignans and related compounds 0.939 Furanoid lignans 0.873 Tetrahydrofuran lignans 0.655 7,7'-epoxylignans 0.812 7,7'-epoxylignans 0.812 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 405.192 530 8.827 731128446394022599 731117764780901330 5299 +1 C9H13FN2O2 [M + Na]+ C9H13FN2NaO2+ Alkaloids 0.356 Small peptides 0.108 Pyridine alkaloids 0.028 Benzenoids 0.970 Benzene and substituted derivatives 0.910 Halobenzenes 0.874 Fluorobenzenes 0.881 Fluorobenzenes 0.881 Organic compounds; Halobenzenes; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl fluorides; Fluorobenzenes; Organofluorides; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 223.086 530 8.827 731127830569527728 731117764860593114 5301 +1 C18H28N2O4 [M + H]+ C18H29N2O4+ Alkaloids 0.765 Ornithine alkaloids 0.050 Phenylalanine-derived alkaloids 0.003 Organic acids and derivatives 0.793 Carboxylic acids and derivatives 0.846 Amino acids, peptides, and analogues 0.893 Amino acids and derivatives 0.893 Amino acids and derivatives 0.893 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Oxazinanes; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Morpholines; Carboxylic acid amides; Carboxylic acid derivatives; Dialkyl ethers; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aryl alkyl ketones; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Alkyl-phenylketones; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 337.213 530 8.828 731127670267422368 731117764982227942 5304 +1 C25H33N7O5 [M + H]+ C25H34N7O5+ Amino acids and Peptides 1.000 Oligopeptides 0.926 Tripeptides 0.905 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 1.000 Peptides 0.999 Oligopeptides 0.992 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenols; Phenethylamines; Amphetamines and derivatives; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Guanidines; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Pyrrolidinecarboxamides; Benzene and substituted derivatives; Alpha amino acid amides; N-acyl-alpha amino acids; Benzenoids; Amines; Primary amines; N-acylpyrrolidines; Carboximidamides; Aralkylamines; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Amino acids; Tyrosine and derivatives; Phenylalanine and derivatives; Proline and derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Oligopeptides; Chemical entities 512.264 530 8.828 731127869941459782 731117764902536158 5302 +1 C17H19NO5 [M + Na]+ C17H19NNaO5+ Amino acids and Peptides 0.806 Phenylpropanoids (C6-C3) 0.983 Cinnamic acid amides 0.965 Phenylpropanoids and polyketides 0.982 Cinnamic acids and derivatives 0.982 Cinnamic acids and derivatives 0.982 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyridines and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid imides; N-substituted carboxylic acid imides; Carbonyl compounds; Hydropyridines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dicarboximides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 340.116 530 8.828 731127872529345375 731117764944479202 5303 +1 C12H12O4 [M + H]+ C12H13O4+ Shikimates and Phenylpropanoids 0.837 Phenylpropanoids (C6-C3) 0.611 Cinnamic acids and derivatives 0.358 Benzenoids 0.997 Phenol ethers 0.978 Anisoles 0.975 Anisoles 0.975 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 221.081 530 8.828 731127677615843016 731117765150000118 5308 +1 C14H19F3N2O3 [M + H]+ C14H20F3N2O3+ Alkaloids 0.808 Tryptophan alkaloids 0.045 Phenylalanine-derived alkaloids 0.025 Benzenoids 0.814 Phenol ethers 0.552 Phenol ethers 0.552 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Alkyl fluorides; Carboxylic acid derivatives; Organofluorides; Carbonyl compounds; Phenol ethers; Benzenoids; Alkyl halides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 321.142 530 8.829 731127892775251006 731117765191943162 5309 +1 C27H26O6 [M + H]+ C27H27O6+ Shikimates and Phenylpropanoids 0.999 Stilbenoids 0.534 Pterocarpan 0.464 Phenylpropanoids and polyketides 0.879 Isoflavonoids 0.624 Isoflavans 0.726 Isoflavanols 0.819 Isoflavanols 0.819 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Phenols; Catechols; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzenediols; Isoflavans; Isoflavanols; Benzene and substituted derivatives; Benzenoids; Isoflavonoids; 1-benzopyrans; Oxacyclic compounds; Hydrocarbon derivatives; Coumarans; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 447.181 530 8.829 731127922298957032 731117765271634946 5311 +1 C16H21NO4 [M + H]+ C16H22NO4+ Alkaloids 0.986 Lysine alkaloids 0.341 Piperidine alkaloids 0.255 Benzenoids 0.995 Benzene and substituted derivatives 0.810 Methoxybenzenes 0.822 Dimethoxybenzenes 0.542 Dimethoxybenzenes 0.542 Organic compounds; Organoheterocyclic compounds; Oxazinanes; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Morpholines; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aryl alkyl ketones; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 292.155 530 8.829 731127678312097491 731117765313577990 5312 +1 C16H21NO4 [M + K]+ C16H21KNO4+ Alkaloids 0.855 Lysine alkaloids 0.954 Piperidine alkaloids 0.941 Organoheterocyclic compounds 0.956 Benzodioxoles 0.975 Benzodioxoles 0.975 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 330.111 530 8.829 731127679729772254 731117765351326730 5313 +1 C26H40N2O18 [M + K]+ C26H40KN2O18+ Carbohydrates 0.998 Aminosugars and aminoglycosides 0.753 Polysaccharides 0.629 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.994 Sugar acids and derivatives 0.893 N-acylneuraminic acids 0.874 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Alcohols and polyols; Oligosaccharides; Sugar acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Glucuronides; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Neuraminic acids and derivatives; Sugar amino acids and derivatives; Acetals; Secondary alcohols; Secondary carboxylic acid amides; Pyranoid amino acids and derivatives; Carbonyl compounds; Oxanes; Glucuronic acid derivatives; Glycosyl compounds; C-glycosyl compounds; O-glycosyl compounds; Polyols; C-glucuronides; N-acylneuraminic acids; N-acylneuraminic acids and derivatives; Neuraminic acids; Aminosaccharides; Acetamides; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Ketals; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 707.189 530 8.830 731128536202460536 731117765389075470 5314 +1 C8H13N3O3 [M + Na]+ C8H13N3NaO3+ Alkaloids 0.735 Histidine alkaloids 0.626 Imidazole alkaloids 0.630 Organic oxygen compounds 1.000 Organooxygen compounds 0.991 Ethers 0.715 Alkyl aryl ethers 0.688 Alkyl aryl ethers 0.688 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organonitrogen compounds; Organooxygen compounds; Azoles; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 222.085 530 8.830 731127687153690356 731117765431018514 5315 +1 C16H21NO4 [M + Na]+ C16H21NNaO4+ Alkaloids 0.733 Lysine alkaloids 0.189 Piperidine alkaloids 0.270 Organoheterocyclic compounds 0.903 Benzodioxoles 0.582 Benzodioxoles 0.582 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 314.137 530 8.830 731127689510889227 731117765506515994 5317 +1 C18H19NO4 [M + Na]+ C18H19NNaO4+ Amino acids and Peptides 0.855 Small peptides 0.876 Dipeptides 0.766 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.978 Amino acids and derivatives 0.976 Phenylalanine and derivatives 0.587 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Benzoic acids and derivatives; Benzamides; Hippuric acids and derivatives; Phenethylamines; Amphetamines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Fatty acid esters; Amino acids and derivatives; Alpha amino acid esters; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Beta amino acids and derivatives; Benzene and substituted derivatives; Benzenoids; Methyl esters; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 336.121 530 8.830 731127690119063318 731117765544264734 5318 +1 C22H28O6 [M + Na]+ C22H28NaO6+ Shikimates and Phenylpropanoids 0.993 Lignans 0.997 Furanoid lignans 0.505 Lignans, neolignans and related compounds 0.875 Dibenzylbutane lignans 0.592 Dibenzylbutane lignans 0.592 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 411.179 530 8.831 731127692778252064 731117765619762214 5320 +1 C18H19NO4 [M + K]+ C18H19KNO4+ Amino acids and Peptides 0.794 Small peptides 0.450 Dipeptides 0.347 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.886 Amino acids and derivatives 0.881 N-acyl-alpha amino acids and derivatives 0.560 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Benzoic acids and derivatives; Benzamides; Hippuric acids and derivatives; Phenethylamines; Amphetamines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Fatty acid esters; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Methyl esters; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 352.095 530 8.831 731127858327431878 731117765582013474 5319 +1 C22H28O6 [M + H]+ C22H29O6+ Shikimates and Phenylpropanoids 0.995 Lignans 0.995 Neolignans 0.887 Lignans, neolignans and related compounds 0.835 Lignans, neolignans and related compounds 0.835 Organic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Secondary alcohols; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Phenylpropanes; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 389.197 530 8.832 731127706535569287 731117765657510954 5321 +3 C33H32N6O2 [M + Na]+ C33H32N6NaO2+ Alkaloids 0.840 Anthranilic acid alkaloids 0.090 Purine alkaloids 0.012 Benzenoids 0.998 Benzene and substituted derivatives 0.993 Benzoic acids and derivatives 0.983 Benzamides 0.959 Benzamides 0.959 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Benzoic acids and derivatives; Benzamides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Diazines; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Benzene and substituted derivatives; Benzenoids; Amines; Imidolactams; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 567.249 530 8.832 731127694116235064 731117765699453998 5322 +1 C24H35NO6 [M + H]+ C24H36NO6+ Alkaloids 0.487 Tyrosine alkaloids 0.737 Phenylethylamines 0.119 Benzenoids 0.914 Phenol ethers 0.703 Anisoles 0.646 Anisoles 0.646 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 434.255 530 8.832 731127703129794405 731117765787534390 5324 +1 C20H19NO4 [M + H]+ C20H20NO4+ Amino acids and Peptides 0.475 Phenylpropanoids (C6-C3) 0.845 Cinnamic acid amides 0.942 Phenylpropanoids and polyketides 0.748 Cinnamic acids and derivatives 0.800 Cinnamic acid amides 0.889 Cinnamic acid amides 0.889 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 338.139 530 8.833 731128538064731535 731117765825283130 5325 +1 C17H19NO5 [M + H]+ C17H20NO5+ Alkaloids 0.527 Phenylpropanoids (C6-C3) 0.906 Cinnamic acid amides 0.746 Phenylpropanoids and polyketides 0.970 Cinnamic acids and derivatives 0.951 Cinnamic acids and derivatives 0.951 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid imides; N-substituted carboxylic acid imides; Carbonyl compounds; Hydropyridines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dicarboximides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 318.134 530 8.835 731127704752990065 731117765871420478 5326 +1 C18H19NO5 [M + H]+ C18H20NO5+ Alkaloids 0.995 Lysine alkaloids 0.994 Piperidine alkaloids 0.997 Organoheterocyclic compounds 1.000 Benzodioxoles 0.994 Benzodioxoles 0.994 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 330.134 530 8.835 731127707839997853 731117765913363522 5327 +2 C22H28O6 [M + K]+ C22H28KO6+ Terpenoids 0.573 Sesquiterpenoids 0.239 Quassinoids 0.285 Lipids and lipid-like molecules 0.640 Lipids and lipid-like molecules 0.640 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 427.153 530 8.837 731127707290544020 731117765955306566 5328 +1 C15H19NO4 [M + Na]+ C15H19NNaO4+ Alkaloids 0.982 Lysine alkaloids 0.977 Piperidine alkaloids 0.929 Organoheterocyclic compounds 0.947 Benzodioxoles 0.679 Benzodioxoles 0.679 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 300.122 530 8.838 731127714190174132 731117765993055306 5329 +1 C18H23NO3 [M + H]+ C18H24NO3+ Alkaloids 0.943 Lysine alkaloids 0.989 Piperidine alkaloids 0.996 Organoheterocyclic compounds 0.998 Benzodioxoles 0.979 Benzodioxoles 0.979 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 302.176 530 8.838 731127727100241890 731117766034998350 5330 +1 C20H26N2O4 [M + H]+ C20H27N2O4+ Amino acids and Peptides 0.985 Small peptides 0.980 Dipeptides 0.897 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.969 Amino acids and derivatives 0.968 N-acyl-alpha amino acids and derivatives 0.944 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Benzoic acids and derivatives; Benzamides; Hippuric acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 359.197 530 8.838 731128447148997330 731117766076941394 5331 +1 C25H36N2O2 [M + H]+ C25H37N2O2+ Alkaloids 0.589 Pseudoalkaloids (transamidation) 0.728 Steroidal alkaloids 0.174 Lipids and lipid-like molecules 0.753 Steroids and steroid derivatives 0.507 Steroids and steroid derivatives 0.507 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Prenol lipids; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 397.286 530 8.840 731127711581317032 731117766114690134 5332 +1 C11H14O4 [M + H]+ C11H15O4+ Polyketides 0.730 Phloroglucinols 0.425 Acyl phloroglucinols 0.388 Benzenoids 0.847 Phenols 0.593 Methoxyphenols 0.634 Methoxyphenols 0.634 Organic compounds; Ketones; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 211.097 530 8.841 731127717637892031 731117766152438874 5333 +1 C15H17NO3 [M + Na]+ C15H17NNaO3+ Terpenoids 0.565 Sesquiterpenoids 0.073 Cinnamic acid amides 0.026 Organoheterocyclic compounds 0.985 Furans 0.985 Furoic acid and derivatives 0.508 Furoic acid and derivatives 0.508 Organic compounds; Organoheterocyclic compounds; Furans; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Furoic acid and derivatives; Chemical entities 282.111 530 8.842 731128448210156253 731117766190187614 5334 +1 C12H19F3N2O2 [M + H]+ C12H20F3N2O2+ Alkaloids 0.611 Small peptides 0.054 Phenylethylamines 0.036 Benzenoids 0.950 Benzene and substituted derivatives 0.905 Benzene and substituted derivatives 0.905 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Alkyl fluorides; Organofluorides; Benzene and substituted derivatives; Benzenoids; Alkyl halides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 281.147 531 8.844 731127722985629642 731117766265685094 5336 +1 C14H15NO3 [M + H]+ C14H16NO3+ Alkaloids 0.646 Lysine alkaloids 0.436 Piperidine alkaloids 0.544 Organoheterocyclic compounds 0.998 Benzodioxoles 0.972 Benzodioxoles 0.972 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 246.113 531 8.844 731127730845755406 731117766227936354 5335 +1 C15H19NO4 [M + K]+ C15H19KNO4+ Alkaloids 0.983 Lysine alkaloids 0.950 Piperidine alkaloids 0.901 Organoheterocyclic compounds 0.976 Benzodioxoles 0.960 Benzodioxoles 0.960 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 316.095 531 8.844 731127734247335972 731117766307628138 5337 +1 C22H28O6 [M - H2O + H]+ C22H27O5+ Shikimates and Phenylpropanoids 0.997 Lignans 0.994 Furanoid lignans 0.752 Lignans, neolignans and related compounds 0.858 Furanoid lignans 0.912 Tetrahydrofuran lignans 0.508 7,7'-epoxylignans 0.530 7,7'-epoxylignans 0.530 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 371.186 531 8.845 731127745123166289 731117766383125618 5339 +1 C11H8O4 [M + H]+ C11H9O4+ Shikimates and Phenylpropanoids 0.814 Coumarins 0.778 Simple coumarins 0.626 Phenylpropanoids and polyketides 0.592 Coumarins and derivatives 0.523 Coumarins and derivatives 0.523 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Coumarins and derivatives; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Pyranones and derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 205.050 531 8.845 731128285617960387 731117766425068662 5340 +1 C15H19NO4 [M + H]+ C15H20NO4+ Shikimates and Phenylpropanoids 0.590 Phenylpropanoids (C6-C3) 0.612 Cinnamic acid amides 0.448 Phenylpropanoids and polyketides 0.629 Cinnamic acids and derivatives 0.558 Cinnamic acids and derivatives 0.558 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 278.139 531 8.846 731128286238717390 731117766462817402 5341 +1 C11H23N2O4S [M + H]+ C11H24N2O4S+ Amino acids and Peptides 0.247 Small peptides 0.076 Phenylalanine-derived alkaloids 0.088 Benzenoids 0.266 Benzene and substituted derivatives 0.365 Benzenesulfonamides 0.563 Benzenesulfonamides 0.563 Organic compounds; Organosulfur compounds; Benzenesulfonamides; Organic acids and derivatives; Organosulfonic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Sulfonyls; Carbonyl compounds; Aminosulfonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 280.145 531 8.847 731128290516907502 731117766500566142 5342 +1 C32H36N2O10 [M + H]+ C32H37N2O10+ Shikimates and Phenylpropanoids 0.502 Coumarins 0.423 Simple coumarins 0.303 Organic acids and derivatives 0.992 Carboxylic acids and derivatives 0.957 Amino acids, peptides, and analogues 0.554 Amino acids and derivatives 0.555 Amino acids and derivatives 0.555 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 609.245 531 8.847 731127769328494756 731117766542509186 5343 +1 C22H28O6 [M + H3N + H]+ C22H32NO6+ Shikimates and Phenylpropanoids 0.995 Lignans 0.993 Neolignans 0.779 Lignans, neolignans and related compounds 0.802 Lignans, neolignans and related compounds 0.802 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Phenylpropanes; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 406.223 531 8.847 731128458020633317 731117766622200970 5345 +1 C31H38N2O9 [M + H]+ C31H39N2O9+ Amino acids and Peptides 0.437 Macrolides 0.191 Acridone alkaloids 0.016 Benzenoids 0.962 Phenol ethers 0.775 Anisoles 0.812 Anisoles 0.812 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 583.266 531 8.848 731127740824004678 731117766659949710 5346 +1 C15H18N2O6S [M + K]+ C15H18KN2O6S+ Amino acids and Peptides 0.416 β-lactams 0.100 Cephalosporins 0.065 Benzenoids 0.995 Phenol ethers 0.990 Anisoles 0.984 Anisoles 0.984 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 393.051 531 8.848 731127769005533337 731117766802556050 5347 +1 C16H13NO6S [M + H]+ C16H14NO6S+ Shikimates and Phenylpropanoids 0.412 β-lactams 0.113 Simple coumarins 0.339 Benzenoids 0.995 Phenol ethers 0.982 Anisoles 0.974 Anisoles 0.974 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 348.053 531 8.849 731127746184325212 731117766848693398 5348 +1 C36H41N3O10 [M + K]+ C36H41KN3O10+ Amino acids and Peptides 0.441 Macrolides 0.485 Depsipeptides 0.101 Organic acids and derivatives 0.996 Carboxylic acids and derivatives 0.987 Amino acids, peptides, and analogues 0.648 Amino acids and derivatives 0.637 Alpha amino acids and derivatives 0.599 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 714.243 531 8.849 731127809648339226 731117766886442138 5349 +1 C15H17NO3 [M + H]+ C15H18NO3+ Alkaloids 0.997 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Phenylpropanoids and polyketides 0.310 Cinnamic acids and derivatives 0.513 Cinnamic acids and derivatives 0.513 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 260.128 531 8.849 731127810214570288 731117766928385182 5350 +1 C14H17NO3 [M + H]+ C14H18NO3+ Alkaloids 0.524 Ornithine alkaloids 0.097 Pyrrolidine alkaloids 0.248 Benzenoids 0.995 Phenol ethers 0.718 Phenol ethers 0.718 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Lactams; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Pyrrolidones; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Pyrrolidine-2-ones; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 248.128 531 8.849 731127746368874599 731117766966133922 5351 +1 C16H19ClO5 [M + K]+ C16H19ClKO5+ Polyketides 0.572 Aromatic polyketides 0.178 Zearalenones 0.087 Benzenoids 0.998 Benzene and substituted derivatives 0.969 Phenoxyacetic acid derivatives 0.529 Phenoxyacetic acid derivatives 0.529 Organic compounds; Halobenzenes; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organooxygen compounds; Phenoxyacetic acid derivatives; Aryl chlorides; Chlorobenzenes; Monocarboxylic acids and derivatives; Carboxylic acids; Organochlorides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 365.056 531 8.850 731127834394733009 731117767008076966 5352 +1 C30H34N2O6 [M + H]+ C30H35N2O6+ Alkaloids 0.787 Lysine alkaloids 0.887 Piperidine alkaloids 0.976 Phenylpropanoids and polyketides 0.605 Cinnamic acids and derivatives 0.781 Cinnamic acids and derivatives 0.781 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 519.250 531 8.853 731127751402039404 731117767045825706 5353 +1 C28H30N2O6 [M + H]+ C28H31N2O6+ Alkaloids 0.532 Tyrosine alkaloids 0.079 Chalcones 0.013 Benzenoids 0.998 Phenol ethers 0.902 Anisoles 0.871 Anisoles 0.871 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Lactams; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 491.218 532 8.858 731127763733293187 731117767159071926 5356 +1 C30H38N2O8 [M + H]+ C30H39N2O8+ Terpenoids 0.247 Macrolides 0.510 Tetracyclic diterpenoids 0.039 Organic acids and derivatives 0.994 Carboxylic acids and derivatives 0.988 Amino acids, peptides, and analogues 0.682 Amino acids and derivatives 0.686 Amino acids and derivatives 0.686 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Benzoic acids and derivatives; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Benzoic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 555.271 532 8.861 731127766224709774 731117767201014970 5357 +1 C19H23NO3 [M + H]+ C19H24NO3+ Alkaloids 0.999 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 314.176 532 8.862 731127779487099085 731117767238763710 5358 +1 C22H18N2O4 [M + Na]+ C22H18N2NaO4+ Alkaloids 0.556 Anthranilic acid alkaloids 0.207 Benzodiazepine alkaloids 0.037 Benzenoids 0.992 Phenols 0.465 1-hydroxy-2-unsubstituted benzenoids 0.506 1-hydroxy-2-unsubstituted benzenoids 0.506 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 397.117 532 8.863 731127772616829103 731117767280706754 5359 +1 C14H13NO [M + H]+ C14H14NO+ Amino acids and Peptides 0.730 Phenylpropanoids (C6-C3) 0.972 Cinnamic acid amides 0.942 Phenylpropanoids and polyketides 0.972 Cinnamic acids and derivatives 0.925 Cinnamic acid amides 0.749 Cinnamic acid amides 0.749 Organic compounds; Organoheterocyclic compounds; Styrenes; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 212.107 532 8.863 731127773103368378 731117767318455494 5360 +1 C22H18N2O4 [M + H]+ C22H19N2O4+ Alkaloids 0.466 Anthranilic acid alkaloids 0.554 Benzodiazepine alkaloids 0.190 Benzenoids 0.998 Benzene and substituted derivatives 0.900 Benzene and substituted derivatives 0.900 Organic compounds; Organoheterocyclic compounds; Lactams; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 375.135 532 8.865 731127822076062035 731117767360398538 5361 +2 C18H19N5O2 [M + Na]+ C18H19N5NaO2+ Amino acids and Peptides 0.946 Phenylpropanoids (C6-C3) 0.803 Cinnamic acid amides 0.746 Organic acids and derivatives 0.986 Carboxylic acids and derivatives 0.976 Amino acids, peptides, and analogues 0.614 Amino acids and derivatives 0.611 Amino acids and derivatives 0.611 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Styrenes; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Cinnamic acid amides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 360.144 532 8.866 731127779126388933 731117767398147278 5362 +2 C26H29N5O5 [M + H]+ C26H30N5O5+ Shikimates and Phenylpropanoids 0.534 Tyrosine alkaloids 0.105 Isoquinoline alkaloids 0.055 Benzenoids 0.997 Phenol ethers 0.915 Anisoles 0.900 Anisoles 0.900 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 492.223 532 8.866 731127873179462515 731117767440090322 5363 +1 C18H33NO3 [M + H]+ C18H34NO3+ Fatty acids 0.998 Fatty amides 0.974 N-acyl amines 0.566 Lipids and lipid-like molecules 0.958 Fatty Acyls 0.959 Fatty amides 0.950 N-acyl amines 0.949 N-acyl amines 0.949 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 312.254 532 8.869 731127780871219416 731117767477839062 5364 +1 C22H18N2O3 [M + H]+ C22H19N2O3+ Shikimates and Phenylpropanoids 0.793 Flavonoids 0.531 Cinnamic acid amides 0.220 Phenylpropanoids and polyketides 0.973 Cinnamic acids and derivatives 0.945 Cinnamic acid amides 0.596 Cinnamic acid amides 0.596 Organic compounds; Organoheterocyclic compounds; Styrenes; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 359.139 532 8.871 731130895544617629 731117767561725150 5366 +1 C33H42N2O8 [M + Na]+ C33H42N2NaO8+ Polyketides 0.619 Macrolides 0.642 Erythromycins 0.274 Benzenoids 0.727 Benzene and substituted derivatives 0.550 Benzene and substituted derivatives 0.550 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 617.284 532 8.871 731127829000858010 731117767599473890 5367 +1 C18H23NO4 [M + H]+ C18H24NO4+ Alkaloids 0.965 Lysine alkaloids 0.984 Piperidine alkaloids 0.989 Organoheterocyclic compounds 1.000 Benzodioxoles 0.996 Benzodioxoles 0.996 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 318.170 532 8.873 731127836319918567 731117767645611238 5368 +2 C18H13F3O2 [M + H]+ C18H14F3O2+ Shikimates and Phenylpropanoids 0.684 Flavonoids 0.090 Chalcones 0.129 Organohalogen compounds 0.999 Aryl halides 0.544 Aryl fluorides 0.649 Aryl fluorides 0.649 Organic compounds; Organohalogen compounds; Organooxygen compounds; Aryl fluorides; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl halides; Alkyl halides; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 319.095 533 8.877 731127834969352669 731117767687554282 5369 +1 C16H23NO3 [M + H]+ C16H24NO3+ Alkaloids 0.435 Linear polyketides 0.419 Open-chain polyketides 0.071 Benzenoids 0.558 Benzene and substituted derivatives 0.571 Benzene and substituted derivatives 0.571 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 278.176 533 8.878 731127840182872606 731117767725303022 5370 +1 C22H20N2O3 [M + Na]+ C22H20N2NaO3+ Alkaloids 0.737 Tryptophan alkaloids 0.178 Simple indole alkaloids 0.087 Organoheterocyclic compounds 0.980 Indoles and derivatives 0.643 Indoles 0.643 3-alkylindoles 0.653 3-alkylindoles 0.653 Organic compounds; Organoheterocyclic compounds; Pyrroles; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Substituted pyrroles; Benzene and substituted derivatives; Benzenoids; Indoles; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; 3-alkylindoles; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 383.137 533 8.880 731127854556752525 731117767767246066 5371 +1 C18H23NO4 [M + Na]+ C18H23NNaO4+ Alkaloids 0.990 Lysine alkaloids 0.992 Piperidine alkaloids 0.994 Organoheterocyclic compounds 1.000 Benzodioxoles 0.988 Benzodioxoles 0.988 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 340.153 533 8.881 731127857773783738 731117767804994806 5372 +2 C22H24N2O6 [M - H2O + H]+ C22H23N2O5+ Amino acids and Peptides 0.621 Coumarins 0.201 Simple coumarins 0.130 Organic acids and derivatives 0.992 Carboxylic acids and derivatives 0.978 Amino acids, peptides, and analogues 0.661 Amino acids and derivatives 0.659 Amino acids and derivatives 0.659 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 395.161 533 8.881 731127822856202591 731117767846937850 5373 +1 C18H25NO5 [M + H]+ C18H26NO5+ Alkaloids 0.971 Lysine alkaloids 0.963 Piperidine alkaloids 0.970 Organoheterocyclic compounds 0.996 Piperidines 0.939 N-acylpiperidines 0.965 N-acylpiperidines 0.965 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 336.181 533 8.881 731127829390928293 731117767888880894 5374 +2 C20H27O4P [M + K]+ C20H27KO4P+ Terpenoids 0.488 Monoterpenoids 0.101 Glycerophosphates 0.082 Benzenoids 0.872 Benzene and substituted derivatives 0.744 Benzene and substituted derivatives 0.744 Organic compounds; Organic acids and derivatives; Organooxygen compounds; Organophosphorus compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 401.127 533 8.882 731127823682480495 731117767926629634 5375 +2 C40H40N10O5 [M - H2O + Na]+ C40H38N10NaO4+ Amino acids and Peptides 0.904 Oligopeptides 0.916 Cyclic peptides 0.546 Organic acids and derivatives 0.981 Carboxylic acids and derivatives 0.945 Amino acids, peptides, and analogues 0.813 Amino acids and derivatives 0.797 Alpha amino acids and derivatives 0.691 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrroles; Lactams; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Substituted pyrroles; Benzene and substituted derivatives; Benzenoids; Indoles; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 745.301 533 8.882 731128288432338400 731117767964378374 5376 +1 C22H22N2O4 [M - H2O + H]+ C22H21N2O3+ Amino acids and Peptides 0.715 Tryptophan alkaloids 0.141 Dipeptides 0.090 Organic acids and derivatives 0.988 Carboxylic acids and derivatives 0.982 Amino acids, peptides, and analogues 0.710 Amino acids and derivatives 0.708 Amino acids and derivatives 0.708 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 361.155 533 8.882 731127831836207547 731117768010515722 5377 +1 C27H29N3O3 [M + H]+ C27H30N3O3+ Alkaloids 0.384 Tryptophan alkaloids 0.553 Carboline alkaloids 0.071 Organic acids and derivatives 0.978 Carboxylic acids and derivatives 0.973 Amino acids, peptides, and analogues 0.900 Amino acids and derivatives 0.898 Amino acids and derivatives 0.898 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Phenylmethylamines; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Piperidinecarboxylic acids and derivatives; Trialkylamines; Benzene and substituted derivatives; Piperidinecarboxylic acids; Benzenoids; Amines; Tertiary amines; Benzylamines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 444.229 533 8.883 731128295021590063 731117768052458766 5378 +1 C22H20N2O4 [M + H]+ C22H21N2O4+ Shikimates and Phenylpropanoids 0.692 Flavonoids 0.090 Simple coumarins 0.074 Benzenoids 0.999 Benzene and substituted derivatives 0.979 Benzene and substituted derivatives 0.979 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 377.150 533 8.884 731127837418826237 731117768098596114 5379 +1 C22H22N2O3 [M + Na]+ C22H22N2NaO3+ Alkaloids 0.899 Tryptophan alkaloids 0.815 Strychnos type 0.036 Organoheterocyclic compounds 0.974 Indoles and derivatives 0.648 Indoles and derivatives 0.648 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Indoles and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Phenol ethers; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 385.153 533 8.884 731127874102209406 731117768291534118 5384 +1 C20H17F3N4O4 [M + Na]+ C20H17F3N4NaO4+ Alkaloids 0.884 Anthranilic acid alkaloids 0.512 Acridone alkaloids 0.052 Organoheterocyclic compounds 0.991 Quinolines and derivatives 0.249 Quinolones and derivatives 0.331 Fluoroquinolones 0.511 Fluoroquinolones 0.511 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Pyridines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Alkyl fluorides; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Fluoroquinolones; Pyridinecarboxylic acids and derivatives; Organofluorides; Benzene and substituted derivatives; Benzenoids; Amines; Aryl halides; Alkyl halides; Vinylogous amides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 457.109 533 8.885 731127915634207943 731117768333477162 5385 +1 C14H17NO2 [M + H]+ C14H18NO2+ Alkaloids 0.777 Ornithine alkaloids 0.569 Piperidine alkaloids 0.642 Organoheterocyclic compounds 0.887 Piperidines 0.876 Piperidinones 0.553 Piperidinones 0.553 Organic compounds; Organoheterocyclic compounds; Ketones; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Piperidinones; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 232.134 533 8.885 731127872885861226 731117768371225902 5386 +1 C33H38FN3O5 [M + H]+ C33H39FN3O5+ Alkaloids 0.517 Tryptophan alkaloids 0.295 Tropane alkaloids 0.103 Organic acids and derivatives 0.955 Carboxylic acids and derivatives 0.951 Amino acids, peptides, and analogues 0.851 Amino acids and derivatives 0.847 Carbamate esters 0.516 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Carbamic acids and derivatives; Organooxygen compounds; Amino acids and derivatives; Azoles; Carboxylic acid amides; Aryl fluorides; Carboxylic acid derivatives; Carbamate esters; Organofluorides; Secondary carboxylic acid amides; Carbonyl compounds; Piperidinecarboxylic acids and derivatives; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Piperidinecarboxylic acids; Benzenoids; Amines; Tertiary amines; Aryl halides; Aralkylamines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 576.287 533 8.885 731127876316801929 731117768413168946 5387 +1 C33H44N10O10 [M + Na]+ C33H44N10NaO10+ Amino acids and Peptides 0.982 Oligopeptides 0.996 Cyclic peptides 0.798 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.996 Amino acids, peptides, and analogues 0.986 Peptides 0.834 Oligopeptides 0.656 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Macrolactams; Phenols; Lactams; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Benzenoids; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Oligopeptides; Chemical entities 763.310 533 8.885 731127883304512460 731117768450917686 5388 +1 C22H22N2O3 [M + H]+ C22H23N2O3+ Alkaloids 0.565 Tryptophan alkaloids 0.312 Dipeptides 0.023 Organic acids and derivatives 0.979 Carboxylic acids and derivatives 0.935 Amino acids, peptides, and analogues 0.536 Amino acids and derivatives 0.535 Amino acids and derivatives 0.535 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 363.171 533 8.886 731127838748420627 731117768492860730 5389 +1 C33H44N10O10 [M + H]+ C33H45N10O10+ Amino acids and Peptides 0.936 Oligopeptides 0.922 Cyclic peptides 0.468 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.985 Amino acids, peptides, and analogues 0.918 Peptides 0.572 Peptides 0.572 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 741.329 533 8.886 731127840656828969 731117768530609470 5390 +1 C13H12N2O2 [M + H]+ C13H13N2O2+ Alkaloids 0.958 Anthranilic acid alkaloids 0.669 Benzodiazepine alkaloids 0.486 Benzenoids 0.981 Benzenoids 0.981 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 229.098 533 8.887 731127862353963740 731117768568358210 5391 +1 C42H42N4O6 [M + Na]+ C42H42N4NaO6+ Alkaloids 0.776 Tryptophan alkaloids 0.864 Pyrroloquinoline alkaloids 0.366 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.990 Amino acids, peptides, and analogues 0.820 Amino acids and derivatives 0.814 Amino acids and derivatives 0.814 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrroles; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Substituted pyrroles; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 721.303 533 8.887 731127955475901820 731117768606106950 5392 +1 C13H11NO2 [M + H]+ C13H12NO2+ Alkaloids 0.942 Nicotinic acid alkaloids 0.397 Pyridine alkaloids 0.397 Benzenoids 0.987 Benzene and substituted derivatives 0.867 Benzene and substituted derivatives 0.867 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 214.087 533 8.887 731127877692533664 731117768685798734 5394 +1 C14H17NO2 [M - H2O + H]+ C14H16NO+ Alkaloids 0.972 Lysine alkaloids 0.354 Tropane alkaloids 0.543 Organic nitrogen compounds 1.000 Organonitrogen compounds 1.000 Amines 0.753 Aralkylamines 0.602 Aralkylamines 0.602 Organic compounds; Organoheterocyclic compounds; Piperidines; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 214.123 533 8.887 731127841143368245 731117768727741778 5395 +1 C22H22N2O4 [M + Na]+ C22H22N2NaO4+ Alkaloids 0.810 Tryptophan alkaloids 0.283 Carboline alkaloids 0.115 Benzenoids 0.999 Phenol ethers 0.753 Phenol ethers 0.753 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 401.148 533 8.888 731127957241703832 731117768765490518 5396 +4 C14H24ClN5O4 [M + H]+ C14H25ClN5O4+ Amino acids and Peptides 0.643 Oligopeptides 0.508 Tripeptides 0.259 Organic acids and derivatives 0.927 Carboxylic acids and derivatives 0.820 Amino acids, peptides, and analogues 0.751 Amino acids and derivatives 0.744 Alpha amino acids and derivatives 0.530 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Alkyl chlorides; Carboxylic acid derivatives; Organochlorides; Carbonyl compounds; Amines; Alkyl halides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 362.161 533 8.889 731127846302362198 731117768811627866 5397 +2 C15H21N7O5 [M + H]+ C15H22N7O5+ Amino acids and Peptides 0.934 Small peptides 0.842 Dipeptides 0.154 Organic acids and derivatives 0.951 Carboxylic acids and derivatives 0.826 Amino acids, peptides, and analogues 0.749 Amino acids and derivatives 0.741 Alpha amino acids and derivatives 0.525 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Carbonyl compounds; Amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 380.169 533 8.889 731127848550509152 731117768849376606 5398 +1 C22H22N2O4 [M + H]+ C22H23N2O4+ Alkaloids 0.609 Tryptophan alkaloids 0.352 Simple coumarins 0.101 Organic acids and derivatives 0.899 Carboxylic acids and derivatives 0.818 Amino acids, peptides, and analogues 0.678 Amino acids and derivatives 0.679 Amino acids and derivatives 0.679 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Carbonyl compounds; Piperidinecarboxylic acids and derivatives; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 379.166 533 8.890 731127862941166313 731117768891319650 5399 +1 C17H23NO5 [M + Na]+ C17H23NNaO5+ Alkaloids 0.269 Phenylpropanoids (C6-C3) 0.068 Cinnamic acid amides 0.024 Organoheterocyclic compounds 0.863 Benzodioxoles 0.827 Benzodioxoles 0.827 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 344.147 533 8.890 731127850370837110 731117768933262694 5400 +1 C13H12N2O3 [M + H]+ C13H13N2O3+ Alkaloids 0.861 Tryptophan alkaloids 0.437 Aminoacids 0.269 Organic acids and derivatives 0.986 Carboxylic acids and derivatives 0.975 Amino acids, peptides, and analogues 0.821 Amino acids and derivatives 0.819 Alpha amino acids and derivatives 0.708 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Lactams; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 245.092 533 8.890 731127961528282564 731117768971011434 5401 +1 C17H23NO5 [M + H]+ C17H24NO5+ Alkaloids 0.403 Phenylpropanoids (C6-C3) 0.326 Piperidine alkaloids 0.218 Benzenoids 0.997 Phenol ethers 0.993 Anisoles 0.979 Anisoles 0.979 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 322.166 533 8.890 731127851289389697 731117769008760174 5402 +1 C19H30N2O5 [M + H]+ C19H31N2O5+ Alkaloids 0.756 Ornithine alkaloids 0.214 Simple coumarins 0.005 Organic acids and derivatives 0.935 Carboxylic acids and derivatives 0.884 Amino acids, peptides, and analogues 0.858 Amino acids and derivatives 0.857 Amino acids and derivatives 0.857 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Oxazinanes; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Morpholines; Carboxylic acid amides; Carboxylic acid derivatives; Dialkyl ethers; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 367.223 533 8.891 731127963096952283 731117769050703218 5403 +1 C24H29N3O3 [M + H]+ C24H30N3O3+ Amino acids and Peptides 0.715 Tryptophan alkaloids 0.501 Carboline alkaloids 0.071 Organic acids and derivatives 0.984 Carboxylic acids and derivatives 0.978 Amino acids, peptides, and analogues 0.900 Amino acids and derivatives 0.897 Amino acids and derivatives 0.897 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Piperidinecarboxylic acids and derivatives; Trialkylamines; Benzene and substituted derivatives; Piperidinecarboxylic acids; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 408.229 533 8.892 731127859355036369 731117769130395002 5405 +1 C12H27NO [M + H]+ C12H28NO+ Fatty acids 0.752 Pseudoalkaloids (transamidation) 0.074 Sphingoid bases 0.230 Organic nitrogen compounds 1.000 Organonitrogen compounds 1.000 Aminoxides 0.995 Long-chain alkyl amine oxides 0.990 Long-chain alkyl amine oxides 0.990 Organic compounds; Organonitrogen compounds; Amine oxides and derivatives; Amines; Trisubstituted amine oxides and derivatives; Organic cations; Organic salts; Organic oxides; Aminoxides; Hydrocarbon derivatives; Long-chain alkyl amine oxides; Trialkyl amine oxides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 202.217 534 8.893 731127870130203472 731117769168143742 5406 +1 C16H17NO2 [M + Na]+ C16H17NNaO2+ Alkaloids 0.377 Phenylpropanoids (C6-C3) 0.529 Cinnamic acid amides 0.290 Benzenoids 0.898 Benzene and substituted derivatives 0.563 Benzene and substituted derivatives 0.563 Organic compounds; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 278.116 534 8.895 731127871027784532 731117769205892482 5407 +1 C22H20N2O4 [M + Na]+ C22H20N2NaO4+ Alkaloids 0.885 Anthranilic acid alkaloids 0.575 Quinazoline alkaloids 0.024 Benzenoids 0.998 Benzene and substituted derivatives 0.950 Benzene and substituted derivatives 0.950 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 399.132 534 8.896 731127878250376109 731117769243641222 5408 +1 C8H15NO3S [M + Na]+ C8H15NNaO3S+ Amino acids and Peptides 0.985 Small peptides 0.964 Aminoacids 0.984 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.992 Amino acids, peptides, and analogues 0.959 Amino acids and derivatives 0.959 Alpha amino acids 0.566 Organic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Thia fatty acids; Carbonyl compounds; Alpha amino acids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 228.066 534 8.897 731127864656636671 731117769323333006 5410 +1 C19H22N2O4 [M + H]+ C19H23N2O4+ Alkaloids 0.721 Lysine alkaloids 0.797 Piperidine alkaloids 0.903 Organoheterocyclic compounds 0.998 Benzodioxoles 0.994 Benzodioxoles 0.994 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 343.166 534 8.898 731127865705212683 731117769361081746 5411 +1 C19H22N2O4 [M + Na]+ C19H22N2NaO4+ Alkaloids 0.468 Nicotinic acid alkaloids 0.127 Pyridine alkaloids 0.128 Benzenoids 0.980 Phenol ethers 0.687 Phenol ethers 0.687 Organic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 365.148 534 8.899 731128541847993776 731117769398830486 5412 +1 C16H19NO4 [M + H]+ C16H20NO4+ Alkaloids 0.942 Lysine alkaloids 0.978 Piperidine alkaloids 0.973 Organoheterocyclic compounds 0.998 Piperidines 0.982 N-acylpiperidines 0.978 N-acylpiperidines 0.978 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 290.139 534 8.900 731127868108548886 731117769436579226 5413 +1 C20H23BrN4O4 [M + H]+ C20H24BrN4O4+ Alkaloids 0.565 Ornithine alkaloids 0.056 Pyrroloquinoline alkaloids 0.032 Organic acids and derivatives 0.993 Carboxylic acids and derivatives 0.984 Amino acids, peptides, and analogues 0.640 Amino acids and derivatives 0.641 Amino acids and derivatives 0.641 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Aryl bromides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Organobromides; Carbonyl compounds; Piperidinecarboxylic acids and derivatives; Benzene and substituted derivatives; Piperidinecarboxylic acids; Benzenoids; Amines; Tertiary amines; Tertiary alkylarylamines; Aryl halides; Dialkylarylamines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 463.096 534 8.900 731127940598705438 731117769482716574 5414 +2 C18H19N5 [M + Na]+ C18H19N5Na+ Alkaloids 0.860 Tryptophan alkaloids 0.090 Simple indole alkaloids 0.059 Benzenoids 0.968 Benzene and substituted derivatives 0.736 Benzene and substituted derivatives 0.736 Organic compounds; Organoheterocyclic compounds; Organonitrogen compounds; Azoles; Benzene and substituted derivatives; Benzenoids; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic nitrogen compounds; Chemical entities 328.153 534 8.901 731127879483501495 731117769520465314 5415 +1 C17H23NO4 [M + H]+ C17H24NO4+ Alkaloids 0.871 Lysine alkaloids 0.645 Piperidine alkaloids 0.554 Phenylpropanoids and polyketides 0.987 Cinnamic acids and derivatives 0.990 Cinnamic acids and derivatives 0.990 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 306.171 534 8.902 731127869018712876 731117769570796966 5416 +1 C15H24O [M - H2O + H]+ C15H23+ Terpenoids 0.996 Sesquiterpenoids 0.958 Caryophyllane sesquiterpenoids 0.162 Lipids and lipid-like molecules 0.868 Prenol lipids 0.873 Sesquiterpenoids 0.666 Sesquiterpenoids 0.666 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 203.180 534 8.904 731127869761104695 731117769612740010 5417 +1 C14H16O3 [M + H]+ C14H17O3+ Shikimates and Phenylpropanoids 0.758 Phenylpropanoids (C6-C3) 0.112 Cinnamic acids and derivatives 0.054 Benzenoids 0.979 Phenol ethers 0.686 Anisoles 0.730 Anisoles 0.730 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 233.118 535 8.912 731127943471803689 731117769654683054 5418 +1 C30H34N2O9 [M + H]+ C30H35N2O9+ Alkaloids 0.317 Macrolides 0.169 Simple coumarins 0.062 Benzenoids 0.983 Phenol ethers 0.535 Anisoles 0.505 Anisoles 0.505 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Lactams; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Vinylogous acids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 567.235 535 8.915 731127950266576203 731117769692431794 5419 +1 C15H24O [M + H]+ C15H25O+ Terpenoids 0.997 Sesquiterpenoids 0.967 Caryophyllane sesquiterpenoids 0.081 Lipids and lipid-like molecules 0.881 Prenol lipids 0.878 Sesquiterpenoids 0.742 Sesquiterpenoids 0.742 Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 221.190 535 8.915 731127950824418657 731117769734374838 5420 +1 C18H21NO6 [M + H]+ C18H22NO6+ Alkaloids 0.898 Tyrosine alkaloids 0.156 Pyrrolidine alkaloids 0.114 Benzenoids 0.957 Phenol ethers 0.800 Anisoles 0.560 Anisoles 0.560 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Lactams; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Pyrrolidine-2-ones; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 348.145 535 8.915 731127953479413105 731117769776317882 5421 +1 C19H21NO5 [M + H]+ C19H22NO5+ Alkaloids 0.333 Lysine alkaloids 0.102 Piperidine alkaloids 0.087 Organoheterocyclic compounds 0.978 Benzodioxoles 0.714 Benzodioxoles 0.714 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 344.150 535 8.915 731127894004182103 731117769814066622 5422 +1 C18H16O4 [M + H]+ C18H17O4+ Shikimates and Phenylpropanoids 0.995 Lignans 0.843 Neolignans 0.186 Benzenoids 1.000 Phenols 0.982 Benzenediols 0.953 Catechols 0.943 Catechols 0.943 Organic compounds; Organoheterocyclic compounds; Phenols; Catechols; Organooxygen compounds; Benzenediols; Benzene and substituted derivatives; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 297.113 535 8.916 731127899733601446 731117769856009666 5423 +1 C32H34N2O4 [M + H]+ C32H35N2O4+ Amino acids and Peptides 0.661 Small peptides 0.062 Dipeptides 0.178 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.877 Amino acids and derivatives 0.873 Phenylalanine and derivatives 0.866 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Benzamides; Hippuric acids and derivatives; Phenethylamines; Amphetamines and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Phenol ethers; Benzenoids; Fatty Acyls; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 511.260 535 8.917 731127902854163633 731117769897952710 5424 +1 C17H21NO4 [M + H]+ C17H22NO4+ Alkaloids 0.968 Lysine alkaloids 0.951 Piperidine alkaloids 0.985 Phenylpropanoids and polyketides 0.804 Cinnamic acids and derivatives 0.860 Cinnamic acids and derivatives 0.860 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 304.155 535 8.918 731127970000776689 731117769939895754 5425 +1 C20H22O5 [M - H2O + H]+ C20H21O4+ Shikimates and Phenylpropanoids 0.999 Lignans 0.988 Dibenzylbutane lignans 0.524 Lignans, neolignans and related compounds 0.896 Dibenzylbutane lignans 0.558 Dibenzylbutane lignans 0.558 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Catechols; Ethers; Organooxygen compounds; Benzenediols; Lignans, neolignans and related compounds; Dibenzylbutane lignans; Benzene and substituted derivatives; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 325.144 535 8.918 731127922701610228 731117769977644494 5426 +2 C19H16FNO5 [M + K]+ C19H16FKNO5+ Alkaloids 0.858 Anthranilic acid alkaloids 0.725 Acridone alkaloids 0.489 Organoheterocyclic compounds 0.989 Quinolines and derivatives 0.949 Quinoline carboxylic acids 0.752 Quinoline carboxylic acids 0.752 Organic compounds; Organoheterocyclic compounds; Quinolones and derivatives; Pyridines and derivatives; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl fluorides; Monocarboxylic acids and derivatives; Fluoroquinolones; Carboxylic acids; Quinolines and derivatives; Pyridinecarboxylic acids and derivatives; Organofluorides; Hydroquinolines; Hydroquinolones; Benzene and substituted derivatives; Phenol ethers; Pyridinecarboxylic acids; Benzenoids; Quinoline carboxylic acids; Aryl halides; Vinylogous amides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Haloquinolines; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 396.066 535 8.918 731128014816915270 731117770019587538 5427 +1 C20H22O5 [M + H]+ C20H23O5+ Shikimates and Phenylpropanoids 1.000 Lignans 0.994 Dibenzylbutane lignans 0.798 Lignans, neolignans and related compounds 0.899 Dibenzylbutane lignans 0.724 Dibenzylbutane lignans 0.724 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Catechols; Anisoles; Ethers; Organooxygen compounds; Benzenediols; Lignans, neolignans and related compounds; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 343.154 535 8.919 731127889377864708 731117770057336278 5428 +1 C19H15NO5 [M + H]+ C19H16NO5+ Alkaloids 0.998 Tyrosine alkaloids 0.997 Aporphine alkaloids 0.783 Alkaloids and derivatives 0.849 Aporphines 0.592 Aporphines 0.592 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Phenanthrenes and derivatives; Pyridines and derivatives; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Aporphines; Phenol ethers; Benzenoids; Isoquinolines and derivatives; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 338.103 535 8.920 731127890178976789 731117770099279322 5429 +1 C15H15NO3 [M + H]+ C15H16NO3+ Alkaloids 0.788 Lysine alkaloids 0.945 Piperidine alkaloids 0.991 Phenylpropanoids and polyketides 0.393 Cinnamic acids and derivatives 0.533 Cinnamic acids and derivatives 0.533 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 258.113 535 8.920 731127885359721431 731117770137028062 5430 +1 C24H34N4O9 [M + H]+ C24H35N4O9+ Amino acids and Peptides 0.996 Small peptides 0.831 Tripeptides 0.695 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.998 Amino acids, peptides, and analogues 0.998 Peptides 0.993 Oligopeptides 0.946 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Phenols; Phenethylamines; Amphetamines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; N-acyl-alpha amino acids; Benzenoids; Amines; Primary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Alanine and derivatives; Serine and derivatives; Tyrosine and derivatives; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Oligopeptides; Chemical entities 523.241 535 8.922 731127980335541855 731117770174776802 5431 +1 C16H17NO2 [M + H]+ C16H18NO2+ Alkaloids 0.531 Anthranilic acid alkaloids 0.109 Anthranillic acid derivatives 0.067 Benzenoids 1.000 Benzene and substituted derivatives 1.000 Benzoic acids and derivatives 0.987 Benzamides 0.982 Benzamides 0.982 Organic compounds; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Benzamides; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 256.133 535 8.923 731127886446046189 731117770216719846 5432 +1 C20H28N2O6 [M + H]+ C20H29N2O6+ Amino acids and Peptides 0.722 Ornithine alkaloids 0.163 Dipeptides 0.022 Organic acids and derivatives 0.972 Carboxylic acids and derivatives 0.937 Amino acids, peptides, and analogues 0.784 Amino acids and derivatives 0.781 Amino acids and derivatives 0.781 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 393.203 535 8.923 731127892334849064 731117770254468586 5433 +1 C22H26O6 [M + Na]+ C22H26NaO6+ Shikimates and Phenylpropanoids 0.791 Lignans 0.286 Depsides and depsidones 0.068 Benzenoids 0.996 Benzene and substituted derivatives 0.890 Benzoyl derivatives 0.532 Benzoyl derivatives 0.532 Organic compounds; Alkyl aryl ethers; Phenols; Ethers; Phenylpropanoids and polyketides; Benzoyl derivatives; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-4-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 409.163 535 8.925 731127882989939649 731117770292217326 5434 +1 C16H17NO5 [M + H]+ C16H18NO5+ Alkaloids 0.563 Lysine alkaloids 0.629 Piperidine alkaloids 0.456 Organoheterocyclic compounds 0.999 Benzodioxoles 0.905 Benzodioxoles 0.905 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 304.119 536 8.926 731127974102806047 731117770329966066 5435 +1 C22H31NO4 [M + H]+ C22H32NO4+ Polyketides 0.244 Diterpenoids 0.237 Amarylidaceae alkaloids 0.049 Organic acids and derivatives 0.853 Carboxylic acids and derivatives 0.812 Amino acids, peptides, and analogues 0.682 Amino acids and derivatives 0.683 Amino acids and derivatives 0.683 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 374.233 536 8.927 731127885498133474 731117770367714806 5436 +2 C27H39NO8 [M + H]+ C27H40NO8+ Alkaloids 0.751 Tyrosine alkaloids 0.969 Isoquinoline alkaloids 0.490 Organic acids and derivatives 0.798 Carboxylic acids and derivatives 0.830 Amino acids, peptides, and analogues 0.682 Amino acids and derivatives 0.684 Amino acids and derivatives 0.684 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 506.275 536 8.928 731127892498426933 731117770405463546 5437 +1 C19H15NO5 [M + Na]+ C19H15NNaO5+ Alkaloids 0.997 Tyrosine alkaloids 0.814 Isoquinoline alkaloids 0.316 Organoheterocyclic compounds 0.999 Quinolines and derivatives 0.764 Benzoquinolines 0.544 Benzoquinolines 0.544 Organic compounds; Organoheterocyclic compounds; Quinolones and derivatives; Pyridines and derivatives; Alkyl aryl ethers; Anisoles; Lactams; Ethers; Organonitrogen compounds; Organooxygen compounds; Pyridinones; Quinolines and derivatives; Hydroquinolones; Benzoquinolines; Hydropyridines; Phenol ethers; Benzenoids; Isoquinolines and derivatives; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 360.085 536 8.929 731127891340799006 731117770443212286 5438 +2 C17H17NO3 [M + Na]+ C17H17NNaO3+ Alkaloids 0.964 Anthranilic acid alkaloids 0.650 Quinoline alkaloids 0.491 Organoheterocyclic compounds 0.967 Quinolines and derivatives 0.568 Quinolones and derivatives 0.709 Hydroquinolones 0.680 Hydroquinolones 0.680 Organic compounds; Organoheterocyclic compounds; Quinolones and derivatives; Pyridines and derivatives; Alkyl aryl ethers; Lactams; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Pyridinones; Quinolines and derivatives; Hydroquinolines; Hydroquinolones; Hydropyridines; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 306.111 536 8.931 731127983162502774 731117770480961026 5439 +1 C27H23N5O5 [M + K]+ C27H23KN5O5+ Alkaloids 0.909 Tryptophan alkaloids 0.151 Benzodiazepine alkaloids 0.062 Organoheterocyclic compounds 0.998 Indoles and derivatives 0.471 Indoles 0.514 Indoles 0.514 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Indoles; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 536.134 536 8.931 731128225614246855 731117770522904070 5440 +1 C15H19NO4 [M + Na]+ C15H19NNaO4+ Alkaloids 0.839 Lysine alkaloids 0.671 Piperidine alkaloids 0.661 Organoheterocyclic compounds 0.883 Benzodioxoles 0.946 Benzodioxoles 0.946 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 300.121 536 8.931 731127893416979530 731117770598401550 5442 +1 C11H8O4 [M + H]+ C11H9O4+ Shikimates and Phenylpropanoids 0.948 Coumarins 0.943 Simple coumarins 0.814 Phenylpropanoids and polyketides 0.753 Coumarins and derivatives 0.667 Coumarins and derivatives 0.667 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Benzopyrans; Aldehydes; Alkyl aryl ethers; Anisoles; Coumarins and derivatives; Ethers; Phenylpropanoids and polyketides; Benzodioxoles; Organooxygen compounds; Pyranones and derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 205.050 536 8.931 731127898500476036 731117770560652810 5441 +1 C13H17NO [M + H]+ C13H18NO+ Amino acids and Peptides 0.894 Phenylpropanoids (C6-C3) 0.996 Cinnamic acid amides 0.998 Phenylpropanoids and polyketides 0.993 Cinnamic acids and derivatives 0.997 Cinnamic acid amides 0.996 Cinnamic acid amides 0.996 Organic compounds; Styrenes; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 204.139 536 8.932 731127983334469248 731117770757785118 5446 +1 C24H35NO7 [M + H]+ C24H36NO7+ Alkaloids 0.488 Linear polyketides 0.408 Isoquinoline alkaloids 0.074 Benzenoids 0.950 Phenol ethers 0.906 Anisoles 0.863 Anisoles 0.863 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Dialkyl ethers; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 450.249 536 8.933 731128002368220931 731117770795533858 5447 +1 C29H29NO7 [M + H]+ C29H30NO7+ Alkaloids 0.937 Lysine alkaloids 0.213 Piperidine alkaloids 0.208 Organoheterocyclic compounds 0.995 Benzodioxoles 0.973 Benzodioxoles 0.973 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 504.202 536 8.933 731127925247552776 731117770833282598 5448 +1 C21H28N2O5 [M + H]+ C21H29N2O5+ Alkaloids 0.786 Tyrosine alkaloids 0.072 Dipeptides 0.005 Organic acids and derivatives 0.927 Carboxylic acids and derivatives 0.934 Amino acids, peptides, and analogues 0.795 Amino acids and derivatives 0.794 Amino acids and derivatives 0.794 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 389.208 536 8.933 731127899414834331 731117770875225642 5449 +1 C27H30N6O3 [M + H]+ C27H31N6O3+ Alkaloids 0.774 Pseudoalkaloids (transamidation) 0.101 Purine alkaloids 0.050 Organic nitrogen compounds 1.000 Organonitrogen compounds 1.000 Amines 0.911 Aralkylamines 0.528 Aralkylamines 0.528 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Piperazines; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Diazinanes; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 487.244 536 8.933 731127894662687853 731117770912974382 5450 +1 C22H24O6 [M + H]+ C22H25O6+ Shikimates and Phenylpropanoids 0.986 Lignans 0.414 Pterocarpan 0.240 Phenylpropanoids and polyketides 0.807 Isoflavonoids 0.465 Isoflavans 0.565 Isoflavanols 0.591 Isoflavanols 0.591 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzenediols; Isoflavans; Isoflavanols; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 385.165 536 8.933 731128194282795835 731117770954917426 5451 +1 C25H37NO7 [M + H]+ C25H38NO7+ Alkaloids 0.454 Tyrosine alkaloids 0.504 Phenylethylamines 0.103 Benzenoids 0.945 Phenol ethers 0.912 Anisoles 0.863 Anisoles 0.863 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 464.265 536 8.934 731127947141819700 731117770996860470 5452 +1 C15H19NO4 [M + H]+ C15H20NO4+ Amino acids and Peptides 0.947 Phenylpropanoids (C6-C3) 0.997 Cinnamic acid amides 0.987 Phenylpropanoids and polyketides 0.962 Cinnamic acids and derivatives 0.965 Hydroxycinnamic acids and derivatives 0.607 Hydroxycinnamic acids and derivatives 0.607 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 278.139 536 8.934 731127948177812800 731117771038803514 5453 +1 C17H17NO3 [M + H]+ C17H18NO3+ Alkaloids 0.620 Tryptophan alkaloids 0.203 Chalcones 0.030 Benzenoids 1.000 Benzene and substituted derivatives 0.989 Benzoic acids and derivatives 0.529 Benzamides 0.625 Benzamides 0.625 Organic compounds; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Benzamides; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 284.129 536 8.934 731127897250573433 731117771076552254 5454 +1 C19H21NO5 [M + Na]+ C19H21NNaO5+ Alkaloids 0.862 Lysine alkaloids 0.789 Piperidine alkaloids 0.897 Organoheterocyclic compounds 0.979 Benzodioxoles 0.982 Benzodioxoles 0.982 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 366.132 536 8.934 731127898529836174 731117771114300994 5455 +1 C29H35NO8 [M + H]+ C29H36NO8+ Alkaloids 0.406 Tyrosine alkaloids 0.744 Isoquinoline alkaloids 0.339 Organic acids and derivatives 0.903 Carboxylic acids and derivatives 0.865 Amino acids, peptides, and analogues 0.716 Amino acids and derivatives 0.716 Amino acids and derivatives 0.716 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Acetals; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 526.244 536 8.934 731127979064667721 731117771193992778 5457 +1 C14H19NO2 [M + H]+ C14H20NO2+ Amino acids and Peptides 0.863 Phenylpropanoids (C6-C3) 0.997 Cinnamic acid amides 0.997 Phenylpropanoids and polyketides 0.904 Cinnamic acids and derivatives 0.953 Cinnamic acid amides 0.884 Cinnamic acid amides 0.884 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 234.149 536 8.934 731128015899045712 731117771156244038 5456 +1 C29H35NO8 [M - H2O + H]+ C29H34NO7+ Alkaloids 0.691 Tyrosine alkaloids 0.713 Isoquinoline alkaloids 0.266 Organic acids and derivatives 0.942 Carboxylic acids and derivatives 0.917 Amino acids, peptides, and analogues 0.762 Amino acids and derivatives 0.762 Amino acids and derivatives 0.762 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Acetals; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 508.234 536 8.934 731128657535287395 731117771231741518 5458 +1 C29H29NO7 [M + Na]+ C29H29NNaO7+ Shikimates and Phenylpropanoids 0.194 Flavonoids 0.040 Isoquinoline alkaloids 0.033 Organoheterocyclic compounds 0.937 Benzodioxoles 0.815 Benzodioxoles 0.815 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 526.184 536 8.935 731127984466931332 731117771269490258 5459 +1 C29H35NO8 [M + Na]+ C29H35NNaO8+ Alkaloids 0.985 Tyrosine alkaloids 0.942 Isoquinoline alkaloids 0.168 Organic acids and derivatives 0.842 Carboxylic acids and derivatives 0.836 Amino acids, peptides, and analogues 0.630 Amino acids and derivatives 0.629 Amino acids and derivatives 0.629 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 548.227 536 8.937 731127988468297375 731117771307238998 5460 +1 C18H17O5 [M + H]+ C18H18O5+ Shikimates and Phenylpropanoids 0.999 Isoflavonoids 0.793 Pterocarpan 0.135 Organoheterocyclic compounds 0.991 Benzopyrans 0.826 1-benzopyrans 0.826 1-benzopyrans 0.826 Organic compounds; Organoheterocyclic compounds; Furans; Benzopyrans; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Benzofurans; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 314.116 536 8.937 731127909900594364 731117771344987738 5461 +1 C12H16O4 [M + H]+ C12H17O4+ Shikimates and Phenylpropanoids 0.847 Phenylpropanoids (C6-C3) 0.932 Cinnamic acids and derivatives 0.616 Benzenoids 1.000 Benzene and substituted derivatives 0.993 Methoxybenzenes 0.987 Dimethoxybenzenes 0.695 Dimethoxybenzenes 0.695 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 225.113 536 8.937 731127916435320018 731117771424679522 5463 +1 C19H28N2O6 [M + H]+ C19H29N2O6+ Alkaloids 0.529 Tyrosine alkaloids 0.060 Phenylethylamines 0.048 Benzenoids 0.993 Benzene and substituted derivatives 0.962 Methoxybenzenes 0.968 Dimethoxybenzenes 0.598 Dimethoxybenzenes 0.598 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 381.203 536 8.938 731127920768036061 731117771462428262 5464 +1 C21H22O5 [M + H]+ C21H23O5+ Shikimates and Phenylpropanoids 0.999 Lignans 0.973 Furanoid lignans 0.604 Lignans, neolignans and related compounds 0.509 Lignans, neolignans and related compounds 0.509 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 355.155 536 8.938 731128023201329073 731117771504371306 5465 +1 C18H25NO3 [M + H]+ C18H26NO3+ Alkaloids 0.899 Pseudoalkaloids (transamidation) 0.586 Capsaicins and Capsaicinoids 0.529 Benzenoids 0.994 Phenols 0.856 Methoxyphenols 0.857 Methoxyphenols 0.857 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 304.191 536 8.941 731128027819257799 731117771542120046 5466 +2 C19H25NO5 [M + K]+ C19H25KNO5+ Alkaloids 0.992 Tyrosine alkaloids 0.828 Isoquinoline alkaloids 0.159 Benzenoids 0.964 Phenol ethers 0.750 Anisoles 0.755 Anisoles 0.755 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 386.137 536 8.942 731127953206783334 731117771584063090 5467 +1 C37H40N2O9 [M + Na]+ C37H40N2NaO9+ Alkaloids 0.869 Tyrosine alkaloids 0.685 Isoquinoline alkaloids 0.124 Organoheterocyclic compounds 0.932 Benzodioxoles 0.833 Benzodioxoles 0.833 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 679.263 537 8.942 731127926887525651 731117771621811830 5468 +1 C21H20O6 [M + H]+ C21H21O6+ Shikimates and Phenylpropanoids 0.991 Lignans 0.993 Furofuranoid lignans 0.483 Lignans, neolignans and related compounds 0.808 Lignans, neolignans and related compounds 0.808 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 369.134 537 8.944 731127950715366743 731117771659560570 5469 +1 C27H26O6 [M + H]+ C27H27O6+ Shikimates and Phenylpropanoids 0.999 Lignans 0.699 Pterocarpan 0.223 Phenylpropanoids and polyketides 0.856 Isoflavonoids 0.420 Isoflavans 0.567 Isoflavanols 0.691 Isoflavanols 0.691 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Catechols; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzenediols; Isoflavans; Isoflavanols; Benzene and substituted derivatives; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 447.181 537 8.944 731128005904019236 731117771701503614 5470 +1 C31H36N2O10 [M + H]+ C31H37N2O10+ Amino acids and Peptides 0.403 Macrolides 0.429 3-Spirotetramic acids 0.067 Benzenoids 0.952 Phenol ethers 0.502 Phenol ethers 0.502 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 597.245 537 8.947 731127957396893090 731117771739252354 5471 +1 C15H17NO3S [M + H]+ C15H18NO3S+ Alkaloids 0.529 Lysine alkaloids 0.795 Piperidine alkaloids 0.740 Organoheterocyclic compounds 0.984 Benzodioxoles 0.983 Benzodioxoles 0.983 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Thioethers; Acetals; Benzenoids; Sulfenyl compounds; Dialkylthioethers; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 292.101 537 8.947 731127959745703353 731117771814749834 5473 +1 C15H17NO3 [M + H]+ C15H18NO3+ Alkaloids 0.523 Lysine alkaloids 0.545 Piperidine alkaloids 0.811 Organoheterocyclic compounds 0.996 Benzodioxoles 0.996 Benzodioxoles 0.996 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 260.128 537 8.947 731128033368322036 731117771777001094 5472 +1 C12H8O3 [M + H]+ C12H9O3+ Shikimates and Phenylpropanoids 0.796 Styrylpyrones 0.239 Kavalactones and derivatives 0.242 Organoheterocyclic compounds 0.995 Benzodioxoles 0.981 Benzodioxoles 0.981 Organic compounds; Organoheterocyclic compounds; Styrenes; Aldehydes; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 201.055 537 8.948 731127956079881612 731117771856692878 5474 +1 C8H17NO3 [M + K]+ C8H17KNO3+ Fatty acids 0.899 Fatty Acids and Conjugates 0.688 N-acyl amines 0.184 Lipids and lipid-like molecules 0.689 Fatty Acyls 0.654 Fatty acids and conjugates 0.541 Fatty acids and conjugates 0.541 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 214.084 537 8.949 731127962023210451 731117771932190358 5476 +1 C18H19NO4 [M + Na]+ C18H19NNaO4+ Alkaloids 0.944 Tyrosine alkaloids 0.422 Phenylethylamines 0.075 Organic acids and derivatives 0.989 Carboxylic acids and derivatives 0.989 Amino acids, peptides, and analogues 0.741 Amino acids and derivatives 0.741 Amino acids and derivatives 0.741 Organic compounds; Amino acids, peptides, and analogues; Benzoic acids and derivatives; Benzamides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 336.121 537 8.952 731127992251559640 731117771969939098 5477 +1 C25H28N2O4 [M + Na]+ C25H28N2NaO4+ Alkaloids 0.672 Tryptophan alkaloids 0.368 Corynanthe type 0.088 Organic nitrogen compounds 1.000 Organonitrogen compounds 1.000 Amines 0.577 Aralkylamines 0.531 Aralkylamines 0.531 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 443.195 537 8.953 731127968952200681 731117772007687838 5478 +1 C16H30N6O5S [M + K]+ C16H30KN6O5S+ Amino acids and Peptides 0.823 Oligopeptides 0.691 Cyclamides 0.395 Organic acids and derivatives 0.954 Carboxylic acids and derivatives 0.901 Amino acids, peptides, and analogues 0.605 Amino acids and derivatives 0.598 Amino acids and derivatives 0.598 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Thioethers; Carboxylic acids; Carbonyl compounds; Amines; Primary amines; Sulfenyl compounds; Dialkylthioethers; Fatty Acyls; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 457.163 537 8.953 731127995531505378 731117772053825186 5479 +1 C13H12O3 [M + H]+ C13H13O3+ Shikimates and Phenylpropanoids 0.739 Styrylpyrones 0.413 Kavalactones and derivatives 0.417 Organoheterocyclic compounds 0.976 Benzodioxoles 0.942 Benzodioxoles 0.942 Organic compounds; Organoheterocyclic compounds; Ethers; Benzodioxoles; Organooxygen compounds; Monocarboxylic acids and derivatives; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 217.086 537 8.954 731127958160256430 731117772095768230 5480 +1 C23H30O7 [M + H]+ C23H31O7+ Shikimates and Phenylpropanoids 0.997 Lignans 0.998 Neolignans 0.788 Lignans, neolignans and related compounds 0.864 Lignans, neolignans and related compounds 0.864 Organic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Phenylpropanes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 419.207 537 8.954 731127973213613588 731117772141905578 5481 +1 C19H23NO4S [M + H]+ C19H24NO4S+ Alkaloids 0.732 Lysine alkaloids 0.968 Piperidine alkaloids 0.973 Organoheterocyclic compounds 0.995 Benzodioxoles 0.993 Benzodioxoles 0.993 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Thioethers; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Sulfenyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 362.143 537 8.955 731128661901557905 731117772179654318 5482 +1 C30H34N2O8 [M + Na]+ C30H34N2NaO8+ Alkaloids 0.398 Tyrosine alkaloids 0.275 Isoquinoline alkaloids 0.068 Organoheterocyclic compounds 0.947 Benzodioxoles 0.652 Benzodioxoles 0.652 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 573.222 537 8.957 731128009997659952 731117772221597362 5483 +1 C15H19NO3S [M + H]+ C15H20NO3S+ Alkaloids 0.719 Lysine alkaloids 0.666 Piperidine alkaloids 0.608 Organoheterocyclic compounds 0.994 Benzodioxoles 0.984 Benzodioxoles 0.984 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Thioethers; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Sulfenyl compounds; Dialkylthioethers; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 294.117 537 8.957 731127977609244221 731117772259346102 5484 +1 C31H38N2O5 [M + H]+ C31H39N2O5+ Terpenoids 0.309 Pseudoalkaloids (transamidation) 0.195 Isoindole alkaloids 0.126 Organoheterocyclic compounds 0.726 Isoindoles and derivatives 0.602 Isoindolines 0.584 Isoindolones 0.535 Isoindolones 0.535 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Isoindoles and derivatives; Isoindolones; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Isoindolines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 519.286 537 8.958 731127979228245588 731117772297094842 5485 +1 C29H32N2O7 [M + H]+ C29H33N2O7+ Amino acids and Peptides 0.238 Coumarins 0.052 Simple coumarins 0.039 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.995 Amino acids, peptides, and analogues 0.979 Amino acids and derivatives 0.978 N-acyl-alpha amino acids 0.841 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ketones; Benzopyrans; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Benzene and substituted derivatives; Phenol ethers; N-acyl-alpha amino acids; Pyrrolidine carboxylic acids; Benzenoids; N-acylpyrrolidines; 1-benzopyrans; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Proline and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 521.229 538 8.958 731127981279260266 731117772339037886 5486 +1 C20H26N2O4 [M + H]+ C20H27N2O4+ Alkaloids 0.967 Tyrosine alkaloids 0.883 Phenylethylamines 0.199 Organic acids and derivatives 0.772 Carboxylic acids and derivatives 0.763 Amino acids, peptides, and analogues 0.627 Amino acids and derivatives 0.626 Amino acids and derivatives 0.626 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Phenethylamines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Dialkylamines; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 359.197 538 8.959 731127970122411515 731117772414535362 5487 +3 C17H17F2N5O2 [M + Na]+ C17H17F2N5NaO2+ Alkaloids 0.829 Pseudoalkaloids (transamidation) 0.012 Purine alkaloids 0.008 Benzenoids 0.991 Phenol ethers 0.699 Phenol ethers 0.699 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Triazoles; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Aryl fluorides; Fluorobenzenes; Organofluorides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 384.125 538 8.960 731127991265898168 731117772452284102 5489 +1 C15H20FNO5 [M + K]+ C15H20FKNO5+ Amino acids and Peptides 0.668 Ornithine alkaloids 0.679 Tropane alkaloids 0.114 Organic acids and derivatives 0.985 Carboxylic acids and derivatives 0.978 Amino acids, peptides, and analogues 0.603 Amino acids and derivatives 0.601 Amino acids and derivatives 0.601 Organic compounds; Amino acids, peptides, and analogues; Halobenzenes; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Monocarboxylic acids and derivatives; Carboxylic acid esters; Organofluorides; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 352.095 538 8.960 731127972194397704 731117772531975886 5491 +1 C34H41NO12 [M + H]+ C34H42NO12+ Alkaloids 0.461 Tyrosine alkaloids 0.604 Isoquinoline alkaloids 0.295 Benzenoids 0.995 Benzene and substituted derivatives 0.948 Benzoic acids and derivatives 0.650 Benzoic acids and derivatives 0.650 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 656.267 538 8.960 731128061877006602 731117772494227146 5490 +1 C23H30O7 [M + Na]+ C23H30NaO7+ Shikimates and Phenylpropanoids 0.997 Lignans 0.998 Furanoid lignans 0.705 Lignans, neolignans and related compounds 0.898 Furanoid lignans 0.568 Furanoid lignans 0.568 Organic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Phenylpropanes; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 441.189 538 8.960 731128065190506794 731117772657805018 5494 +1 C17H29NO2 [M + H]+ C17H30NO2+ Alkaloids 0.477 Pseudoalkaloids (transamidation) 0.643 Terpenoid alkaloids 0.194 Lipids and lipid-like molecules 0.642 Prenol lipids 0.502 Prenol lipids 0.502 Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Organonitrogen compounds; Organooxygen compounds; Amines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 280.228 538 8.962 731127974400601642 731117772699748062 5495 +1 C12H16O3 [M + H]+ C12H17O3+ Shikimates and Phenylpropanoids 0.893 Phenylpropanoids (C6-C3) 0.984 Cinnamic acids and derivatives 0.822 Benzenoids 1.000 Benzene and substituted derivatives 0.983 Methoxybenzenes 0.973 Dimethoxybenzenes 0.598 Dimethoxybenzenes 0.598 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 209.118 538 8.962 731127977005264434 731117772745885410 5496 +1 C22H26O6 [M + H]+ C22H27O6+ Shikimates and Phenylpropanoids 1.000 Lignans 0.999 Dibenzocyclooctadienes lignans 0.999 Phenylpropanoids and polyketides 0.841 Tannins 0.976 Hydrolyzable tannins 0.984 Hydrolyzable tannins 0.984 Organic compounds; Alkyl aryl ethers; Anisoles; Tannins; Ethers; Phenylpropanoids and polyketides; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Dibenzocyclooctadiene lignans; Hydrolyzable tannins; Phenol ethers; Benzenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 387.181 538 8.962 731127986966736527 731117772792022758 5497 +1 C11H14O4 [M + H]+ C11H15O4+ Polyketides 0.620 Phloroglucinols 0.561 Acyl phloroglucinols 0.487 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbonyl compounds 0.863 Ketones 0.782 Alkyl-phenylketones 0.621 Organic compounds; Ketones; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Benzoyl derivatives; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl ketones; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Phenylketones; Alkyl-phenylketones; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 211.097 538 8.963 731127989072277162 731117772833965802 5498 +1 C18H23NO3 [M + H]+ C18H24NO3+ Alkaloids 0.879 Lysine alkaloids 0.342 Piperidine alkaloids 0.268 Benzenoids 0.988 Phenols 0.585 Methoxyphenols 0.569 Methoxyphenols 0.569 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 302.176 538 8.963 731128002020093688 731117772913657582 5499 +1 C33H45NO6 [M + H]+ C33H46NO6+ Alkaloids 0.727 Tyrosine alkaloids 0.541 Isoquinoline alkaloids 0.137 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.856 Alkyl aryl ethers 0.691 Alkyl aryl ethers 0.691 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 552.333 538 8.963 731128004419235609 731117772993349366 5502 +1 C15H18O3 [M + H]+ C15H19O3+ Terpenoids 0.995 Sesquiterpenoids 0.975 Guaiane sesquiterpenoids 0.373 Lipids and lipid-like molecules 0.743 Prenol lipids 0.759 Terpene lactones 0.706 Sesquiterpene lactones 0.608 Sesquiterpene lactones 0.608 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Ketones; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Gamma butyrolactones; Terpene lactones; Sesquiterpene lactones; Sesquiterpenoids; Carbonyl compounds; Tetrahydrofurans; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 247.133 538 8.963 731128070974452084 731117773035292410 5503 +1 C13H14O3 [M + H]+ C13H15O3+ Polyketides 0.508 Naphthalenes 0.807 Naphthalenes and derivatives 0.641 Benzenoids 1.000 Naphthalenes 0.896 Naphthalenes 0.896 Organic compounds; Naphthalenes; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 219.102 538 8.964 731128075579797931 731117773073041150 5504 +1 C19H19O5 [M + H]+ C19H20O5+ Shikimates and Phenylpropanoids 0.772 Naphthalenes 0.298 Naphthoquinones 0.093 Benzenoids 0.999 Naphthalenes 0.548 Naphthalenes 0.548 Organic compounds; Naphthalenes; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 328.131 538 8.964 731127997544771309 731117773152732934 5506 +1 C13H12N2O [M + H]+ C13H13N2O+ Alkaloids 0.990 Tryptophan alkaloids 0.873 Carboline alkaloids 0.410 Organoheterocyclic compounds 0.943 Indoles and derivatives 0.603 Indoles 0.510 Indoles 0.510 Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Organonitrogen compounds; Organooxygen compounds; Benzenoids; Indoles; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 213.102 538 8.964 731128002871537422 731117773110789890 5505 +1 C25H35NO7 [M + H]+ C25H36NO7+ Alkaloids 0.624 Tyrosine alkaloids 0.758 Phenylethylamines 0.257 Benzenoids 0.984 Phenol ethers 0.949 Anisoles 0.889 Anisoles 0.889 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 462.249 538 8.964 731128052557262998 731117773278562066 5509 +1 C24H28N2O4 [M + K]+ C24H28KN2O4+ Alkaloids 0.836 Tryptophan alkaloids 0.241 Isoquinoline alkaloids 0.128 Benzenoids 0.998 Phenol ethers 0.980 Anisoles 0.965 Anisoles 0.965 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 447.167 538 8.964 731128073230987647 731117773358253846 5510 +1 C21H30NO3 [M + K]+ C21H30KNO3+ Alkaloids 0.996 Tyrosine alkaloids 0.803 Isoquinoline alkaloids 0.768 Organoheterocyclic compounds 0.930 Tetrahydroisoquinolines 0.624 Tetrahydroisoquinolines 0.624 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Piperidines; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Dialkyl ethers; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tertiary amines; Tetrahydroisoquinolines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 383.186 538 8.964 731128089177731591 731117773236619022 5508 +1 C19H28O15 [M + Na]+ C19H28NaO15+ Terpenoids 0.861 Monoterpenoids 0.950 Iridoids monoterpenoids 0.613 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.986 Glycosyl compounds 0.914 O-glycosyl compounds 0.925 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Primary alcohols; Organooxygen compounds; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 519.130 538 8.964 731128181070738169 731117773400196890 5512 +1 C13H16O2 [M + H]+ C13H17O2+ Shikimates and Phenylpropanoids 0.734 Phenylpropanoids (C6-C3) 0.310 Miscellaneous meroterpenoids 0.061 Benzenoids 0.989 Phenol ethers 0.778 Anisoles 0.824 Anisoles 0.824 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 205.123 538 8.965 731128176339563206 731117773526026018 5514 +1 C23H30O7 [M + H3N + H]+ C23H34NO7+ Shikimates and Phenylpropanoids 0.997 Lignans 0.998 Furanoid lignans 0.805 Lignans, neolignans and related compounds 0.878 Furanoid lignans 0.524 Tetrahydrofuran lignans 0.530 7,7'-epoxylignans 0.576 7,7'-epoxylignans 0.576 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Phenylpropanes; 7,7'-epoxylignans; Furanoid lignans; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 436.233 538 8.966 731128058043412701 731117773614106410 5517 +1 C23H30O7 [M - H2O + H]+ C23H29O6+ Shikimates and Phenylpropanoids 1.000 Lignans 1.000 Dibenzocyclooctadienes lignans 0.978 Phenylpropanoids and polyketides 0.423 Tannins 0.698 Hydrolyzable tannins 0.736 Hydrolyzable tannins 0.736 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Tannins; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Dibenzocyclooctadiene lignans; Hydrolyzable tannins; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 401.196 538 8.966 731128010282872634 731117773756712758 5520 +1 C22H24O5 [M + H]+ C22H25O5+ Shikimates and Phenylpropanoids 0.955 Lignans 0.415 Dibenzocyclooctadienes lignans 0.050 Benzenoids 0.994 Phenol ethers 0.936 Anisoles 0.939 Anisoles 0.939 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 369.170 538 8.966 731128018142998398 731117773710575410 5519 +1 C13H18O3 [M + H]+ C13H19O3+ Terpenoids 0.577 Sesquiterpenoids 0.461 Bisabolane sesquiterpenoids 0.387 Benzenoids 0.838 Phenol ethers 0.548 Phenol ethers 0.548 Organic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 223.133 538 8.969 731128019388706697 731117773794461498 5521 +1 C17H34N4O9 [M + H]+ C17H35N4O9+ Carbohydrates 0.990 Aminosugars and aminoglycosides 0.950 Aminoglycosides 0.939 Organic oxygen compounds 1.000 Organooxygen compounds 0.998 Carbohydrates and carbohydrate conjugates 0.884 Aminosaccharides 0.849 2-deoxystreptamine aminoglycosides 0.704 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Organonitrogen compounds; Aminoglycosides; Organooxygen compounds; Monoalkylamines; Cyclic alcohols and derivatives; Monosaccharides; Acetals; Secondary alcohols; Aminocyclitol glycosides; Carbonyl compounds; 1,2-aminoalcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Amines; Primary amines; Alkanolamines; Cyclitols and derivatives; Aminocyclitols and derivatives; Cyclohexanols; Cyclohexylamines; Aminosaccharides; 2-deoxystreptamine aminoglycosides; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 439.242 538 8.969 731128039458451466 731117773836404542 5522 +1 C30H34N2O8 [M + H]+ C30H35N2O8+ Amino acids and Peptides 0.306 Cyclic polyketides 0.055 Depsides and depsidones 0.039 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.971 Amino acids, peptides, and analogues 0.436 Amino acids and derivatives 0.436 Proline and derivatives 0.535 Organic compounds; Organoheterocyclic compounds; Alpha amino acids and derivatives; Ketones; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Benzene and substituted derivatives; Phenol ethers; Benzenoids; N-acylpyrrolidines; Vinylogous acids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Proline and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 551.240 538 8.969 731128281889224091 731117773878347586 5523 +1 C28H29NO7 [M + H]+ C28H30NO7+ Polyketides 0.356 Tyrosine alkaloids 0.295 Cinnamic acid amides 0.050 Benzenoids 0.999 Benzene and substituted derivatives 0.988 Phenethylamines 0.692 Amphetamines and derivatives 0.593 Amphetamines and derivatives 0.593 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Phenethylamines; Amphetamines and derivatives; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 492.203 538 8.969 731128096408711698 731117773916096326 5524 +1 C15H18O3 [M - H2O + H]+ C15H17O2+ Terpenoids 0.995 Sesquiterpenoids 0.968 Guaiane sesquiterpenoids 0.337 Lipids and lipid-like molecules 0.742 Prenol lipids 0.766 Terpene lactones 0.723 Sesquiterpene lactones 0.543 Sesquiterpene lactones 0.543 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Gamma butyrolactones; Terpene lactones; Sesquiterpene lactones; Sesquiterpenoids; Carbonyl compounds; Tetrahydrofurans; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 229.123 538 8.969 731128016872124252 731117773958039370 5525 +2 C26H22N6O4 [M + K]+ C26H22KN6O4+ Alkaloids 0.676 Anthranilic acid alkaloids 0.126 Quinazoline alkaloids 0.036 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.625 Alkyl aryl ethers 0.547 Alkyl aryl ethers 0.547 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 521.132 538 8.970 731128225144484797 731117773995788110 5526 +1 C21H21NO5 [M + H]+ C21H22NO5+ Shikimates and Phenylpropanoids 0.374 Coumarins 0.190 Cinnamic acid amides 0.224 Organoheterocyclic compounds 0.934 Benzodioxoles 0.767 Benzodioxoles 0.767 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 368.150 538 8.971 731128020785409946 731117774033536850 5527 +1 C17H27NO [M + H]+ C17H28NO+ Fatty acids 0.679 Fatty amides 0.383 N-acyl amines 0.113 Lipids and lipid-like molecules 0.732 Prenol lipids 0.598 Prenol lipids 0.598 Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Acetamides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 262.217 538 8.971 731128021565550501 731117774071285590 5528 +1 C21H22O7 [M + H]+ C21H23O7+ Shikimates and Phenylpropanoids 0.996 Lignans 0.999 Furofuranoid lignans 0.878 Lignans, neolignans and related compounds 0.981 Furanoid lignans 0.980 Tetrahydrofuran lignans 0.639 9,9'-epoxylignans 0.648 Dibenzylbutyrolactone lignans 0.547 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutyrolactone lignans; Acetals; Furofurans; Furofuran lignans; Benzenoids; Tetrahydrofurans; 9,9'-epoxylignans; Furanoid lignans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 387.145 538 8.971 731128040343449621 731117774109034330 5529 +1 C21H22O7 [M + H3N + H]+ C21H26NO7+ Shikimates and Phenylpropanoids 0.997 Lignans 0.999 Furofuranoid lignans 0.870 Lignans, neolignans and related compounds 0.985 Furanoid lignans 0.982 Tetrahydrofuran lignans 0.680 9,9'-epoxylignans 0.732 Dibenzylbutyrolactone lignans 0.672 Organic compounds; Organoheterocyclic compounds; Lactones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Benzodioxoles; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Gamma butyrolactones; Lignans, neolignans and related compounds; Lignan lactones; Tetrahydrofuran lignans; Dibenzylbutyrolactone lignans; Acetals; Furofurans; Furofuran lignans; Benzenoids; Tetrahydrofurans; 9,9'-epoxylignans; Furanoid lignans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 404.171 538 8.972 731128056978059448 731117774150977374 5530 +6 C24H25N5O3 [M + H]+ C24H26N5O3+ Alkaloids 0.569 Tryptophan alkaloids 0.103 Carboline alkaloids 0.035 Benzenoids 0.980 Benzene and substituted derivatives 0.814 Benzene and substituted derivatives 0.814 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 432.203 538 8.974 731128045116567622 731117774226474854 5532 +1 C14H15NO3 [M + Na]+ C14H15NNaO3+ Alkaloids 0.683 Nicotinic acid alkaloids 0.397 Simple indole alkaloids 0.558 Benzenoids 0.815 Benzenoids 0.815 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 268.095 539 8.977 731128022823841708 731117774301972334 5534 +1 C17H19NO4 [M + H]+ C17H20NO4+ Alkaloids 0.997 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 302.139 539 8.977 731128098275176989 731117774268417898 5533 +1 C21H30N2O7 [M + H]+ C21H31N2O7+ Amino acids and Peptides 0.277 Linear polyketides 0.016 Pyridine alkaloids 0.006 Benzenoids 0.976 Phenol ethers 0.975 Anisoles 0.959 Anisoles 0.959 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Fatty Acyls; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 423.213 539 8.978 731128044508393527 731117774343915378 5535 +1 C19H23NO7 [M + Na]+ C19H23NNaO7+ Alkaloids 0.641 Tyrosine alkaloids 0.325 Pyrrolidine alkaloids 0.043 Benzenoids 0.892 Benzene and substituted derivatives 0.725 Benzene and substituted derivatives 0.725 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 400.138 539 8.979 731128046626517077 731117774381664118 5536 +1 C12H14O4 [M + H]+ C12H15O4+ Shikimates and Phenylpropanoids 0.506 Coumarins 0.605 Simple coumarins 0.216 Organoheterocyclic compounds 0.785 Benzopyrans 0.567 Benzopyrans 0.567 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 223.097 539 8.979 731128030583304146 731117774427801466 5537 +1 C19H23NO7 [M + H]+ C19H24NO7+ Alkaloids 0.407 Coumarins 0.028 Simple coumarins 0.020 Benzenoids 0.991 Phenol ethers 0.977 Anisoles 0.962 Anisoles 0.962 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 378.155 539 8.981 731128032437186525 731117774465550206 5538 +1 C22H31NO2 [M + H]+ C22H32NO2+ Alkaloids 0.997 Tyrosine alkaloids 0.946 Isoquinoline alkaloids 0.751 Benzenoids 0.990 Phenols 0.958 Benzenediols 0.648 Catechols 0.591 Catechols 0.591 Organic compounds; Organoheterocyclic compounds; Phenols; Catechols; Piperidines; Organonitrogen compounds; Organooxygen compounds; Benzenediols; Dialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Secondary amines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 342.243 539 8.981 731128041530437664 731117774507493250 5539 +1 C16H19NO2 [M + H]+ C16H20NO2+ Alkaloids 0.962 Lysine alkaloids 0.983 Piperidine alkaloids 0.984 Organoheterocyclic compounds 0.992 Piperidines 0.984 N-acylpiperidines 0.983 N-acylpiperidines 0.983 Organic compounds; Organoheterocyclic compounds; Styrenes; Phenols; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 258.149 539 8.981 731128044076380203 731117774549436294 5540 +1 C27H24O6 [M + H]+ C27H25O6+ Shikimates and Phenylpropanoids 1.000 Lignans 0.953 Neolignans 0.213 Lignans, neolignans and related compounds 0.699 Lignans, neolignans and related compounds 0.699 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Catechols; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzenediols; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 445.165 539 8.982 731128693237203346 731117774587185034 5541 +1 C14H15NO3 [M + H]+ C14H16NO3+ Amino acids and Peptides 0.295 Phenylpropanoids (C6-C3) 0.966 Cinnamic acid amides 0.875 Phenylpropanoids and polyketides 0.874 Cinnamic acids and derivatives 0.868 Cinnamic acids and derivatives 0.868 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 246.113 539 8.985 731128045452111951 731117774629128078 5542 +1 C30H37N5O7 [M + H]+ C30H38N5O7+ Amino acids and Peptides 0.997 Small peptides 0.824 Tripeptides 0.280 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.997 Peptides 0.966 Oligopeptides 0.842 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenethylamines; Amphetamines and derivatives; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Pyrrolidinecarboxamides; Benzene and substituted derivatives; Alpha amino acid amides; N-acyl-alpha amino acids; Pyrrolidine carboxylic acids; Benzenoids; Amines; N-acylpyrrolidines; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Amino acids; Phenylalanine and derivatives; Proline and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Oligopeptides; Chemical entities 580.276 539 8.988 731128058009858258 731117774666876818 5543 +1 C22H26N2O4 [M + Na]+ C22H26N2NaO4+ Alkaloids 0.491 Lysine alkaloids 0.041 Piperidine alkaloids 0.048 Organic acids and derivatives 0.937 Carboxylic acids and derivatives 0.917 Amino acids, peptides, and analogues 0.725 Amino acids and derivatives 0.724 Amino acids and derivatives 0.724 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Piperazines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Diazinanes; Benzenoids; Amines; Tertiary amines; N-alkylpiperazines; Aralkylamines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 405.179 540 8.992 731128046945284191 731117774704625558 5544 +1 C29H37N5O6 [M + H]+ C29H38N5O6+ Amino acids and Peptides 0.716 Oligopeptides 0.819 Cyclic peptides 0.346 Organic acids and derivatives 0.990 Carboxylic acids and derivatives 0.964 Amino acids, peptides, and analogues 0.942 Amino acids and derivatives 0.937 Alpha amino acids and derivatives 0.806 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Lactams; Piperazines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Diazinanes; Benzenoids; Amines; Tertiary amines; N-alkylpiperazines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 552.281 540 8.993 731128228176966623 731117774742374298 5545 +1 C18H21NO5 [M + H]+ C18H22NO5+ Alkaloids 0.999 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 332.150 540 8.993 731128051751956608 731117774780123038 5546 +1 C16H19NO3 [M + H]+ C16H20NO3+ Alkaloids 0.978 Lysine alkaloids 0.971 Piperidine alkaloids 0.967 Phenylpropanoids and polyketides 0.917 Cinnamic acids and derivatives 0.947 Cinnamic acids and derivatives 0.947 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 274.144 540 8.993 731128229481395179 731117774817871778 5547 +1 C22H22N2O3 [M + H]+ C22H23N2O3+ Alkaloids 0.780 Tryptophan alkaloids 0.708 Piperidine alkaloids 0.029 Organic acids and derivatives 0.939 Carboxylic acids and derivatives 0.912 Amino acids, peptides, and analogues 0.746 Amino acids and derivatives 0.746 Amino acids and derivatives 0.746 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 363.171 540 8.995 731128047645732970 731117774855620518 5548 +1 C22H26N2O4 [M + H]+ C22H27N2O4+ Alkaloids 0.870 Lysine alkaloids 0.913 Piperidine alkaloids 0.826 Organoheterocyclic compounds 0.998 Piperidines 0.977 N-acylpiperidines 0.961 N-acylpiperidines 0.961 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Lactams; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 383.197 540 8.997 731128048610422901 731117774897563562 5549 +1 C21H24O6 [M + H]+ C21H25O6+ Shikimates and Phenylpropanoids 0.998 Lignans 0.996 Furanoid lignans 0.883 Lignans, neolignans and related compounds 0.818 Furanoid lignans 0.643 Furanoid lignans 0.643 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Acetals; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 373.165 540 8.997 731128081816728037 731117774968866734 5550 +2 C15H25N7O5 [M + H]+ C15H26N7O5+ Amino acids and Peptides 0.861 Small peptides 0.712 Tripeptides 0.353 Organic acids and derivatives 0.859 Carboxylic acids and derivatives 0.681 Amino acids, peptides, and analogues 0.589 Amino acids and derivatives 0.577 Amino acids and derivatives 0.577 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Guanidines; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Amines; Primary amines; Organic 1,3-dipolar compounds; Propargyl-type 1,3-dipolar organic compounds; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 384.201 540 8.998 731128065110815007 731117775006615474 5552 +1 C16H21NO5 [M + H]+ C16H22NO5+ Alkaloids 0.619 Phenylpropanoids (C6-C3) 0.684 Cinnamic acid amides 0.342 Phenylpropanoids and polyketides 0.201 Cinnamic acids and derivatives 0.513 Cinnamic acids and derivatives 0.513 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 308.150 540 8.998 731128056550240428 731117775044364214 5553 +1 C17H19NO6 [M + Na]+ C17H19NNaO6+ Alkaloids 0.614 Tryptophan alkaloids 0.152 Simple indole alkaloids 0.060 Organic acids and derivatives 0.983 Carboxylic acids and derivatives 0.968 Amino acids, peptides, and analogues 0.512 Amino acids and derivatives 0.513 Alpha amino acids and derivatives 0.524 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 356.111 540 9.001 731128052162998411 731117775161804738 5556 +1 C19H26N2O6 [M + H]+ C19H27N2O6+ Amino acids and Peptides 0.923 Small peptides 0.671 Dipeptides 0.354 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.996 Amino acids, peptides, and analogues 0.796 Amino acids and derivatives 0.789 N-acyl-alpha amino acids and derivatives 0.538 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Fatty Acyls; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 379.187 540 9.001 731128053924606113 731117775199553478 5557 +1 C17H19NO6 [M + H]+ C17H20NO6+ Amino acids and Peptides 0.944 Small peptides 0.511 Dipeptides 0.111 Organic acids and derivatives 0.996 Carboxylic acids and derivatives 0.992 Amino acids, peptides, and analogues 0.876 Amino acids and derivatives 0.873 N-acyl-alpha amino acids and derivatives 0.726 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 334.129 540 9.001 731128057380712646 731117775082112954 5554 +2 C17H19NO6 [M + H3N + H]+ C17H23N2O6+ Alkaloids 0.608 Ornithine alkaloids 0.457 Pyrrolidine alkaloids 0.332 Benzenoids 0.982 Benzene and substituted derivatives 0.920 Phenoxy compounds 0.529 Phenoxy compounds 0.529 Organic compounds; Organoheterocyclic compounds; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 351.156 540 9.001 731128067568677208 731117775119861694 5555 +1 C22H20N2O4 [M + H]+ C22H21N2O4+ Shikimates and Phenylpropanoids 0.767 Coumarins 0.456 Simple coumarins 0.166 Organic acids and derivatives 0.940 Carboxylic acids and derivatives 0.831 Amino acids, peptides, and analogues 0.503 Amino acids and derivatives 0.504 Amino acids and derivatives 0.504 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Benzopyrans; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; 1-benzopyrans; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 377.150 540 9.002 731128074443141525 731117775237302218 5558 +1 C17H19NO5 [M + Na]+ C17H19NNaO5+ Shikimates and Phenylpropanoids 0.577 Phenylpropanoids (C6-C3) 0.609 Cinnamic acid amides 0.532 Phenylpropanoids and polyketides 0.878 Cinnamic acids and derivatives 0.754 Cinnamic acids and derivatives 0.754 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 340.116 540 9.007 731128058370568431 731117775275050958 5559 +1 C20H24N2O4 [M + H]+ C20H25N2O4+ Alkaloids 0.715 Lysine alkaloids 0.832 Piperidine alkaloids 0.869 Organoheterocyclic compounds 0.999 Benzodioxoles 0.986 Benzodioxoles 0.986 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 357.181 540 9.007 731128067027611968 731117775312799698 5560 +1 C17H19NO2 [M + H]+ C17H20NO2+ Alkaloids 0.250 Phenylpropanoids (C6-C3) 0.500 Cinnamic acid amides 0.534 Benzenoids 0.978 Benzene and substituted derivatives 0.691 Styrenes 0.700 Styrenes 0.700 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 270.149 540 9.008 731128067291853132 731117775350548438 5561 +1 C24H37NO6 [M + H]+ C24H38NO6+ Shikimates and Phenylpropanoids 0.638 Lignans 0.901 Isoquinoline alkaloids 0.169 Benzenoids 0.957 Phenol ethers 0.928 Anisoles 0.904 Anisoles 0.904 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 436.270 541 9.010 731128065366667573 731117775442823134 5563 +1 C23H33NO2 [M + H]+ C23H34NO2+ Alkaloids 0.945 Tyrosine alkaloids 0.902 Isoquinoline alkaloids 0.736 Benzenoids 0.995 Phenols 0.920 Benzenediols 0.551 Catechols 0.711 Catechols 0.711 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Catechols; Ethers; Prenol lipids; Organonitrogen compounds; Organooxygen compounds; Benzenediols; Dialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Secondary amines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 356.259 541 9.010 731128078708748738 731117775392491482 5562 +1 C31H36N2O7 [M + H]+ C31H37N2O7+ Alkaloids 0.368 Pseudoalkaloids (transamidation) 0.266 Cytochalasan alkaloids 0.554 Benzenoids 0.920 Benzene and substituted derivatives 0.656 Benzene and substituted derivatives 0.656 Organic compounds; Organoheterocyclic compounds; Ketones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 549.261 541 9.016 731128099059511848 731117775480571874 5564 +1 C18H13NO4 [M + H]+ C18H14NO4+ Alkaloids 1.000 Tyrosine alkaloids 0.999 Aporphine alkaloids 0.866 Alkaloids and derivatives 0.966 Aristolactams 0.877 Aristolactams 0.877 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Phenanthrenes and derivatives; Pyridines and derivatives; Alkyl aryl ethers; Anisoles; Lactams; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; Acetals; Benzoquinolines; Phenol ethers; Benzenoids; Isoquinolines and derivatives; Aristolactams; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 308.092 541 9.017 731128069279953257 731117775522514918 5565 +1 C20H25NO3 [M + H]+ C20H26NO3+ Alkaloids 0.981 Lysine alkaloids 0.993 Piperidine alkaloids 0.998 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 328.191 541 9.017 731128086073946620 731117775560263658 5566 +1 C19H25NO4 [M + H]+ C19H26NO4+ Alkaloids 0.999 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 332.186 541 9.017 731128073960796554 731117775602206702 5567 +1 C25H29NO4 [M + H]+ C25H30NO4+ Alkaloids 0.695 Tryptophan alkaloids 0.459 Cytochalasan alkaloids 0.098 Benzenoids 0.843 Benzenoids 0.843 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 408.218 541 9.020 731128181859267332 731117775639955442 5568 +1 C17H19NO3 [M + H]+ C17H20NO3+ Alkaloids 0.618 Phenylpropanoids (C6-C3) 0.553 Cinnamic acid amides 0.607 Organoheterocyclic compounds 0.737 Benzodioxoles 0.807 Benzodioxoles 0.807 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 286.144 541 9.021 731128075302973856 731117775677704182 5569 +1 C18H13NO4 [M + Na]+ C18H13NNaO4+ Alkaloids 0.998 Tyrosine alkaloids 0.972 Isoquinoline alkaloids 0.550 Organoheterocyclic compounds 0.996 Quinolines and derivatives 0.565 Quinolines and derivatives 0.565 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; Quinolines and derivatives; Acetals; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 330.074 541 9.022 731128076032782774 731117775782561786 5570 +1 C15H15NO [M + H]+ C15H16NO+ Alkaloids 0.487 Anthranilic acid alkaloids 0.064 Anthranillic acid derivatives 0.198 Benzenoids 1.000 Benzene and substituted derivatives 0.999 Benzoic acids and derivatives 0.991 Benzamides 0.983 N-benzylbenzamides 0.783 Organic compounds; Benzoic acids and derivatives; Benzamides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Benzene and substituted derivatives; Benzenoids; N-benzylbenzamides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 226.123 541 9.023 731128230337033206 731117775820310526 5572 +1 C20H25NO4 [M + H]+ C20H26NO4+ Alkaloids 0.970 Lysine alkaloids 0.987 Piperidine alkaloids 0.987 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 344.186 541 9.024 731128111319462477 731117775862253570 5573 +1 C15H19NO4 [M + Na]+ C15H19NNaO4+ Alkaloids 0.972 Lysine alkaloids 0.955 Piperidine alkaloids 0.845 Organoheterocyclic compounds 0.997 Benzodioxoles 0.989 Benzodioxoles 0.989 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 300.121 541 9.024 731128696236130776 731117775900002310 5574 +1 C20H22O5 [M + H]+ C20H23O5+ Shikimates and Phenylpropanoids 0.999 Lignans 0.995 Furanoid lignans 0.819 Lignans, neolignans and related compounds 0.938 Lignans, neolignans and related compounds 0.938 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 343.155 542 9.026 731128120450462318 731117775941945354 5575 +1 C11H8O4 [M + H]+ C11H9O4+ Shikimates and Phenylpropanoids 0.857 Coumarins 0.857 Simple coumarins 0.669 Phenylpropanoids and polyketides 0.642 Coumarins and derivatives 0.602 Coumarins and derivatives 0.602 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Coumarins and derivatives; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Pyranones and derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 205.050 542 9.026 731128122115601017 731117776059385878 5578 +2 C27H39NO11 [M + H]+ C27H40NO11+ Polyketides 0.477 Tyrosine alkaloids 0.310 Depsides and depsidones 0.283 Lignans, neolignans and related compounds 0.276 Aryltetralin lignans 0.625 Aryltetralin lignans 0.625 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Tetralins; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Acetals; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aryltetralin lignans; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 554.262 542 9.026 731128156416619142 731117776017442834 5577 +6 C14H16Cl2O5 [M + H]+ C14H17Cl2O5+ Polyketides 0.505 Coumarins 0.397 Azaphilones 0.259 Organohalogen compounds 1.000 Aryl halides 0.566 Aryl chlorides 0.546 Aryl chlorides 0.546 Organic compounds; Organoheterocyclic compounds; Lactones; Ketones; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organooxygen compounds; Alkyl chlorides; Aryl chlorides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Organochlorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 335.046 542 9.026 731128102008107580 731117776097134618 5579 +1 C12H19F3N2O2 [M + H]+ C12H20F3N2O2+ Alkaloids 0.677 Small peptides 0.060 Phenylethylamines 0.056 Benzenoids 0.969 Benzene and substituted derivatives 0.923 Phenoxy compounds 0.502 Phenoxy compounds 0.502 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Alkyl fluorides; Organofluorides; Benzene and substituted derivatives; Benzenoids; Alkyl halides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 281.147 542 9.027 731128080692654553 731117776134883358 5580 +1 C11H23N2O4S [M + H]+ C11H24N2O4S+ Fatty acids 0.492 Fatty amides 0.270 N-acyl amines 0.124 Organic acids and derivatives 0.939 Carboxylic acids and derivatives 0.647 Carboxylic acids and derivatives 0.647 Organic compounds; Organosulfur compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Sulfenyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 280.145 542 9.027 731128083028881904 731117776172632098 5581 +1 C30H36N2O8 [M + H]+ C30H37N2O8+ Shikimates and Phenylpropanoids 0.410 Coumarins 0.346 Simple coumarins 0.137 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.989 Amino acids, peptides, and analogues 0.542 Amino acids and derivatives 0.545 Amino acids and derivatives 0.545 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 553.255 542 9.027 731128118974067299 731117776214575142 5582 +1 C13H15NO2 [M + H]+ C13H16NO2+ Alkaloids 0.685 Lysine alkaloids 0.067 Piperidine alkaloids 0.018 Benzenoids 0.994 Benzene and substituted derivatives 0.972 Benzene and substituted derivatives 0.972 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactams; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Pyrrolidones; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Pyrrolidine-2-ones; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 218.118 542 9.028 731128099193729587 731117776294266926 5584 +1 C32H38N2O9 [M + H]+ C32H39N2O9+ Polyketides 0.344 Tyrosine alkaloids 0.144 Depsides and depsidones 0.088 Organic acids and derivatives 0.976 Carboxylic acids and derivatives 0.906 Amino acids, peptides, and analogues 0.652 Amino acids and derivatives 0.655 Alpha amino acids and derivatives 0.506 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Vinylogous acids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 595.266 542 9.028 731128177228755665 731117776332015666 5585 +1 C21H18FN3O5 [M + K]+ C21H18FKN3O5+ Alkaloids 0.684 Anthranilic acid alkaloids 0.478 Acridone alkaloids 0.070 Organoheterocyclic compounds 0.994 Quinolines and derivatives 0.737 Quinolones and derivatives 0.777 Fluoroquinolones 0.633 Fluoroquinolones 0.633 Organic compounds; Organoheterocyclic compounds; Quinolones and derivatives; Pyridines and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Aryl fluorides; Carboxylic acid derivatives; Fluoroquinolones; Quinolines and derivatives; Pyridinecarboxylic acids and derivatives; Organofluorides; Hydroquinolines; Hydroquinolones; Benzene and substituted derivatives; Phenol ethers; Pyridinecarboxylic acids; Benzenoids; Aryl halides; Vinylogous amides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 450.088 542 9.028 731128264566748329 731117776453650494 5588 +1 C14H18N4O5S2 [M + Na]+ C14H18N4NaO5S2+ Amino acids and Peptides 0.273 Oligopeptides 0.062 Cyclamides 0.201 Organic oxygen compounds 1.000 Organooxygen compounds 0.989 Ethers 0.627 Alkyl aryl ethers 0.551 Alkyl aryl ethers 0.551 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Thiadiazoles; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organosulfonic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid derivatives; Sulfonyls; Organosulfonamides; Benzenoids; Aminosulfonyl compounds; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 409.061 542 9.028 731128324721456905 731117776411707450 5587 +2 C17H13NO4 [M + Na]+ C17H13NNaO4+ Amino acids and Peptides 0.890 Phenylpropanoids (C6-C3) 0.944 Cinnamic acid amides 0.897 Phenylpropanoids and polyketides 0.942 Cinnamic acids and derivatives 0.935 Cinnamic acid amides 0.676 Cinnamic acid amides 0.676 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; N-arylamides; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 318.074 542 9.028 731128873072183283 731117776491399234 5589 +1 C17H13NO4 [M + H]+ C17H14NO4+ Alkaloids 0.999 Tyrosine alkaloids 0.716 Aporphine alkaloids 0.557 Alkaloids and derivatives 0.345 Aristolactams 0.927 Aristolactams 0.927 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Alkyl aryl ethers; Phenols; Anisoles; Lactams; Indoles and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Isoindoles and derivatives; Isoindolones; Phenol ethers; Benzenoids; Isoindolines; Aristolactams; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 296.092 542 9.029 731128874355640317 731117776533342278 5590 +1 C10H18ClN2O [M + Na]+ C10H18ClN2NaO+ Alkaloids 0.480 Ornithine alkaloids 0.250 Tropane alkaloids 0.185 Benzenoids 0.223 Benzene and substituted derivatives 0.451 Halobenzenes 0.581 Chlorobenzenes 0.683 Chlorobenzenes 0.683 Organic compounds; Halobenzenes; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl chlorides; Chlorobenzenes; Organochlorides; Carbonyl compounds; Amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 240.100 542 9.029 731128178512212722 731117776579479626 5591 +1 C16H21NO4 [M + H]+ C16H22NO4+ Alkaloids 0.921 Lysine alkaloids 0.341 Piperidine alkaloids 0.439 Organoheterocyclic compounds 0.670 Piperidines 0.623 N-acylpiperidines 0.558 N-acylpiperidines 0.558 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 292.155 542 9.029 731128195100685126 731117776617228366 5592 +1 C15H19NO4 [M + H]+ C15H20NO4+ Shikimates and Phenylpropanoids 0.565 Coumarins 0.567 Simple coumarins 0.444 Benzenoids 0.987 Phenol ethers 0.542 Anisoles 0.514 Anisoles 0.514 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 278.139 542 9.030 731128875131586568 731117776663365714 5593 +1 C18H21NO4 [M + H]+ C18H22NO4+ Alkaloids 0.999 Lysine alkaloids 0.940 Piperidine alkaloids 0.411 Alkaloids and derivatives 0.830 Amaryllidaceae alkaloids 0.124 Lycorine-type amaryllidaceae alkaloids 0.567 Lycorine-type amaryllidaceae alkaloids 0.567 Organic compounds; Organoheterocyclic compounds; Piperidines; Pyrrolidines; Ethers; Organic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Aralkylamines; Organic oxides; Lycorine-type amaryllidaceae alkaloids; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 316.155 542 9.031 731128201937400668 731117776738863194 5595 +1 C14H12O3 [M + H]+ C14H13O3+ Shikimates and Phenylpropanoids 0.826 Styrylpyrones 0.867 Kavalactones and derivatives 0.869 Organoheterocyclic compounds 0.995 Benzodioxoles 0.987 Benzodioxoles 0.987 Organic compounds; Organoheterocyclic compounds; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 229.086 542 9.031 731128171088294554 731117776776611934 5596 +1 C19H19NO5 [M + H]+ C19H20NO5+ Shikimates and Phenylpropanoids 0.937 Flavonoids 0.953 Chalcones 0.943 Phenylpropanoids and polyketides 0.810 Linear 1,3-diarylpropanoids 0.606 Chalcones and dihydrochalcones 0.619 Retrochalcones 0.531 Retrochalcones 0.531 Organic compounds; Styrenes; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Anilides; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Chalcones and dihydrochalcones; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; N-arylamides; Linear 1,3-diarylpropanoids; Retrochalcones; Aryl ketones; Aryl alkyl ketones; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 342.134 542 9.031 731128274318505273 731117776818554978 5597 +1 C22H30O6 [M + H]+ C22H31O6+ Shikimates and Phenylpropanoids 0.998 Lignans 0.998 Furanoid lignans 0.888 Lignans, neolignans and related compounds 0.923 Furanoid lignans 0.893 Tetrahydrofuran lignans 0.669 7,7'-epoxylignans 0.796 7,7'-epoxylignans 0.796 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 391.212 542 9.032 731128109461385794 731117776852109414 5598 +1 C15H16O3 [M + H]+ C15H17O3+ Terpenoids 0.997 Sesquiterpenoids 0.983 Eudesmane sesquiterpenoids 0.333 Lipids and lipid-like molecules 0.606 Prenol lipids 0.607 Terpene lactones 0.524 Terpene lactones 0.524 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Ketones; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Gamma butyrolactones; Terpene lactones; Carbonyl compounds; Tetrahydrofurans; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 245.118 542 9.033 731128116184855128 731117776906635370 5599 +1 C30H34N2O10 [M + H]+ C30H35N2O10+ Amino acids and Peptides 0.631 Macrolides 0.895 Antimycins 0.794 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.994 Amino acids, peptides, and analogues 0.783 Amino acids and derivatives 0.781 Alpha amino acid esters 0.508 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Lactones; Alpha amino acids and derivatives; Phenols; Benzoic acids and derivatives; Benzamides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Alpha amino acid esters; Carboxylic acid amides; Salicylic acid and derivatives; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acid esters; Hydroxybenzoic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Salicylamides; Vinylogous acids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 583.231 542 9.033 731128313627522767 731117776982132846 5600 +1 C22H30O6 [M + Na]+ C22H30NaO6+ Shikimates and Phenylpropanoids 0.984 Lignans 0.987 Neolignans 0.668 Lignans, neolignans and related compounds 0.721 Lignans, neolignans and related compounds 0.721 Organic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Secondary alcohols; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Phenylpropanes; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 413.194 542 9.033 731128206165259116 731117777019881586 5602 +1 C18H19NO3 [M + H]+ C18H20NO3+ Alkaloids 0.980 Lysine alkaloids 0.992 Piperidine alkaloids 0.991 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 298.144 542 9.034 731128321428928232 731117777057630326 5603 +1 C17H19NO5 [M + H]+ C17H20NO5+ Alkaloids 0.671 Phenylpropanoids (C6-C3) 0.745 Cinnamic acid amides 0.640 Phenylpropanoids and polyketides 0.839 Cinnamic acids and derivatives 0.824 Cinnamic acids and derivatives 0.824 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid imides; N-substituted carboxylic acid imides; N-unsubstituted carboxylic acid imides; Carbonyl compounds; Hydropyridines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dicarboximides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 318.134 543 9.046 731128332397033269 731117777099573370 5604 +1 C15H25NO2 [M + H]+ C15H26NO2+ Fatty acids 0.532 Fatty amides 0.614 Piperidine alkaloids 0.389 Lipids and lipid-like molecules 0.578 Lipids and lipid-like molecules 0.578 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 252.196 543 9.046 731128275715208551 731117777137322110 5605 +1 C10H8FNO4 [M + K]+ C10H8FKNO4+ Alkaloids 0.656 Anthranilic acid alkaloids 0.345 Simple coumarins 0.068 Benzenoids 0.978 Phenol ethers 0.512 Phenol ethers 0.512 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl fluorides; Fluorobenzenes; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 264.008 543 9.047 731128341800662962 731117777175070850 5606 +1 C17H23NO2 [M + H]+ C17H24NO2+ Alkaloids 0.400 Lysine alkaloids 0.165 Piperidine alkaloids 0.467 Benzenoids 0.971 Phenols 0.742 1-hydroxy-2-unsubstituted benzenoids 0.669 1-hydroxy-2-unsubstituted benzenoids 0.669 Organic compounds; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 274.181 543 9.047 731128210275677071 731117777217013894 5607 +1 C23H24O8 [M + H]+ C23H25O8+ Shikimates and Phenylpropanoids 0.993 Lignans 0.997 Arylnaphthalene and aryltetralin lignans 0.741 Lignans, neolignans and related compounds 0.780 Lignans, neolignans and related compounds 0.780 Organic compounds; Organoheterocyclic compounds; Lactones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Benzodioxoles; Organooxygen compounds; Carboxylic acid esters; Lignans, neolignans and related compounds; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 429.155 543 9.048 731128304232281727 731117777254762634 5608 +1 C29H30O7 [M + H]+ C29H31O7+ Shikimates and Phenylpropanoids 0.996 Stilbenoids 0.830 Oligomeric stibenes 0.545 Benzenoids 1.000 Phenols 0.978 Benzenediols 0.966 Catechols 0.916 Catechols 0.916 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Catechols; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzenediols; Benzene and substituted derivatives; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 491.207 543 9.051 731128355759306778 731117777300899982 5609 +1 C21H22O5 [M + H]+ C21H23O5+ Shikimates and Phenylpropanoids 0.999 Diarylheptanoids 0.987 Linear diarylheptanoids 0.678 Benzenoids 0.999 Benzene and substituted derivatives 0.870 Methoxybenzenes 0.896 Dimethoxybenzenes 0.666 Dimethoxybenzenes 0.666 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 355.155 543 9.051 731128384767113426 731117777338648722 5610 +1 C19H21NO3 [M + H]+ C19H22NO3+ Amino acids and Peptides 0.747 Phenylpropanoids (C6-C3) 0.972 Cinnamic acid amides 0.990 Phenylpropanoids and polyketides 0.957 Cinnamic acids and derivatives 0.968 Cinnamic acid amides 0.948 Cinnamic acid amides 0.948 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 312.160 543 9.054 731128173873312443 731117777376397462 5611 +1 C17H21NO4 [M + H]+ C17H22NO4+ Alkaloids 0.898 Lysine alkaloids 0.876 Piperidine alkaloids 0.956 Phenylpropanoids and polyketides 0.724 Cinnamic acids and derivatives 0.746 Cinnamic acids and derivatives 0.746 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 304.155 543 9.055 731128186603025178 731117777414146202 5612 +3 C23H30FN5O4 [M + Na]+ C23H30FN5NaO4+ Alkaloids 0.828 Nicotinic acid alkaloids 0.062 Pyridine alkaloids 0.062 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.768 Diarylethers 0.519 Diarylethers 0.519 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Pyridines and derivatives; Lactams; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Pyrimidones; Organooxygen compounds; Carboxylic acid amides; Aryl fluorides; Carboxylic acid derivatives; Diazines; Organofluorides; Pyridopyrimidines; Amines; Tertiary amines; Diarylethers; Aryl halides; Vinylogous amides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Methylpyridines; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 482.218 543 9.055 731128199173354323 731117777456089246 5613 +1 C20H25NO6 [M + H]+ C20H26NO6+ Alkaloids 0.882 Tyrosine alkaloids 0.464 Isoquinoline alkaloids 0.031 Benzenoids 0.998 Benzene and substituted derivatives 0.984 Methoxybenzenes 0.976 Dimethoxybenzenes 0.854 Dimethoxybenzenes 0.854 Organic compounds; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Benzamides; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 376.176 544 9.059 731128698568163865 731117777493837986 5614 +1 C18H14O4 [M + H]+ C18H15O4+ Shikimates and Phenylpropanoids 0.943 Lignans 0.263 Pulvinones 0.122 Benzenoids 0.994 Phenols 0.868 1-hydroxy-2-unsubstituted benzenoids 0.855 1-hydroxy-2-unsubstituted benzenoids 0.855 Organic compounds; Organoheterocyclic compounds; Phenols; Organooxygen compounds; Benzene and substituted derivatives; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 295.097 544 9.061 731128188574348069 731117777535781030 5615 +1 C20H23NO5 [M + H]+ C20H24NO5+ Shikimates and Phenylpropanoids 0.551 Coumarins 0.581 Isocoumarins 0.159 Phenylpropanoids and polyketides 0.636 Coumarins and derivatives 0.629 Coumarins and derivatives 0.629 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Benzopyrans; Alkyl aryl ethers; Coumarins and derivatives; Piperidines; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Pyranones and derivatives; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; 1-benzopyrans; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 358.165 544 9.067 731128207025091447 731117777573529770 5616 +1 C19H26N2O5 [M + H]+ C19H27N2O5+ Amino acids and Peptides 0.270 Ornithine alkaloids 0.242 Pyrrolidine alkaloids 0.094 Organic acids and derivatives 0.986 Carboxylic acids and derivatives 0.966 Amino acids, peptides, and analogues 0.731 Amino acids and derivatives 0.727 Amino acids and derivatives 0.727 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 363.192 544 9.068 731128193976611632 731117777615472814 5617 +1 C17H21NO5 [M + H]+ C17H22NO5+ Amino acids and Peptides 0.568 Phenylpropanoids (C6-C3) 0.898 Cinnamic acid amides 0.671 Phenylpropanoids and polyketides 0.979 Cinnamic acids and derivatives 0.968 Cinnamic acids and derivatives 0.968 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid imides; N-substituted carboxylic acid imides; Tertiary carboxylic acid amides; Carbonyl compounds; Hydropyridines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dicarboximides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 320.150 544 9.069 731128699486716452 731117777695164598 5619 +1 C17H21NO5 [M + Na]+ C17H21NNaO5+ Alkaloids 0.895 Tyrosine alkaloids 0.600 Isoquinoline alkaloids 0.113 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.734 Alkyl aryl ethers 0.702 Alkyl aryl ethers 0.702 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 342.132 544 9.069 731128213106832283 731117777737107642 5620 +1 C31H36N2O10 [M + H]+ C31H37N2O10+ Amino acids and Peptides 0.475 Macrolides 0.176 Depsides and depsidones 0.071 Organic acids and derivatives 0.993 Carboxylic acids and derivatives 0.980 Amino acids, peptides, and analogues 0.411 Amino acids and derivatives 0.412 Alpha amino acids and derivatives 0.502 Organic compounds; Organoheterocyclic compounds; Alpha amino acids and derivatives; Alkyl aryl ethers; Phenols; Anisoles; Lactams; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Pyrrolidine-2-ones; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 597.245 544 9.070 731128225698132947 731117777774856382 5621 +1 C21H20O5 [M + H]+ C21H21O5+ Shikimates and Phenylpropanoids 0.998 Lignans 0.998 Furofuranoid lignans 0.927 Lignans, neolignans and related compounds 0.965 Furanoid lignans 0.945 Furofuran lignans 0.827 Furofuran lignans 0.827 Organic compounds; Organoheterocyclic compounds; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Acetals; Furofurans; Furofuran lignans; Benzenoids; Tetrahydrofurans; Furanoid lignans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 353.139 544 9.071 731128216973980582 731117777854548166 5623 +2 C17H23N3O5 [M + Na]+ C17H23N3NaO5+ Alkaloids 0.829 Lysine alkaloids 0.141 Piperidine alkaloids 0.101 Organoheterocyclic compounds 0.974 Benzodioxoles 0.848 Benzodioxoles 0.848 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 372.153 544 9.071 731128234267096078 731117777812605122 5622 +1 C30H34N2O9 [M + H]+ C30H35N2O9+ Amino acids and Peptides 0.484 Aromatic polyketides 0.081 Depsides and depsidones 0.229 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.998 Amino acids, peptides, and analogues 0.703 Amino acids and derivatives 0.703 Alpha amino acids and derivatives 0.756 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Phenols; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Anilides; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 567.235 544 9.071 731128469961816917 731117777892296906 5624 +1 C23H30O5 [M + H3N + H]+ C23H34NO5+ Shikimates and Phenylpropanoids 0.998 Lignans 0.997 Dibenzylbutane lignans 0.833 Lignans, neolignans and related compounds 0.769 Dibenzylbutane lignans 0.715 Dibenzylbutane lignans 0.715 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Phenylpropanes; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 404.244 544 9.072 731128225945596893 731117777934239950 5625 +1 C14H20O5 [M + H]+ C14H21O5+ Shikimates and Phenylpropanoids 0.865 Phenylpropanoids (C6-C3) 0.425 Cinnamic acids and derivatives 0.264 Benzenoids 0.998 Phenol ethers 0.998 Anisoles 0.995 Anisoles 0.995 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 269.139 544 9.073 731128232731980801 731117778013931734 5627 +1 C20H18O5 [M + H]+ C20H19O5+ Shikimates and Phenylpropanoids 0.997 Lignans 0.970 Furofuranoid lignans 0.367 Lignans, neolignans and related compounds 0.794 Lignans, neolignans and related compounds 0.794 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 339.123 544 9.074 731128263576892562 731117778051680474 5628 +1 C12H12O4 [M + H]+ C12H13O4+ Shikimates and Phenylpropanoids 0.920 Coumarins 0.594 Cinnamic acids and derivatives 0.243 Organoheterocyclic compounds 0.728 Benzopyrans 0.528 Benzopyrans 0.528 Organic compounds; Organoheterocyclic compounds; Styrenes; Lactones; Benzopyrans; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 221.081 544 9.074 731128267704087755 731117778093623518 5629 +1 C21H26O5 [M + H3N + H]+ C21H30NO5+ Shikimates and Phenylpropanoids 0.999 Lignans 0.996 Furanoid lignans 0.921 Lignans, neolignans and related compounds 0.909 Furanoid lignans 0.640 Tetrahydrofuran lignans 0.607 7,7'-epoxylignans 0.676 7,7'-epoxylignans 0.676 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Phenylpropanes; 7,7'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 376.213 544 9.075 731128208958665613 731117778177509606 5631 +1 C21H26O5 [M + H]+ C21H27O5+ Shikimates and Phenylpropanoids 0.998 Lignans 0.995 Furanoid lignans 0.873 Lignans, neolignans and related compounds 0.893 Furanoid lignans 0.591 Tetrahydrofuran lignans 0.584 7,7'-epoxylignans 0.648 7,7'-epoxylignans 0.648 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Phenylpropanes; 7,7'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 359.186 544 9.075 731128246950671384 731117778139760866 5630 +1 C32H38N2O7 [M + H]+ C32H39N2O7+ Shikimates and Phenylpropanoids 0.467 Tyrosine alkaloids 0.234 Isoquinoline alkaloids 0.164 Organic acids and derivatives 0.950 Carboxylic acids and derivatives 0.893 Amino acids, peptides, and analogues 0.754 Amino acids and derivatives 0.752 Amino acids and derivatives 0.752 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Benzopyrans; Alkyl aryl ethers; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; 1-benzopyrans; N-alkylpyrrolidines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 563.276 544 9.075 731128269612496125 731117778219452650 5632 +1 C17H21NO3 [M + H]+ C17H22NO3+ Alkaloids 0.993 Lysine alkaloids 0.993 Piperidine alkaloids 0.995 Organoheterocyclic compounds 0.998 Piperidines 0.991 N-acylpiperidines 0.992 N-acylpiperidines 0.992 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 288.160 545 9.075 731128251702817849 731117778261395694 5633 +1 C32H38N2O7 [M + Na]+ C32H38N2NaO7+ Alkaloids 0.690 Tyrosine alkaloids 0.516 Isoquinoline alkaloids 0.050 Organic acids and derivatives 0.983 Carboxylic acids and derivatives 0.975 Amino acids, peptides, and analogues 0.557 Amino acids and derivatives 0.558 Amino acids and derivatives 0.558 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Benzamides; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 585.258 545 9.077 731128220182623153 731117778299144434 5634 +1 C15H19NO3 [M + H]+ C15H20NO3+ Alkaloids 0.999 Lysine alkaloids 0.998 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 262.144 545 9.077 731128252113859663 731117778374641914 5636 +1 C20H20O5 [M + H]+ C20H21O5+ Shikimates and Phenylpropanoids 0.994 Lignans 0.821 Neolignans 0.468 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.944 Alkyl aryl ethers 0.836 Alkyl aryl ethers 0.836 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzene and substituted derivatives; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 341.139 545 9.077 731128262536705148 731117778336893174 5635 +1 C31H34N2O8 [M + H]+ C31H35N2O8+ Alkaloids 0.222 Coumarins 0.054 Isoquinoline alkaloids 0.044 Organoheterocyclic compounds 0.994 Benzopyrans 0.720 1-benzopyrans 0.773 1-benzopyrans 0.773 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzofurans; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 563.240 545 9.081 731128281654343056 731117778601134342 5639 +1 C31H36N2O7 [M + Na]+ C31H36N2NaO7+ Alkaloids 0.360 Tyrosine alkaloids 0.108 Isoquinoline alkaloids 0.035 Benzenoids 0.968 Phenol ethers 0.708 Anisoles 0.641 Anisoles 0.641 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 571.242 545 9.081 731128271470572839 731117778647271690 5640 +2 C28H28O5 [M + Na]+ C28H28NaO5+ Shikimates and Phenylpropanoids 0.991 Flavonoids 0.950 Chalcones 0.936 Phenylpropanoids and polyketides 0.980 Linear 1,3-diarylpropanoids 0.640 Linear 1,3-diarylpropanoids 0.640 Organic compounds; Styrenes; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Acryloyl compounds; Organooxygen compounds; Cinnamic acids and derivatives; Enones; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Alpha,beta-unsaturated carbonyl compounds; Linear 1,3-diarylpropanoids; Aryl ketones; Alpha,beta-unsaturated ketones; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 467.182 545 9.081 731128271067919625 731117778685020430 5641 +1 C21H22O6 [M + H]+ C21H23O6+ Shikimates and Phenylpropanoids 0.998 Lignans 0.999 Furofuranoid lignans 0.851 Lignans, neolignans and related compounds 0.951 Furanoid lignans 0.968 Tetrahydrofuran lignans 0.558 Tetrahydrofuran lignans 0.558 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Acetals; Furofurans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 371.149 545 9.082 731128247592399907 731117778731157778 5642 +2 C23H25FN2O6 [M + K]+ C23H25FKN2O6+ Alkaloids 0.743 Anthranilic acid alkaloids 0.633 Acridone alkaloids 0.876 Organoheterocyclic compounds 0.978 Quinolines and derivatives 0.775 Quinolones and derivatives 0.787 Hydroquinolones 0.775 Hydroquinolones 0.775 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Quinolones and derivatives; Pyridines and derivatives; Oxazinanes; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Morpholines; Carboxylic acid amides; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Quinolines and derivatives; Pyridinecarboxylic acids and derivatives; Organofluorides; Hydroquinolines; Hydroquinolones; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Vinylogous amides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 483.135 545 9.084 731128268786218215 731117778773100822 5643 +1 C22H26O6 [M + Na]+ C22H26NaO6+ Shikimates and Phenylpropanoids 0.996 Lignans 0.931 Dibenzylbutane lignans 0.172 Lignans, neolignans and related compounds 0.592 Lignans, neolignans and related compounds 0.592 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 409.163 545 9.085 731128278252762490 731117778815043866 5644 +1 C18H16O4 [M + H]+ C18H17O4+ Shikimates and Phenylpropanoids 0.991 Lignans 0.519 Pterocarpan 0.670 Organoheterocyclic compounds 0.803 Benzopyrans 0.525 Benzopyrans 0.525 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Phenols; Catechols; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzenediols; Benzene and substituted derivatives; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 297.113 545 9.086 731128250784265262 731117778856986910 5645 +1 C22H26O6 [M + H]+ C22H27O6+ Shikimates and Phenylpropanoids 0.993 Lignans 0.903 Furanoid lignans 0.228 Benzenoids 0.990 Phenol ethers 0.897 Anisoles 0.907 Anisoles 0.907 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 387.181 545 9.087 731128258396927089 731117778903124258 5646 +1 C18H13NO5 [M + H]+ C18H14NO5+ Alkaloids 1.000 Tyrosine alkaloids 0.988 Aporphine alkaloids 0.797 Alkaloids and derivatives 0.674 Aristolactams 0.916 Aristolactams 0.916 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Phenanthrenes and derivatives; Alkyl aryl ethers; Anisoles; Lactams; Indoles and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Isoindoles and derivatives; Isoindolones; Phenol ethers; Benzenoids; Isoindolines; Aristolactams; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 324.087 545 9.088 731128284036707768 731117778945067302 5647 +1 C23H26O9 [M + H]+ C23H27O9+ Shikimates and Phenylpropanoids 0.996 Lignans 0.999 Arylnaphthalene and aryltetralin lignans 0.704 Lignans, neolignans and related compounds 0.889 Furanoid lignans 0.628 Furanoid lignans 0.628 Organic compounds; Organoheterocyclic compounds; Lactones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Benzodioxoles; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Gamma butyrolactones; Lignans, neolignans and related compounds; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 447.166 545 9.088 731128307969406615 731117778987010346 5648 +1 C19H21O6 [M + H]+ C19H22O6+ Shikimates and Phenylpropanoids 0.987 Flavonoids 0.796 Chalcones 0.809 Phenylpropanoids and polyketides 0.945 Linear 1,3-diarylpropanoids 0.847 Linear 1,3-diarylpropanoids 0.847 Organic compounds; Styrenes; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Acryloyl compounds; Benzoyl derivatives; Organooxygen compounds; Cinnamic acids and derivatives; Enones; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Alpha,beta-unsaturated carbonyl compounds; Linear 1,3-diarylpropanoids; Aryl ketones; Alpha,beta-unsaturated ketones; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 346.142 545 9.089 731128323706435326 731117779024759086 5649 +1 C17H14O7 [M + H]+ C17H15O7+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.998 Flavonols 0.957 Phenylpropanoids and polyketides 0.997 Flavonoids 0.992 O-methylated flavonoids 0.986 3-O-methylated flavonoids 0.605 3-O-methylated flavonoids 0.605 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Phenols; Anisoles; Chromones; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonols; Flavones; Benzene and substituted derivatives; Phenol ethers; Benzenoids; O-methylated flavonoids; 3-O-methylated flavonoids; 7-O-methylated flavonoids; 3-hydroxyflavonoids; 3'-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Phenoxy compounds; 3-methoxychromones; Chemical entities 331.082 545 9.089 731128256056505446 731117779062507826 5650 +1 C25H29NO6 [M + H]+ C25H30NO6+ Shikimates and Phenylpropanoids 0.415 Flavonoids 0.216 Chalcones 0.481 Phenylpropanoids and polyketides 0.711 Cinnamic acids and derivatives 0.679 Cinnamic acids and derivatives 0.679 Organic compounds; Styrenes; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aryl ketones; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 440.208 545 9.089 731128263170045063 731117779104450870 5651 +1 C11H12O4 [M + H]+ C11H13O4+ Polyketides 0.494 Phenylpropanoids (C6-C3) 0.503 Cinnamic acids and derivatives 0.273 Benzenoids 0.917 Phenol ethers 0.815 Anisoles 0.800 Anisoles 0.800 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 209.081 545 9.091 731128302332261970 731117779142199610 5652 +1 C19H26N2O6 [M + H]+ C19H27N2O6+ Amino acids and Peptides 0.411 Small peptides 0.145 Dipeptides 0.063 Organic acids and derivatives 0.891 Carboxylic acids and derivatives 0.817 Amino acids, peptides, and analogues 0.550 Amino acids and derivatives 0.547 Amino acids and derivatives 0.547 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 379.187 545 9.091 731128310758618809 731117779217697086 5653 +1 C14H16O4 [M + H]+ C14H17O4+ Polyketides 0.448 Coumarins 0.413 Phthalide derivatives 0.320 Benzenoids 0.811 Benzenoids 0.811 Organic compounds; Organoheterocyclic compounds; Ketones; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 249.112 546 9.092 731128271420241171 731117779255445826 5655 +1 C17H19NO6 [M + Na]+ C17H19NNaO6+ Polyketides 0.366 Chromanes 0.322 Simple coumarins 0.099 Benzenoids 0.805 Benzene and substituted derivatives 0.551 Benzene and substituted derivatives 0.551 Organic compounds; Organoheterocyclic compounds; Oxazinanes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Morpholines; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 356.111 546 9.093 731128266659706048 731117779297388870 5656 +1 C17H19NO6 [M + H3N + H]+ C17H23N2O6+ Alkaloids 0.132 Nucleosides 0.082 Pyrimidine nucleosides 0.110 Benzenoids 0.960 Phenol ethers 0.930 Anisoles 0.908 Anisoles 0.908 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Lactams; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carboxylic acid imides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dicarboximides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 351.156 546 9.094 731128267821528278 731117779335137610 5657 +1 C17H19NO6 [M + H]+ C17H20NO6+ Amino acids and Peptides 0.217 Phenylpropanoids (C6-C3) 0.130 Simple coumarins 0.025 Benzenoids 0.994 Benzene and substituted derivatives 0.923 Methoxybenzenes 0.935 Dimethoxybenzenes 0.573 Dimethoxybenzenes 0.573 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl ketones; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 334.129 546 9.094 731128269109179634 731117779377080654 5658 +1 C17H19NO6 [M + K]+ C17H19KNO6+ Amino acids and Peptides 0.686 Tyrosine alkaloids 0.186 Cinnamic acid amides 0.134 Benzenoids 0.972 Benzene and substituted derivatives 0.943 Benzoic acids and derivatives 0.771 Benzamides 0.501 Benzamides 0.501 Organic compounds; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Benzamides; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 372.085 546 9.095 731128274398197060 731117779414829394 5659 +1 C15H17NO5 [M + H]+ C15H18NO5+ Alkaloids 0.854 Lysine alkaloids 0.391 Piperidine alkaloids 0.240 Benzenoids 0.996 Phenol ethers 0.970 Anisoles 0.947 Anisoles 0.947 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 292.119 546 9.097 731128271457989917 731117779452578134 5660 +1 C15H19NO2 [M + H]+ C15H20NO2+ Alkaloids 0.929 Lysine alkaloids 0.889 Piperidine alkaloids 0.963 Phenylpropanoids and polyketides 0.515 Cinnamic acids and derivatives 0.758 Cinnamic acids and derivatives 0.758 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 246.149 546 9.098 731128312855770820 731117779490326874 5661 +1 C14H17NO [M + H]+ C14H18NO+ Amino acids and Peptides 0.588 Phenylpropanoids (C6-C3) 0.832 Cinnamic acid amides 0.735 Phenylpropanoids and polyketides 0.995 Cinnamic acids and derivatives 0.998 Cinnamic acids and derivatives 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 216.139 546 9.099 731128271655122228 731117779532269918 5662 +1 C21H20O6 [M + H]+ C21H21O6+ Shikimates and Phenylpropanoids 0.973 Lignans 0.562 Neolignans 0.158 Benzenoids 0.996 Phenols 0.746 Methoxyphenols 0.570 Methoxyphenols 0.570 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 369.134 546 9.100 731128378240776379 731117779570018658 5663 +1 C19H15NO4 [M + H]+ C19H16NO4+ Alkaloids 1.000 Tyrosine alkaloids 0.998 Isoquinoline alkaloids 0.682 Organoheterocyclic compounds 1.000 Quinolines and derivatives 0.698 Benzoquinolines 0.693 Benzoquinolines 0.693 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Pyridines and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; Quinolines and derivatives; Acetals; Benzoquinolines; Phenol ethers; Benzenoids; Isoquinolines and derivatives; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 322.108 546 9.102 731128275547436379 731117779607767398 5664 +1 C34H30N4O7 [M + K]+ C34H30KN4O7+ Alkaloids 0.274 Tryptophan alkaloids 0.165 Pyridine alkaloids 0.118 Benzenoids 0.986 Benzene and substituted derivatives 0.937 Benzoic acids and derivatives 0.620 Benzoic acids and derivatives 0.620 Organic compounds; Organoheterocyclic compounds; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 645.175 546 9.103 731128632746950420 731117779645516138 5665 +1 C32H36N2O6 [M + H]+ C32H37N2O6+ Alkaloids 0.455 Tyrosine alkaloids 0.458 Isoquinoline alkaloids 0.115 Organic acids and derivatives 0.981 Carboxylic acids and derivatives 0.956 Amino acids, peptides, and analogues 0.560 Amino acids and derivatives 0.561 Alpha amino acids and derivatives 0.581 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 545.264 546 9.103 731128386906208533 731117779687459182 5666 +1 C31H36N2O7 [M + H]+ C31H37N2O7+ Alkaloids 0.286 Tyrosine alkaloids 0.077 Isoquinoline alkaloids 0.087 Organoheterocyclic compounds 0.697 Benzodioxoles 0.688 Benzodioxoles 0.688 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 549.260 546 9.104 731128275476133199 731117779762956662 5668 +1 C7H9N2O5 [M + H]+ C7H10N2O5+ Alkaloids 0.524 Small peptides 0.296 Imidazole alkaloids 0.179 Organic acids and derivatives 0.916 Carboxylic acids and derivatives 0.819 Amino acids, peptides, and analogues 0.579 Amino acids and derivatives 0.577 Alpha amino acids and derivatives 0.610 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monocarboxylic acids and derivatives; Acetals; Carbonyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 202.058 546 9.105 731128276818310511 731117779800705402 5669 +1 C26H40O12 [M + Na]+ C26H40NaO12+ Polyketides 0.523 Macrolides 0.435 Secoiridoid monoterpenoids 0.124 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.958 Glycosyl compounds 0.844 O-glycosyl compounds 0.837 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 567.240 546 9.106 731128289782904295 731117779913951618 5672 +3 C13H14ClN5O4S [M + H]+ C13H15ClN5O4S+ Alkaloids 0.440 Pseudoalkaloids (transamidation) 0.077 Cyclamides 0.047 Organohalogen compounds 0.987 Aryl halides 0.339 Aryl chlorides 0.505 Aryl chlorides 0.505 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Triazoles; Ethers; Organic acids and derivatives; Organohalogen compounds; Organosulfonic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Aryl chlorides; Sulfonyls; Organochlorides; Acetals; Benzene and substituted derivatives; Benzenoids; Alkyl halides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 372.053 546 9.106 731128290772760059 731117779955894662 5673 +2 C18H13N3O4 [M + K]+ C18H13KN3O4+ Alkaloids 0.799 Anthranilic acid alkaloids 0.108 Benzodiazepine alkaloids 0.091 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.689 Alkyl aryl ethers 0.504 Alkyl aryl ethers 0.504 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 374.054 546 9.107 731128292991546898 731117780018809226 5674 +2 C12H17BN4O3 [M + H]+ C12H18BN4O3+ Amino acids and Peptides 0.188 Small peptides 0.383 Pinane monoterpenoids 0.164 Organoheterocyclic compounds 0.901 Heteroaromatic compounds 0.732 Heteroaromatic compounds 0.732 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Boronic acids; Organometallic compounds; Boronic acid derivatives; Organometalloid compounds; Organoboron compounds; Organic salts; Organic oxides; Organic metalloid salts; Organic metal salts; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Alkylboranes; Monoalkylboranes; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 276.150 546 9.107 731128641215250308 731117780056557966 5675 +1 C13H20N2O3 [M + Na]+ C13H20N2NaO3+ Alkaloids 0.702 Ornithine alkaloids 0.465 Polyamines 0.054 Organic acids and derivatives 0.989 Carboxylic acids and derivatives 0.979 Amino acids, peptides, and analogues 0.628 Amino acids and derivatives 0.625 Amino acids and derivatives 0.625 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Amines; N-acylpyrrolidines; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 275.137 546 9.107 731128281088112005 731117780098501010 5676 +2 C30H38N2O6 [M + Na]+ C30H38N2NaO6+ Alkaloids 0.628 Lysine alkaloids 0.063 Piperidine alkaloids 0.086 Organoheterocyclic compounds 0.972 Benzodioxoles 0.924 Benzodioxoles 0.924 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 545.261 547 9.109 731128303733159529 731117780140444054 5677 +2 C31H32F3N3O4 [M + H]+ C31H33F3N3O4+ Alkaloids 0.604 Anthranilic acid alkaloids 0.052 Acridone alkaloids 0.049 Organic acids and derivatives 0.973 Carboxylic acids and derivatives 0.947 Amino acids, peptides, and analogues 0.656 Amino acids and derivatives 0.657 Amino acids and derivatives 0.657 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyridines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Alkyl fluorides; Aryl fluorides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Aryl halides; Alkyl halides; Vinylogous amides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 568.242 547 9.109 731128337623136100 731117780178192794 5678 +1 C16H17NO3 [M + Na]+ C16H17NNaO3+ Alkaloids 0.924 Tyrosine alkaloids 0.122 Anthranillic acid derivatives 0.027 Benzenoids 0.997 Benzene and substituted derivatives 0.987 Benzoyl derivatives 0.665 Benzoyl derivatives 0.665 Organic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 294.111 547 9.110 731128295575238204 731117780362742186 5682 +1 C16H17NO3 [M + H]+ C16H18NO3+ Alkaloids 0.858 Lysine alkaloids 0.602 Piperidine alkaloids 0.652 Organoheterocyclic compounds 1.000 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 272.129 547 9.110 731128304953702027 731117780417268142 5683 +1 C16H18N2O5S [M + K]+ C16H18KN2O5S+ Alkaloids 0.497 Lysine alkaloids 0.068 Piperidine alkaloids 0.043 Benzenoids 0.999 Benzene and substituted derivatives 0.434 Benzenesulfonamides 0.691 Benzenesulfonamides 0.691 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Benzenesulfonamides; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organosulfonic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Sulfonyls; Organosulfonamides; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Benzenesulfonyl compounds; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 389.056 547 9.110 731128327577777940 731117780463405490 5684 +1 C28H37N5O5 [M + Na]+ C28H37N5NaO5+ Amino acids and Peptides 0.488 Oligopeptides 0.123 Cyclic peptides 0.077 Organic acids and derivatives 0.977 Carboxylic acids and derivatives 0.944 Amino acids, peptides, and analogues 0.842 Amino acids and derivatives 0.833 Alpha amino acids and derivatives 0.592 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 546.267 547 9.110 731128414269848063 731117780505348534 5685 +1 C26H31NO7 [M + H]+ C26H32NO7+ Alkaloids 0.345 Cyclic polyketides 0.227 Cytochalasan alkaloids 0.069 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.772 Alkyl aryl ethers 0.603 Alkyl aryl ethers 0.603 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 470.218 547 9.111 731128283072017830 731117780589234622 5687 +1 C12H8O3 [M + H]+ C12H9O3+ Shikimates and Phenylpropanoids 0.801 Styrylpyrones 0.428 Kavalactones and derivatives 0.432 Organoheterocyclic compounds 0.995 Benzodioxoles 0.981 Benzodioxoles 0.981 Organic compounds; Organoheterocyclic compounds; Aldehydes; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 201.055 547 9.111 731128293352257052 731117780631177666 5688 +1 C16H19NO3 [M + H]+ C16H20NO3+ Alkaloids 0.771 Lysine alkaloids 0.839 Piperidine alkaloids 0.916 Organoheterocyclic compounds 0.999 Benzodioxoles 0.994 Benzodioxoles 0.994 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 274.144 547 9.111 731128283957015985 731117780673120710 5689 +1 C13H20FNO4 [M + Na]+ C13H20FNNaO4+ Alkaloids 0.731 Tryptophan alkaloids 0.193 Pyrrolidine alkaloids 0.172 Organic acids and derivatives 0.992 Carboxylic acids and derivatives 0.986 Amino acids, peptides, and analogues 0.580 Amino acids and derivatives 0.581 Alpha amino acids and derivatives 0.538 Organic compounds; Amino acids, peptides, and analogues; Halobenzenes; Alpha amino acids and derivatives; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Aryl fluorides; Fluorobenzenes; Monocarboxylic acids and derivatives; Carboxylic acids; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 296.126 547 9.111 731128294539245095 731117780748618186 5690 +1 C26H31NO7 [M + Na]+ C26H31NNaO7+ Shikimates and Phenylpropanoids 0.572 Tyrosine alkaloids 0.578 Chalcones 0.174 Benzenoids 0.997 Benzene and substituted derivatives 0.906 Methoxybenzenes 0.866 Dimethoxybenzenes 0.601 Dimethoxybenzenes 0.601 Organic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 492.200 547 9.115 731128339682539397 731117780824115662 5692 +1 C32H36N2O7 [M + H]+ C32H37N2O7+ Shikimates and Phenylpropanoids 0.299 Coumarins 0.068 Isoquinoline alkaloids 0.072 Organoheterocyclic compounds 0.987 Benzopyrans 0.486 1-benzopyrans 0.553 1-benzopyrans 0.553 Organic compounds; Organoheterocyclic compounds; Pyrroles; Ketones; Alkyl aryl ethers; Anisoles; Lactams; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 561.260 547 9.123 731128339770619792 731117780861864402 5694 +1 C16H17NO4 [M + Na]+ C16H17NNaO4+ Amino acids and Peptides 0.924 Phenylpropanoids (C6-C3) 0.924 Cinnamic acid amides 0.860 Phenylpropanoids and polyketides 0.774 Cinnamic acids and derivatives 0.836 Cinnamic acids and derivatives 0.836 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; N-acylpyrrolidines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 310.106 547 9.124 731128341699999655 731117780903807446 5695 +1 C16H17NO4 [M + H]+ C16H18NO4+ Amino acids and Peptides 0.954 Small peptides 0.146 Dipeptides 0.150 Benzenoids 0.997 Phenol ethers 0.747 Anisoles 0.565 Anisoles 0.565 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Lactams; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 288.124 547 9.125 731128291066361350 731117780983499230 5697 +1 C18H24N2O4 [M + H]+ C18H25N2O4+ Amino acids and Peptides 0.931 Small peptides 0.172 Dipeptides 0.089 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.989 Amino acids, peptides, and analogues 0.751 Amino acids and derivatives 0.747 Amino acids and derivatives 0.747 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 333.182 548 9.126 731128303204677213 731117781021247970 5698 +1 C18H23NO2 [M + H]+ C18H24NO2+ Alkaloids 0.988 Anthranilic acid alkaloids 0.492 Quinoline alkaloids 0.358 Organoheterocyclic compounds 0.952 Quinolines and derivatives 0.445 Quinolones and derivatives 0.596 Hydroquinolones 0.553 Hydroquinolones 0.553 Organic compounds; Organoheterocyclic compounds; Quinolones and derivatives; Pyridines and derivatives; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Pyridinones; Hydroquinolones; Hydropyridines; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 286.181 548 9.127 731128328315975465 731117781058996710 5699 +2 C32H36N2O7 [M + Na]+ C32H36N2NaO7+ Amino acids and Peptides 0.395 Tyrosine alkaloids 0.289 Isoquinoline alkaloids 0.050 Benzenoids 0.991 Phenol ethers 0.808 Anisoles 0.712 Anisoles 0.712 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 583.242 548 9.129 731128298670634568 731117781100939754 5700 +3 C17H15N5 [M + K]+ C17H15KN5+ Alkaloids 0.737 Anthranilic acid alkaloids 0.055 Purine alkaloids 0.023 Benzenoids 0.995 Benzene and substituted derivatives 0.969 Benzene and substituted derivatives 0.969 Organic compounds; Organoheterocyclic compounds; Triazoles; Organonitrogen compounds; Azoles; Diazines; Benzene and substituted derivatives; Benzenoids; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic nitrogen compounds; Chemical entities 328.095 548 9.129 731128303829628532 731117781138688494 5701 +1 C22H30O9 [M + C2H3N + H]+ C24H34NO9+ Terpenoids 0.652 Triterpenoids 0.403 Quassinoids 0.544 Lipids and lipid-like molecules 0.611 Prenol lipids 0.520 Terpene lactones 0.590 Terpene lactones 0.590 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Terpene lactones; Cyclic alcohols and derivatives; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 480.224 548 9.130 731128394359486808 731117781176437234 5702 +1 C22H28O6 [M + H3N + H]+ C22H32NO6+ Shikimates and Phenylpropanoids 0.997 Lignans 0.991 Neolignans 0.872 Lignans, neolignans and related compounds 0.704 Lignans, neolignans and related compounds 0.704 Organic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Phenylpropanes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 406.223 548 9.131 731128321043052251 731117781218380278 5703 +1 C25H37NO8 [M + H]+ C25H38NO8+ Shikimates and Phenylpropanoids 0.539 Lignans 0.671 Isoquinoline alkaloids 0.217 Benzenoids 0.970 Phenol ethers 0.942 Anisoles 0.924 Anisoles 0.924 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 480.260 548 9.131 731128334552905548 731117781260323322 5704 +2 C20H16N2O6S [M + Na]+ C20H16N2NaO6S+ Amino acids and Peptides 0.253 Coumarins 0.079 Simple coumarins 0.351 Benzenoids 0.976 Benzene and substituted derivatives 0.597 Benzene and substituted derivatives 0.597 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 435.061 548 9.131 731128348729653215 731117781302266366 5705 +1 C24H35NO6 [M + H]+ C24H36NO6+ Alkaloids 0.801 Tyrosine alkaloids 0.764 Isoquinoline alkaloids 0.435 Benzenoids 0.974 Phenol ethers 0.942 Anisoles 0.886 Anisoles 0.886 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 434.255 548 9.132 731128308166538914 731117781340015106 5706 +1 C11H8O4 [M + H]+ C11H9O4+ Shikimates and Phenylpropanoids 0.835 Coumarins 0.792 Simple coumarins 0.647 Phenylpropanoids and polyketides 0.612 Coumarins and derivatives 0.535 Coumarins and derivatives 0.535 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Coumarins and derivatives; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Pyranones and derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 205.050 548 9.133 731128310557292205 731117781386152454 5707 +1 C22H26O7 [M + H]+ C22H27O7+ Polyketides 0.755 Aromatic polyketides 0.682 Depsides and depsidones 0.705 Benzenoids 0.991 Phenol ethers 0.828 Anisoles 0.828 Anisoles 0.828 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 403.176 548 9.133 731128403037501867 731117781465844238 5709 +1 C22H28O6 [M + H]+ C22H29O6+ Shikimates and Phenylpropanoids 0.998 Lignans 0.997 Neolignans 0.871 Lignans, neolignans and related compounds 0.783 Lignans, neolignans and related compounds 0.783 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Phenylpropanes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 389.197 548 9.133 731128328261449503 731117781503592978 5710 +1 C18H15N3O5 [M + K]+ C18H15KN3O5+ Alkaloids 0.472 Coumarins 0.471 Simple coumarins 0.422 Organoheterocyclic compounds 0.987 Benzodioxoles 0.745 Benzodioxoles 0.745 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Acetals; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 392.064 548 9.133 731128371064322192 731117781541341718 5711 +1 C12H23N2O4S [M + H]+ C12H24N2O4S+ Amino acids and Peptides 0.588 Lysine alkaloids 0.212 Piperidine alkaloids 0.321 Organoheterocyclic compounds 0.881 Piperidines 0.816 Piperidinecarboxylic acids and derivatives 0.504 Piperidinecarboxylic acids and derivatives 0.504 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Piperidinecarboxylic acids and derivatives; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 292.145 548 9.133 731128373979363494 731117781583284762 5712 +1 C23H30O8 [M + Na]+ C23H30NaO8+ Shikimates and Phenylpropanoids 0.595 Lignans 0.886 Depsides and depsidones 0.317 Lignans, neolignans and related compounds 0.689 Lignans, neolignans and related compounds 0.689 Organic compounds; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Lignans, neolignans and related compounds; Secondary alcohols; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 457.184 548 9.134 731128336356456280 731117781621033502 5713 +1 C13H19F3N2O2 [M + H]+ C13H20F3N2O2+ Alkaloids 0.782 Lysine alkaloids 0.070 Piperidine alkaloids 0.027 Organoheterocyclic compounds 0.927 Piperidines 0.846 N-acylpiperidines 0.612 N-acylpiperidines 0.612 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Alkyl fluorides; Carboxylic acid derivatives; Organofluorides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Alkyl halides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 293.147 548 9.134 731128333814708032 731117781662976546 5714 +1 C16H19NO4 [M + Na]+ C16H19NNaO4+ Alkaloids 0.968 Tyrosine alkaloids 0.477 Piperidine alkaloids 0.164 Benzenoids 0.967 Phenol ethers 0.616 Anisoles 0.580 Anisoles 0.580 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 312.121 548 9.135 731128338214532975 731117781746862634 5716 +1 C16H19NO4 [M + H]+ C16H20NO4+ Alkaloids 0.964 Lysine alkaloids 0.983 Piperidine alkaloids 0.969 Organoheterocyclic compounds 0.999 Piperidines 0.979 N-acylpiperidines 0.947 N-acylpiperidines 0.947 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 290.139 548 9.135 731128339036616570 731117781830748722 5718 +1 C31H34N2O6 [M + Na]+ C31H34N2NaO6+ Alkaloids 0.708 Pseudoalkaloids (transamidation) 0.299 Cytochalasan alkaloids 0.245 Benzenoids 0.902 Benzene and substituted derivatives 0.707 Benzoic acids and derivatives 0.524 Benzoic acids and derivatives 0.524 Organic compounds; Organoheterocyclic compounds; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 553.232 548 9.136 731128385211709661 731117781868497462 5719 +1 C31H34N2O6 [M + H]+ C31H35N2O6+ Alkaloids 0.700 Lysine alkaloids 0.689 Piperidine alkaloids 0.806 Organoheterocyclic compounds 0.998 Benzodioxoles 0.989 Benzodioxoles 0.989 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 531.250 548 9.136 731128385698248947 731117781943994938 5720 +1 C23H30O8 [M + H]+ C23H31O8+ Shikimates and Phenylpropanoids 0.928 Lignans 0.971 Dibenzocyclooctadienes lignans 0.641 Lignans, neolignans and related compounds 0.835 Lignans, neolignans and related compounds 0.835 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Phenol ethers; Benzenoids; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 435.202 548 9.137 731128463414508301 731117781985937982 5722 +2 C17H13N3O4 [M + K]+ C17H13KN3O4+ Alkaloids 0.402 Anthranilic acid alkaloids 0.242 Benzodiazepine alkaloids 0.081 Benzenoids 0.995 Benzene and substituted derivatives 0.844 Benzoic acids and derivatives 0.657 Benzoic acids 0.752 Benzoic acids 0.752 Organic compounds; Organoheterocyclic compounds; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Monocarboxylic acids and derivatives; Carboxylic acids; Benzene and substituted derivatives; Benzenoids; Benzoic acids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 362.054 548 9.137 731128397131921793 731117782061435462 5724 +1 C20H22O5 [M + H]+ C20H23O5+ Shikimates and Phenylpropanoids 0.998 Diarylheptanoids 0.751 Linear diarylheptanoids 0.414 Benzenoids 0.998 Phenols 0.873 Methoxyphenols 0.743 Methoxyphenols 0.743 Organic compounds; Ketones; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 343.154 548 9.138 731128399979854228 731117782136932938 5725 +2 C21H38N2O14 [M + H]+ C21H39N2O14+ Carbohydrates 0.950 Aminosugars and aminoglycosides 0.866 Aminosugars 0.552 Organic acids and derivatives 0.982 Carboxylic acids and derivatives 0.963 Amino acids, peptides, and analogues 0.573 Amino acids and derivatives 0.574 Amino acids 0.531 Organic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Carboxylic acids; Monosaccharides; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Polyols; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 543.238 548 9.139 731128345948829641 731117782174681678 5727 +1 C33H34O7 [M - H2O + Na]+ C33H32NaO6+ Shikimates and Phenylpropanoids 0.488 Isoflavonoids 0.213 Isoflavones 0.277 Organoheterocyclic compounds 0.714 Benzopyrans 0.595 1-benzopyrans 0.666 1-benzopyrans 0.666 Organic compounds; Organoheterocyclic compounds; Ketones; Benzopyrans; Alkyl aryl ethers; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; 1-benzopyrans; Aryl ketones; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 547.210 548 9.139 731128424369732160 731117782212430418 5728 +1 C32H37Cl2N3O4 [M + K]+ C32H37Cl2KN3O4+ Alkaloids 0.700 Tryptophan alkaloids 0.510 Hapalindole alkaloids 0.046 Benzenoids 0.978 Phenol ethers 0.717 Phenol ethers 0.717 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl chlorides; Carboxylic acid derivatives; Chlorobenzenes; Organochlorides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 636.177 548 9.139 731128841665234608 731117782250179158 5729 +1 C20H22O5 [M + Na]+ C20H22NaO5+ Shikimates and Phenylpropanoids 0.896 Flavonoids 0.425 Chalcones 0.621 Phenylpropanoids and polyketides 0.747 Linear 1,3-diarylpropanoids 0.478 Chalcones and dihydrochalcones 0.565 Chalcones and dihydrochalcones 0.565 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Phenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Chalcones and dihydrochalcones; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl ketones; Vinylogous acids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 365.136 548 9.140 731128346548615123 731117782325676638 5731 +1 C29H35N3O6 [M + H]+ C29H36N3O6+ Amino acids and Peptides 0.451 Lysine alkaloids 0.634 Piperidine alkaloids 0.844 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.997 Amino acids, peptides, and analogues 0.896 Amino acids and derivatives 0.890 N-acyl-alpha amino acids and derivatives 0.550 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Styrenes; Alpha amino acids and derivatives; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Acetals; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 522.258 548 9.141 731128367851485306 731117782367619682 5732 +1 C22H29NO5 [M + H]+ C22H30NO5+ Amino acids and Peptides 0.457 Tyrosine alkaloids 0.549 Cinnamic acid amides 0.427 Phenylpropanoids and polyketides 0.711 Cinnamic acids and derivatives 0.546 Cinnamic acids and derivatives 0.546 Organic compounds; Lipids and lipid-like molecules; Styrenes; Catechols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 388.212 549 9.143 731128844567693022 731117782489254510 5735 +1 C12H20N2O3 [M + Na]+ C12H20N2NaO3+ Alkaloids 0.970 Lysine alkaloids 0.968 Piperidine alkaloids 0.989 Organoheterocyclic compounds 1.000 Benzodioxoles 0.994 Benzodioxoles 0.994 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 263.137 549 9.144 731128427788089932 731117782527003250 5736 +1 C15H17NO3 [M + H]+ C15H18NO3+ Alkaloids 0.996 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Phenylpropanoids and polyketides 0.323 Cinnamic acids and derivatives 0.526 Cinnamic acids and derivatives 0.526 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 260.128 549 9.144 731128368610654341 731117782573140598 5737 +4 C18H14N2O4S [M + Na]+ C18H14N2NaO4S+ Amino acids and Peptides 0.600 Coumarins 0.375 Simple coumarins 0.142 Benzenoids 0.980 Benzene and substituted derivatives 0.660 Benzene and substituted derivatives 0.660 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 377.056 549 9.144 731128363686541395 731117782610889338 5738 +1 C15H15NO3 [M + H]+ C15H16NO3+ Amino acids and Peptides 0.554 Phenylpropanoids (C6-C3) 0.730 Cinnamic acid amides 0.874 Benzenoids 0.958 Benzene and substituted derivatives 0.401 Styrenes 0.571 Styrenes 0.571 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 258.113 549 9.145 731128350466095086 731117782648638078 5739 +1 C13H11NO2 [M + H]+ C13H12NO2+ Amino acids and Peptides 0.749 Phenylpropanoids (C6-C3) 0.994 Cinnamic acid amides 0.987 Phenylpropanoids and polyketides 0.968 Cinnamic acids and derivatives 0.967 Cinnamic acid amides 0.803 Cinnamic acid amides 0.803 Organic compounds; Styrenes; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 214.087 549 9.146 731128366144403547 731117782690581122 5740 +1 C15H17NO3 [M + Na]+ C15H17NNaO3+ Alkaloids 0.830 Tryptophan alkaloids 0.441 Simple indole alkaloids 0.328 Benzenoids 0.946 Benzene and substituted derivatives 0.790 Benzene and substituted derivatives 0.790 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 282.111 549 9.146 731128367369140338 731117782728329862 5741 +1 C12H14O3 [M + H]+ C12H15O3+ Shikimates and Phenylpropanoids 0.714 Phenylpropanoids (C6-C3) 0.945 Cinnamic acids and derivatives 0.821 Benzenoids 0.997 Benzene and substituted derivatives 0.934 Methoxybenzenes 0.949 Dimethoxybenzenes 0.575 Dimethoxybenzenes 0.575 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 207.102 549 9.148 731128352642938883 731117782770272906 5742 +1 C17H23NO2 [M + H]+ C17H24NO2+ Alkaloids 0.196 Lysine alkaloids 0.365 Piperidine alkaloids 0.657 Lipids and lipid-like molecules 0.448 Fatty Acyls 0.400 Fatty amides 0.461 N-acyl amines 0.524 N-acyl amines 0.524 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 274.180 549 9.149 731128355662837774 731117782808021646 5743 +1 C15H24O [M - H2O + H]+ C15H23+ Terpenoids 0.996 Sesquiterpenoids 0.964 Caryophyllane sesquiterpenoids 0.157 Lipids and lipid-like molecules 0.865 Prenol lipids 0.875 Sesquiterpenoids 0.705 Sesquiterpenoids 0.705 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 203.180 549 9.149 731128349354604521 731117782845770386 5744 +1 C14H15NO [M + H]+ C14H16NO+ Amino acids and Peptides 0.877 Phenylpropanoids (C6-C3) 0.995 Cinnamic acid amides 0.994 Phenylpropanoids and polyketides 0.992 Cinnamic acids and derivatives 0.993 Cinnamic acid amides 0.916 Cinnamic acid amides 0.916 Organic compounds; Organoheterocyclic compounds; Styrenes; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 214.123 549 9.153 731128350663227385 731117782887713430 5745 +1 C21H22O7 [M + H]+ C21H23O7+ Shikimates and Phenylpropanoids 0.996 Lignans 0.998 Furofuranoid lignans 0.736 Lignans, neolignans and related compounds 0.966 Furanoid lignans 0.950 Tetrahydrofuran lignans 0.517 9,9'-epoxylignans 0.661 Dibenzylbutyrolactone lignans 0.657 Organic compounds; Organoheterocyclic compounds; Lactones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Benzodioxoles; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Gamma butyrolactones; Lignans, neolignans and related compounds; Lignan lactones; Tetrahydrofuran lignans; Dibenzylbutyrolactone lignans; Acetals; Furofurans; Carbonyl compounds; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 9,9'-epoxylignans; Furanoid lignans; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 387.145 549 9.157 731128391041792310 731117782925462170 5746 +1 C18H25NO4 [M + H]+ C18H26NO4+ Alkaloids 0.870 Lysine alkaloids 0.729 Piperidine alkaloids 0.706 Organoheterocyclic compounds 0.996 Benzodioxoles 0.993 Benzodioxoles 0.993 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 320.186 550 9.163 731128854537553774 731117782975793822 5747 +1 C33H40N2O9 [M + Na]+ C33H40N2NaO9+ Alkaloids 0.864 Tyrosine alkaloids 0.862 Isoquinoline alkaloids 0.227 Benzenoids 0.989 Benzene and substituted derivatives 0.819 Benzoic acids and derivatives 0.565 Benzoic acids and derivatives 0.565 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 631.263 550 9.167 731128393772284236 731117783013542562 5748 +1 C27H34O3 [M + H]+ C27H35O3+ Terpenoids 0.979 Apocarotenoids 0.423 Apocarotenoids (β-) 0.186 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbonyl compounds 0.958 Ketones 0.563 Cyclohexenones 0.538 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Cyclic ketones; Organic oxides; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 407.259 550 9.167 731128385916352766 731117783068068518 5749 +1 C33H40N2O9 [M + H]+ C33H41N2O9+ Alkaloids 0.299 Tyrosine alkaloids 0.266 Isoquinoline alkaloids 0.143 Benzenoids 0.988 Phenol ethers 0.872 Anisoles 0.857 Anisoles 0.857 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 609.281 550 9.170 731128388864948511 731117783105817258 5750 +1 C18H23NO4 [M + H]+ C18H24NO4+ Alkaloids 0.999 Lysine alkaloids 0.684 Isoquinoline alkaloids 0.415 Alkaloids and derivatives 0.905 Alkaloids and derivatives 0.905 Organic compounds; Organoheterocyclic compounds; Piperidines; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 318.171 551 9.177 731128359156693050 731117783143565998 5751 +1 C19H25FN2O3 [M + Na]+ C19H25FN2NaO3+ Amino acids and Peptides 0.380 Small peptides 0.500 Dipeptides 0.116 Organic acids and derivatives 0.935 Carboxylic acids and derivatives 0.940 Amino acids, peptides, and analogues 0.592 Amino acids and derivatives 0.593 Amino acids and derivatives 0.593 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Halobenzenes; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Monocarboxylic acids and derivatives; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl halides; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 371.174 551 9.177 731128356900157477 731117783181314738 5752 +1 C42H47NO10 [M + H]+ C42H48NO10+ Alkaloids 0.622 Macrolides 0.441 Cytochalasan alkaloids 0.076 Organoheterocyclic compounds 0.891 Pyrrolidines 0.540 Phenylpyrrolidines 0.513 Phenylpyrrolidines 0.513 Organic compounds; Organoheterocyclic compounds; Pyrroles; Ketones; Alkyl aryl ethers; Anisoles; Lactams; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Pyrrolidones; Carboxylic acid esters; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenylpyrrolidines; Phenol ethers; Benzenoids; Pyrrolidine-2-ones; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 726.327 551 9.177 731128409949714919 731117783219063478 5753 +1 C18H26O3 [M + H]+ C18H27O3+ Terpenoids 0.980 Sesquiterpenoids 0.509 Apocarotenoids (β-) 0.115 Lipids and lipid-like molecules 0.766 Prenol lipids 0.634 Prenol lipids 0.634 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Monocarboxylic acids and derivatives; Carbonyl compounds; Cyclic ketones; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 291.196 551 9.179 731128416174062100 731117783294560958 5755 +1 C22H27NO5 [M + H]+ C22H28NO5+ Alkaloids 0.876 Tyrosine alkaloids 0.231 Isoquinoline alkaloids 0.064 Organoheterocyclic compounds 0.935 Benzodioxoles 0.939 Benzodioxoles 0.939 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 386.197 551 9.179 731128423040137781 731117783336504002 5756 +1 C21H30N2O7 [M + H]+ C21H31N2O7+ Amino acids and Peptides 0.867 Small peptides 0.064 Tripeptides 0.012 Organic acids and derivatives 0.989 Carboxylic acids and derivatives 0.977 Amino acids, peptides, and analogues 0.852 Amino acids and derivatives 0.846 N-acyl-alpha amino acids and derivatives 0.571 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 423.214 551 9.180 731128366261844071 731117783374252742 5757 +1 C22H24N2O2 [M + H]+ C22H25N2O2+ Alkaloids 0.963 Ornithine alkaloids 0.999 Polyamines 0.998 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.770 Amino acids and derivatives 0.768 Amino acids and derivatives 0.768 Organic compounds; Amino acids, peptides, and analogues; Styrenes; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Cinnamic acid amides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 349.192 551 9.182 731128359559346245 731117783449750222 5759 +1 C18H16O7 [M + H]+ C18H17O7+ Shikimates and Phenylpropanoids 0.632 Aromatic polyketides 0.195 Depsides and depsidones 0.436 Benzenoids 0.997 Phenol ethers 0.657 Anisoles 0.649 Anisoles 0.649 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Vinylogous acids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 345.097 551 9.182 731128371823491226 731117783412001482 5758 +1 C15H16O2 [M + H]+ C15H17O2+ Terpenoids 0.986 Sesquiterpenoids 0.939 Humulane sesquiterpenoids 0.511 Organoheterocyclic compounds 0.903 Dihydrofurans 0.580 Furanones 0.566 Butenolides 0.586 Butenolides 0.586 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Furanones; Dihydrofurans; Butenolides; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 229.123 551 9.184 731128378177861809 731117783525247702 5761 +2 C21H22O7 [M + Na]+ C21H22NaO7+ Shikimates and Phenylpropanoids 0.942 Lignans 0.597 Biaryl type diarylheptanoids 0.281 Benzenoids 0.990 Phenol ethers 0.840 Anisoles 0.879 Anisoles 0.879 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 409.127 551 9.184 731128382523160776 731117783567190746 5762 +1 C22H24O5 [M + H]+ C22H25O5+ Shikimates and Phenylpropanoids 0.920 Lignans 0.481 Dibenzocyclooctadienes lignans 0.111 Benzenoids 0.994 Phenol ethers 0.935 Anisoles 0.946 Anisoles 0.946 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 369.170 551 9.184 731128405168208320 731117783604939486 5763 +1 C8H13FN2O2 [M + Na]+ C8H13FN2NaO2+ Amino acids and Peptides 0.849 Small peptides 0.820 Aminoacids 0.227 Benzenoids 0.712 Benzene and substituted derivatives 0.819 Halobenzenes 0.834 Fluorobenzenes 0.835 Fluorobenzenes 0.835 Organic compounds; Halobenzenes; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 211.086 551 9.186 731128385429813480 731117783680436966 5765 +1 C12H15O3 [M + H]+ C12H16O3+ Shikimates and Phenylpropanoids 0.807 Phenylpropanoids (C6-C3) 0.990 Cinnamic acids and derivatives 0.966 Benzenoids 0.993 Phenols 0.447 Methoxyphenols 0.615 Methoxyphenols 0.615 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 208.110 551 9.186 731128395923962217 731117783642688226 5764 +1 C13H14O4 [M + H]+ C13H15O4+ Shikimates and Phenylpropanoids 0.713 Styrylpyrones 0.356 Kavalactones and derivatives 0.358 Benzenoids 0.961 Phenol ethers 0.565 Anisoles 0.617 Anisoles 0.617 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Monocarboxylic acids and derivatives; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 235.097 551 9.186 731128397056424307 731117783718185706 5766 +1 C15H18O3 [M + H]+ C15H19O3+ Terpenoids 0.382 Sesquiterpenoids 0.454 Naphthoquinones 0.253 Benzenoids 0.909 Phenol ethers 0.639 Anisoles 0.622 Anisoles 0.622 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 247.133 551 9.186 731128405164014006 731117783755934446 5767 +1 C14H16O4 [M + H]+ C14H17O4+ Shikimates and Phenylpropanoids 0.740 Phenylpropanoids (C6-C3) 0.494 Cinnamic acids and derivatives 0.144 Benzenoids 0.997 Phenol ethers 0.966 Anisoles 0.959 Anisoles 0.959 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 249.112 551 9.186 731128410247510514 731117783793683186 5768 +1 C22H24O6 [M + H]+ C22H25O6+ Shikimates and Phenylpropanoids 0.998 Lignans 0.974 Dibenzocyclooctadienes lignans 0.447 Organoheterocyclic compounds 0.858 Benzodioxoles 0.892 Benzodioxoles 0.892 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 385.165 551 9.186 731128478614666168 731117783835626230 5769 +1 C33H45NO6 [M + H]+ C33H46NO6+ Alkaloids 0.683 Tyrosine alkaloids 0.497 Isoquinoline alkaloids 0.118 Benzenoids 0.983 Phenols 0.849 Benzenediols 0.596 Catechols 0.660 Catechols 0.660 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Catechols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Benzenediols; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 552.333 551 9.186 731128435656604259 731117783953066750 5771 +1 C22H28O7 [M + Na]+ C22H28NaO7+ Polyketides 0.611 Cyclic polyketides 0.123 Depsides and depsidones 0.091 Benzenoids 0.592 Benzenoids 0.592 Organic compounds; Organoheterocyclic compounds; Lactones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 427.174 551 9.186 731128480078478275 731117783990815490 5773 +1 C17H21NO5 [M + H]+ C17H22NO5+ Alkaloids 0.989 Lysine alkaloids 0.991 Piperidine alkaloids 0.991 Organoheterocyclic compounds 0.999 Benzodioxoles 0.804 Benzodioxoles 0.804 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 320.150 551 9.187 731128386277062920 731117784032758534 5774 +1 C20H25NO4 [M + H]+ C20H26NO4+ Alkaloids 0.984 Lysine alkaloids 0.993 Piperidine alkaloids 0.993 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 344.186 551 9.187 731128438806526596 731117784070507274 5775 +1 C25H29NO6 [M + H]+ C25H30NO6+ Shikimates and Phenylpropanoids 0.269 Tyrosine alkaloids 0.174 Chalcones 0.063 Organic acids and derivatives 0.938 Carboxylic acids and derivatives 0.927 Amino acids, peptides, and analogues 0.500 Amino acids and derivatives 0.500 Amino acids and derivatives 0.500 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 440.207 551 9.188 731128389976439082 731117784108256014 5776 +1 C20H20O5 [M + Na]+ C20H20NaO5+ Shikimates and Phenylpropanoids 0.990 Flavonoids 0.595 Chalcones 0.274 Organoheterocyclic compounds 0.860 Benzopyrans 0.609 1-benzopyrans 0.641 1-benzopyrans 0.641 Organic compounds; Organoheterocyclic compounds; Ketones; Benzopyrans; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Aryl ketones; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 363.121 551 9.188 731128437569206894 731117784150199058 5777 +1 C27H33NO8 [M + H]+ C27H34NO8+ Polyketides 0.391 Tyrosine alkaloids 0.370 Isoquinoline alkaloids 0.197 Benzenoids 0.923 Phenol ethers 0.609 Anisoles 0.563 Anisoles 0.563 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 500.228 551 9.188 731128401858902430 731117784192142102 5778 +1 C11H12O4 [M + H]+ C11H13O4+ Polyketides 0.334 Phenylpropanoids (C6-C3) 0.731 Cinnamic acids and derivatives 0.462 Benzenoids 0.957 Phenols 0.535 Methoxyphenols 0.633 Methoxyphenols 0.633 Organic compounds; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 209.081 551 9.188 731128399841442185 731117784234085146 5779 +1 C23H28O7 [M + Na]+ C23H28NaO7+ Shikimates and Phenylpropanoids 1.000 Lignans 0.982 Dibenzocyclooctadienes lignans 0.994 Phenylpropanoids and polyketides 0.897 Tannins 0.895 Hydrolyzable tannins 0.932 Hydrolyzable tannins 0.932 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Tannins; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Lignans, neolignans and related compounds; Dibenzocyclooctadiene lignans; Hydrolyzable tannins; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 439.174 551 9.188 731128481340963799 731117784276028190 5780 +1 C17H21NO5 [M + Na]+ C17H21NNaO5+ Alkaloids 0.967 Lysine alkaloids 0.484 Piperidine alkaloids 0.202 Organoheterocyclic compounds 0.958 Piperidines 0.803 N-acylpiperidines 0.877 N-acylpiperidines 0.877 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 342.132 551 9.188 731128442308770458 731117784351525670 5782 +1 C11H14O4 [M + H]+ C11H15O4+ Polyketides 0.878 Phloroglucinols 0.897 Acyl phloroglucinols 0.813 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbonyl compounds 0.811 Ketones 0.578 Alkyl-phenylketones 0.539 Organic compounds; Ketones; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Phenylketones; Alkyl-phenylketones; Organic oxygen compounds; Phenoxy compounds; Chemical entities 211.097 551 9.189 731128409094076892 731117784431217454 5784 +1 C13H12O3 [M + H]+ C13H13O3+ Shikimates and Phenylpropanoids 0.734 Phenylpropanoids (C6-C3) 0.253 Cinnamic acids and derivatives 0.268 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.635 Alkyl aryl ethers 0.632 Alkyl aryl ethers 0.632 Organic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Methyl esters; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 217.086 551 9.189 731128419730831903 731117784468966194 5785 +1 C23H28O7 [M + H]+ C23H29O7+ Shikimates and Phenylpropanoids 0.998 Lignans 0.998 Furanoid lignans 0.627 Lignans, neolignans and related compounds 0.858 Furanoid lignans 0.594 Furanoid lignans 0.594 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 417.192 551 9.189 731128431655238232 731117784670292798 5790 +1 C15H21NO6 [M + H]+ C15H22NO6+ Alkaloids 0.974 Tyrosine alkaloids 0.829 Phenylethylamines 0.689 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.994 Amino acids, peptides, and analogues 0.781 Amino acids and derivatives 0.779 Amino acids and derivatives 0.779 Organic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 312.145 551 9.191 731128445081205413 731117784749984582 5792 +1 C17H21NO5 [M + K]+ C17H21KNO5+ Alkaloids 0.911 Lysine alkaloids 0.522 Piperidine alkaloids 0.503 Benzenoids 0.805 Benzenoids 0.805 Organic compounds; Organoheterocyclic compounds; Ketones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 358.105 551 9.191 731128440383584911 731117784783539018 5793 +1 C17H25NO6 [M + H]+ C17H26NO6+ Alkaloids 0.990 Tyrosine alkaloids 0.537 Indolizidine alkaloids 0.212 Organic acids and derivatives 0.794 Carboxylic acids and derivatives 0.772 Amino acids, peptides, and analogues 0.626 Amino acids and derivatives 0.627 Amino acids and derivatives 0.627 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Acetals; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 340.176 551 9.192 731128445605493425 731117784825482062 5794 +3 C38H33N5O10 [M + H]+ C38H34N5O10+ Carbohydrates 0.239 Nucleosides 0.526 Purine nucleosides 0.261 Benzenoids 0.996 Phenols 0.666 Methoxyphenols 0.619 Methoxyphenols 0.619 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Imidazoles; Alkyl aryl ethers; Phenols; Anisoles; Benzoic acids and derivatives; Methoxyphenols; Purines and purine derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Imidazopyrimidines; Carbonyl compounds; Benzene and substituted derivatives; Substituted imidazoles; N-substituted imidazoles; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 720.229 551 9.192 731128476874029998 731117784863230802 5795 +1 C12H10O5 [M + H]+ C12H11O5+ Shikimates and Phenylpropanoids 0.745 Coumarins 0.839 Chromones 0.485 Phenylpropanoids and polyketides 0.563 Coumarins and derivatives 0.598 Coumarins and derivatives 0.598 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Coumarins and derivatives; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Pyranones and derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 235.060 552 9.192 731128468971961151 731117784900979542 5796 +1 C18H23Cl2N3O6 [M + K]+ C18H23Cl2KN3O6+ Polyketides 0.279 Oligopeptides 0.562 Depsipeptides 0.069 Benzenoids 0.873 Benzene and substituted derivatives 0.806 Nitrobenzenes 0.683 Nitrobenzenes 0.683 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Nitrobenzenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Aryl chlorides; Carboxylic acid derivatives; Chlorobenzenes; Organic nitro compounds; Organic oxoazanium compounds; Organochlorides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Propargyl-type 1,3-dipolar organic compounds; Organic oxides; C-nitro compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Nitroaromatic compounds; Organic nitrogen compounds; Chemical entities 486.061 552 9.192 731128705258078833 731117784938728282 5797 +1 C22H31NO2 [M + H]+ C22H32NO2+ Alkaloids 0.973 Tyrosine alkaloids 0.877 Isoquinoline alkaloids 0.530 Benzenoids 0.973 Phenols 0.897 1-hydroxy-2-unsubstituted benzenoids 0.907 1-hydroxy-2-unsubstituted benzenoids 0.907 Organic compounds; Organoheterocyclic compounds; Phenols; Organonitrogen compounds; Organooxygen compounds; Dialkylamines; Benzenoids; Amines; Secondary amines; Aralkylamines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 342.243 552 9.192 731128481672313826 731117785014225762 5799 +1 C15H17N7O3 [M + H]+ C15H18N7O3+ Alkaloids 0.165 Pseudoalkaloids (transamidation) 0.378 Purine alkaloids 0.349 Organoheterocyclic compounds 0.997 Triazines 0.558 Aminotriazines 0.635 Aminotriazines 0.635 Organic compounds; Organoheterocyclic compounds; Triazines; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Diazines; Aminotriazines; Benzene and substituted derivatives; Benzenoids; Amines; Primary amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 344.147 552 9.192 731128496708893740 731117785056168806 5800 +1 C33H42N2O10 [M + Na]+ C33H42N2NaO10+ Amino acids and Peptides 0.423 Macrolides 0.720 Erythromycins 0.096 Benzenoids 0.891 Benzene and substituted derivatives 0.764 Benzoic acids and derivatives 0.515 Benzoic acids and derivatives 0.515 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 649.274 552 9.192 731128499787512889 731117785093917546 5801 +1 C17H19NO5 [M + Na]+ C17H19NNaO5+ Alkaloids 0.865 Lysine alkaloids 0.846 Piperidine alkaloids 0.712 Phenylpropanoids and polyketides 0.611 Cinnamic acids and derivatives 0.736 Cinnamic acids and derivatives 0.736 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 340.116 552 9.193 731128438366124666 731117785169415026 5803 +1 C17H14O5 [M + H]+ C17H15O5+ Shikimates and Phenylpropanoids 0.996 Isoflavonoids 0.950 Pterocarpan 0.827 Phenylpropanoids and polyketides 0.948 Isoflavonoids 0.869 Isoflavans 0.630 Isoflavanols 0.725 Isoflavanols 0.725 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Isoflavones; Pterocarpans; Isoflavans; Isoflavanols; Benzenoids; Isoflavonoids; Furanoisoflavonoids; Isoflav-2-enes; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Hydroxyisoflavonoids; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 299.092 552 9.195 731128445664213692 731117785362353030 5808 +1 C24H35NO7 [M + H]+ C24H36NO7+ Polyketides 0.928 Cyclic polyketides 0.814 Open-chain polyketides 0.618 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.800 Alkyl aryl ethers 0.593 Alkyl aryl ethers 0.593 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 450.249 552 9.196 731128462370126593 731117785404296074 5809 +1 C23H28N6O7 [M + K]+ C23H28KN6O7+ Alkaloids 0.327 Coumarins 0.144 Simple coumarins 0.124 Benzenoids 0.990 Phenol ethers 0.776 Anisoles 0.678 Anisoles 0.678 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 539.164 552 9.196 731128505806339192 731117785446239118 5810 +1 C22H28O7 [M + H]+ C22H29O7+ Shikimates and Phenylpropanoids 0.998 Lignans 0.997 Furanoid lignans 0.860 Lignans, neolignans and related compounds 0.914 Furanoid lignans 0.839 Tetrahydrofuran lignans 0.698 7,7'-epoxylignans 0.859 7,7'-epoxylignans 0.859 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 7,7'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 405.192 552 9.196 731128471236885355 731117785488182162 5811 +2 C20H21NO7S [M + K]+ C20H21KNO7S+ Shikimates and Phenylpropanoids 0.387 β-lactams 0.050 Simple coumarins 0.059 Organoheterocyclic compounds 0.749 Benzodioxoles 0.764 Benzodioxoles 0.764 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Sulfonyls; Carboxylic acid esters; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 458.066 552 9.197 731128620491194055 731117785567873946 5813 +1 C30H27N3O6 [M + H]+ C30H28N3O6+ Alkaloids 0.974 Tryptophan alkaloids 0.991 Pyrroloquinoline alkaloids 0.842 Benzenoids 0.942 Benzenoids 0.942 Organic compounds; Organoheterocyclic compounds; Pyrroles; Lactams; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 526.198 552 9.198 731128652518899736 731117785651760034 5815 +1 C30H27N3O5 [M + H]+ C30H28N3O5+ Alkaloids 0.990 Tryptophan alkaloids 0.988 Carbazole alkaloids 0.397 Organic acids and derivatives 0.994 Carboxylic acids and derivatives 0.981 Amino acids, peptides, and analogues 0.612 Amino acids and derivatives 0.610 Amino acids and derivatives 0.610 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alcohols and polyols; Lactams; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Isoindoles and derivatives; Isoindolones; Carbonyl compounds; Benzenoids; Isoindolines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 510.203 552 9.198 731137271687859143 731117785605622686 5814 +1 C21H22O5 [M + H]+ C21H23O5+ Shikimates and Phenylpropanoids 0.998 Lignans 0.986 Furanoid lignans 0.684 Lignans, neolignans and related compounds 0.692 Lignans, neolignans and related compounds 0.692 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Acetals; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 355.154 552 9.198 731128460059065078 731117785731451818 5817 +1 C20H21O6 [M + H]+ C20H22O6+ Shikimates and Phenylpropanoids 0.996 Lignans 0.998 Arylnaphthalene and aryltetralin lignans 0.571 Lignans, neolignans and related compounds 0.967 Furanoid lignans 0.816 Furanoid lignans 0.816 Organic compounds; Organoheterocyclic compounds; Lactones; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Benzodioxoles; Organooxygen compounds; Gamma butyrolactones; Lignans, neolignans and related compounds; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 358.141 552 9.198 731128519106477244 731117785769200558 5818 +1 C22H16N2O6 [M + K]+ C22H16KN2O6+ Alkaloids 0.552 Coumarins 0.220 Simple coumarins 0.436 Benzenoids 0.997 Benzene and substituted derivatives 0.862 Phenoxy compounds 0.649 Phenoxy compounds 0.649 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 443.064 552 9.199 731128469437528907 731117785811143602 5819 +1 C16H21NO5 [M + H]+ C16H22NO5+ Alkaloids 0.453 Phenylpropanoids (C6-C3) 0.544 Simple coumarins 0.222 Benzenoids 0.990 Phenol ethers 0.969 Anisoles 0.959 Anisoles 0.959 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 308.150 552 9.201 731128470326721376 731117785886641082 5821 +1 C20H20O5 [M + H]+ C20H21O5+ Shikimates and Phenylpropanoids 0.998 Lignans 0.981 Furofuranoid lignans 0.353 Lignans, neolignans and related compounds 0.752 Furanoid lignans 0.652 Furanoid lignans 0.652 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 341.139 552 9.202 731128929791756704 731117786176048086 5828 +1 C13H12O2 [M + H]+ C13H13O2+ Shikimates and Phenylpropanoids 0.543 Coumarins 0.228 Cinnamic acids and derivatives 0.119 Benzenoids 0.992 Benzenoids 0.992 Organic compounds; Organoheterocyclic compounds; Ethers; Organooxygen compounds; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 201.091 552 9.203 731128935298877910 731117786222185434 5829 +1 C32H38N2O7 [M + H]+ C32H39N2O7+ Shikimates and Phenylpropanoids 0.822 Coumarins 0.174 Isoquinoline alkaloids 0.077 Organoheterocyclic compounds 0.997 Benzopyrans 0.891 1-benzopyrans 0.900 1-benzopyrans 0.900 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 563.276 552 9.203 731129011106729366 731117786268322782 5830 +1 C12H12O3 [M + H]+ C12H13O3+ Shikimates and Phenylpropanoids 0.768 Phenylpropanoids (C6-C3) 0.548 Cinnamic acids and derivatives 0.658 Organoheterocyclic compounds 0.961 Benzodioxoles 0.946 Benzodioxoles 0.946 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Carboxylic acids and derivatives; Benzodioxoles; Organooxygen compounds; Monocarboxylic acids and derivatives; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 205.086 552 9.204 731128531655834908 731117786310265826 5831 +2 C20H20O5 [M - H2O + H]+ C20H19O4+ Shikimates and Phenylpropanoids 0.998 Lignans 0.999 Furofuranoid lignans 0.951 Lignans, neolignans and related compounds 0.976 Furanoid lignans 0.961 Furofuran lignans 0.868 Furofuran lignans 0.868 Organic compounds; Organoheterocyclic compounds; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Acetals; Furofurans; Furofuran lignans; Benzenoids; Tetrahydrofurans; Furanoid lignans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 323.128 552 9.205 731128482876079086 731117786356403174 5832 +1 C32H36N2O9 [M + H]+ C32H37N2O9+ Polyketides 0.764 Polycyclic aromatic polyketides 0.693 Anthracyclines 0.345 Benzenoids 0.995 Anthracenes 0.537 Anthracenes 0.537 Organic compounds; Organoheterocyclic compounds; Anthracenes; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Oxanes; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tertiary amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 593.250 552 9.205 731128484981619710 731117786398346218 5833 +1 C40H44O12 [M + H]+ C40H45O12+ Shikimates and Phenylpropanoids 0.995 Lignans 0.998 Furofuranoid lignans 0.929 Lignans, neolignans and related compounds 0.974 Lignan glycosides 0.631 Lignan glycosides 0.631 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Lignan glycosides; Tetrahydrofuran lignans; Acetals; Secondary alcohols; Furofurans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 717.291 552 9.206 731128711213990558 731117786511592438 5836 +1 C22H21NO5 [M + H]+ C22H22NO5+ Shikimates and Phenylpropanoids 0.662 Coumarins 0.706 Simple coumarins 0.149 Phenylpropanoids and polyketides 0.567 Coumarins and derivatives 0.535 Coumarins and derivatives 0.535 Organic compounds; Organoheterocyclic compounds; Furans; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Coumarins and derivatives; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzofurans; Organooxygen compounds; Carboxylic acid amides; Pyranones and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 380.150 552 9.207 731128511955188901 731117786553535482 5837 +1 C18H21NO3 [M + H]+ C18H22NO3+ Alkaloids 0.983 Lysine alkaloids 0.997 Piperidine alkaloids 0.999 Organoheterocyclic compounds 1.000 Benzodioxoles 0.994 Benzodioxoles 0.994 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 300.160 552 9.207 731128524210945253 731117786591284222 5838 +1 C19H16O3 [M + H]+ C19H17O3+ Shikimates and Phenylpropanoids 0.972 Lignans 0.503 Chalcones 0.288 Organoheterocyclic compounds 0.935 Benzodioxoles 0.878 Benzodioxoles 0.878 Organic compounds; Organoheterocyclic compounds; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 293.118 552 9.207 731128716284904194 731117786633227266 5839 +1 C41H44O11 [M + H]+ C41H45O11+ Shikimates and Phenylpropanoids 0.999 Lignans 0.998 Furofuranoid lignans 0.848 Lignans, neolignans and related compounds 0.939 Furanoid lignans 0.957 Tetrahydrofuran lignans 0.615 Tetrahydrofuran lignans 0.615 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Acetals; Furofurans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 713.296 553 9.209 731128502710942817 731117786670976006 5840 +1 C21H19FN2O6 [M + K]+ C21H19FKN2O6+ Alkaloids 0.814 Anthranilic acid alkaloids 0.262 Acridone alkaloids 0.035 Organoheterocyclic compounds 0.996 Benzodioxoles 0.915 Benzodioxoles 0.915 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Monocarboxylic acids and derivatives; Organofluorides; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 453.087 553 9.209 731128602963197540 731117786754862094 5842 +1 C14H16O3 [M + H]+ C14H17O3+ Shikimates and Phenylpropanoids 0.630 Sesquiterpenoids 0.267 Isocoumarins 0.048 Benzenoids 0.954 Phenol ethers 0.569 Anisoles 0.634 Anisoles 0.634 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 233.118 553 9.209 731129017524014558 731117786712919050 5841 +3 C23H22O6 [M + H]+ C23H23O6+ Shikimates and Phenylpropanoids 0.992 Lignans 0.322 Rotenoids 0.344 Phenylpropanoids and polyketides 0.755 Isoflavonoids 0.231 Rotenoids 0.545 Rotenoids 0.545 Organic compounds; Organoheterocyclic compounds; Ketones; Benzopyrans; Alkyl aryl ethers; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Rotenoids; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Aryl ketones; Aryl alkyl ketones; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 395.147 553 9.209 731128534721871201 731117786792610834 5843 +1 C13H14O3 [M + H]+ C13H15O3+ Shikimates and Phenylpropanoids 0.724 Styrylpyrones 0.330 Kavalactones and derivatives 0.331 Organoheterocyclic compounds 0.898 Benzodioxoles 0.759 Benzodioxoles 0.759 Organic compounds; Organoheterocyclic compounds; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 219.102 553 9.210 731129022829809187 731117786834553878 5844 +1 C14H25NO2 [M + H]+ C14H26NO2+ Fatty acids 0.996 Fatty amides 0.991 N-acyl amines 0.592 Lipids and lipid-like molecules 0.796 Fatty Acyls 0.802 Fatty amides 0.788 N-acyl amines 0.712 N-acyl amines 0.712 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 240.196 553 9.212 731128535367794024 731117786910051354 5845 +1 C20H21NO4 [M + H]+ C20H22NO4+ Alkaloids 0.909 Tyrosine alkaloids 0.469 Isoquinoline alkaloids 0.280 Benzenoids 0.919 Benzenoids 0.919 Organic compounds; Organoheterocyclic compounds; Ketones; Ethers; Organonitrogen compounds; Organooxygen compounds; Dialkyl ethers; Acetals; Carbonyl compounds; Benzenoids; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 340.155 553 9.218 731128528086482171 731117786947800094 5847 +1 C13H20N6O4S [M + Na]+ C13H20N6NaO4S+ Amino acids and Peptides 0.304 Oligopeptides 0.077 Cyclamides 0.619 Organoheterocyclic compounds 0.962 Azoles 0.571 Azoles 0.571 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Organic nitro compounds; Thioethers; Organic oxoazanium compounds; Amines; Sulfenyl compounds; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Propargyl-type 1,3-dipolar organic compounds; Dialkylthioethers; Organic oxides; C-nitro compounds; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 379.116 553 9.220 731128609317568134 731117786985548834 5848 +1 C16H10O6 [M + H]+ C16H11O6+ Shikimates and Phenylpropanoids 0.996 Isoflavonoids 0.932 Isoflavones 0.899 Phenylpropanoids and polyketides 0.972 Isoflavonoids 0.854 Isoflav-2-enes 0.844 Isoflavones 0.854 Isoflavones 0.854 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Phenols; Chromones; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Pyranones and derivatives; Isoflavones; Benzene and substituted derivatives; Benzenoids; Isoflavonoids; Isoflav-2-enes; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Hydroxyisoflavonoids; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 299.055 553 9.225 731128532972846399 731117787027491878 5849 +1 C14H18O4 [M + H]+ C14H19O4+ Shikimates and Phenylpropanoids 0.835 Phenylpropanoids (C6-C3) 0.165 Cinnamic acids and derivatives 0.123 Benzenoids 0.911 Phenol ethers 0.785 Anisoles 0.774 Anisoles 0.774 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 251.128 553 9.225 731128509035953295 731117787065240618 5850 +1 C30H34N2O8 [M + H]+ C30H35N2O8+ Amino acids and Peptides 0.228 Aromatic polyketides 0.125 Depsides and depsidones 0.151 Organic acids and derivatives 0.983 Carboxylic acids and derivatives 0.925 Amino acids, peptides, and analogues 0.802 Amino acids and derivatives 0.799 N-acyl-alpha amino acids 0.517 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ketones; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Benzene and substituted derivatives; Phenol ethers; N-acyl-alpha amino acids; Pyrrolidine carboxylic acids; Benzenoids; N-acylpyrrolidines; N-alkylpyrrolidines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Proline and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 551.240 554 9.226 731128495740009494 731117787111377966 5851 +1 C15H21NO3 [M + H]+ C15H22NO3+ Alkaloids 0.992 Lysine alkaloids 0.944 Piperidine alkaloids 0.984 Organoheterocyclic compounds 0.999 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 264.160 554 9.226 731128496260103201 731117787157515314 5852 +1 C18H25NO4 [M + H]+ C18H26NO4+ Alkaloids 0.318 Lysine alkaloids 0.236 Piperidine alkaloids 0.555 Lipids and lipid-like molecules 0.641 Fatty Acyls 0.690 Fatty amides 0.668 N-acyl amines 0.625 N-acyl amines 0.625 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 320.186 554 9.227 731129025753239126 731117787199458358 5853 +1 C22H24NO2 [M + Na]+ C22H24NNaO2+ Alkaloids 0.824 Tyrosine alkaloids 0.243 Isoquinoline alkaloids 0.151 Benzenoids 0.999 Benzene and substituted derivatives 0.939 Methoxybenzenes 0.906 Dimethoxybenzenes 0.726 Dimethoxybenzenes 0.726 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 357.170 554 9.228 731128508150955141 731117787241401402 5854 +3 C38H48O11 [M + K]+ C38H48KO11+ Polyketides 0.547 Lignans 0.208 Furofuranoid lignans 0.038 Benzenoids 0.812 Phenol ethers 0.666 Anisoles 0.617 Anisoles 0.617 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid esters; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 719.283 554 9.229 731128513939094704 731117787283344446 5855 +1 C19H21NO4 [M + H]+ C19H22NO4+ Alkaloids 0.997 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 328.155 554 9.229 731128649100541909 731117787321093186 5856 +1 C20H20O6 [M + H]+ C20H21O6+ Shikimates and Phenylpropanoids 0.997 Lignans 0.999 Dibenzylbutyrolactone lignans 0.931 Lignans, neolignans and related compounds 0.986 Furanoid lignans 0.983 Tetrahydrofuran lignans 0.858 9,9'-epoxylignans 0.941 Dibenzylbutyrolactone lignans 0.933 Organic compounds; Organoheterocyclic compounds; Lactones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Benzodioxoles; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Gamma butyrolactones; Lignans, neolignans and related compounds; Lignan lactones; Tetrahydrofuran lignans; Dibenzylbutyrolactone lignans; Acetals; Furofurans; Carbonyl compounds; Benzenoids; Tetrahydrofurans; 9,9'-epoxylignans; Furanoid lignans; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 357.134 554 9.230 731128533652323659 731117787363036230 5857 +1 C20H20O6 [M - H2O + H]+ C20H19O5+ Shikimates and Phenylpropanoids 0.998 Lignans 0.998 Dibenzylbutyrolactone lignans 0.992 Lignans, neolignans and related compounds 0.986 Furanoid lignans 0.984 Tetrahydrofuran lignans 0.950 9,9'-epoxylignans 0.989 Dibenzylbutyrolactone lignans 0.989 Organic compounds; Organoheterocyclic compounds; Lactones; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Benzodioxoles; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Gamma butyrolactones; Lignans, neolignans and related compounds; Lignan lactones; Tetrahydrofuran lignans; Dibenzylbutyrolactone lignans; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 9,9'-epoxylignans; Furanoid lignans; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 339.123 554 9.230 731128559522790902 731117787400784970 5858 +2 C17H20N2O6S [M + K]+ C17H20KN2O6S+ Amino acids and Peptides 0.643 Phenylpropanoids (C6-C3) 0.083 Simple coumarins 0.065 Benzenoids 0.982 Benzene and substituted derivatives 0.803 Methoxybenzenes 0.912 Dimethoxybenzenes 0.729 Dimethoxybenzenes 0.729 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid derivatives; Sulfonyls; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 419.067 554 9.232 731128554716118493 731117787438533710 5859 +1 C16H14N4O6S [M + H]+ C16H15N4O6S+ Alkaloids 0.391 Coumarins 0.206 Simple coumarins 0.212 Benzenoids 0.981 Benzene and substituted derivatives 0.828 Nitrobenzenes 0.767 Nitrobenzenes 0.767 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Nitrobenzenes; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Organic nitro compounds; Sulfonyls; Organic oxoazanium compounds; Benzene and substituted derivatives; Benzenoids; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Propargyl-type 1,3-dipolar organic compounds; Organic oxides; C-nitro compounds; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Nitroaromatic compounds; Organic nitrogen compounds; Chemical entities 391.072 554 9.233 731128575704415764 731117787476282450 5860 +1 C32H38N2O9 [M + H]+ C32H39N2O9+ Alkaloids 0.478 Tyrosine alkaloids 0.374 Isoquinoline alkaloids 0.181 Organic acids and derivatives 0.969 Carboxylic acids and derivatives 0.903 Amino acids, peptides, and analogues 0.677 Amino acids and derivatives 0.679 Amino acids and derivatives 0.679 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 595.266 554 9.233 731128789345486195 731117787518225494 5861 +1 C23H35NO3 [M + H]+ C23H36NO3+ Alkaloids 0.623 Fatty amides 0.339 N-acyl amines 0.107 Lipids and lipid-like molecules 0.533 Fatty Acyls 0.545 Fatty amides 0.653 N-acyl amines 0.665 N-acyl amines 0.665 Organic compounds; Lipids and lipid-like molecules; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 374.270 554 9.234 731128510764006554 731117787555974234 5862 +1 C18H25NO4 [M + Na]+ C18H25NNaO4+ Alkaloids 0.919 Lysine alkaloids 0.951 Piperidine alkaloids 0.970 Organoheterocyclic compounds 0.997 Benzodioxoles 0.991 Benzodioxoles 0.991 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 342.168 554 9.234 731128529437048070 731117787593722974 5863 +7 C13H20N2O [M + K]+ C13H20KN2O+ Alkaloids 0.783 Nicotinic acid alkaloids 0.445 Pyridine alkaloids 0.443 Organic acids and derivatives 0.471 Carboxylic acids and derivatives 0.543 Carboxylic acid derivatives 0.479 Carboxylic acid amides 0.589 Carboxylic acid amides 0.589 Organic compounds; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 259.121 554 9.235 731128536013716851 731117787673414758 5865 +3 C18H15N3O4 [M + K]+ C18H15KN3O4+ Shikimates and Phenylpropanoids 0.582 Flavonoids 0.140 Chalcones 0.123 Phenylpropanoids and polyketides 0.725 Cinnamic acids and derivatives 0.689 Cinnamic acids and derivatives 0.689 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 376.069 554 9.236 731128672102105319 731117787715357802 5866 +2 C15H18FN3O [M + H]+ C15H19FN3O+ Alkaloids 0.923 Anthranilic acid alkaloids 0.089 Carboline alkaloids 0.294 Organohalogen compounds 0.999 Aryl halides 0.993 Aryl fluorides 0.990 Aryl fluorides 0.990 Organic compounds; Organoheterocyclic compounds; Piperidines; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Aryl fluorides; Organofluorides; Dialkylamines; Benzenoids; Amines; Secondary amines; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 276.150 554 9.236 731128532226260275 731117787757300846 5867 +1 C16H19NO3 [M + H]+ C16H20NO3+ Alkaloids 0.923 Phenylpropanoids (C6-C3) 0.707 Cinnamic acid amides 0.477 Phenylpropanoids and polyketides 0.793 Cinnamic acids and derivatives 0.906 Cinnamic acids and derivatives 0.906 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 274.144 554 9.238 731128521509813447 731117787799243890 5868 +1 C13H20FNO4 [M + Na]+ C13H20FNNaO4+ Alkaloids 0.743 Tryptophan alkaloids 0.211 Pyrrolidine alkaloids 0.424 Organic acids and derivatives 0.981 Carboxylic acids and derivatives 0.973 Amino acids, peptides, and analogues 0.678 Amino acids and derivatives 0.679 Alpha amino acids and derivatives 0.582 Organic compounds; Amino acids, peptides, and analogues; Halobenzenes; Alpha amino acids and derivatives; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Aryl fluorides; Fluorobenzenes; Monocarboxylic acids and derivatives; Carboxylic acids; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 296.126 554 9.238 731128790628943242 731117787841186934 5869 +1 C20H20O4 [M + H]+ C20H21O4+ Shikimates and Phenylpropanoids 1.000 Diarylheptanoids 0.809 Diarylether type diarylheptanoids 0.096 Lignans, neolignans and related compounds 0.695 Lignans, neolignans and related compounds 0.695 Organic compounds; Organoheterocyclic compounds; Styrenes; Furans; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Benzofurans; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Phenylbenzofurans; 2-phenylbenzofurans; 2-arylbenzofuran flavonoids; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 325.144 554 9.239 731128543974505915 731117787996376194 5873 +4 C19H8F5N3 [M + H]+ C19H9F5N3+ Alkaloids 0.668 Flavonoids 0.082 Carboline alkaloids 0.087 Benzenoids 0.993 Benzene and substituted derivatives 0.886 Trifluoromethylbenzenes 0.592 Trifluoromethylbenzenes 0.592 Organic compounds; Organoheterocyclic compounds; Organohalogen compounds; Organonitrogen compounds; Azoles; Alkyl fluorides; Organofluorides; Benzene and substituted derivatives; Benzenoids; Alkyl halides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Trifluoromethylbenzenes; Organopnictogen compounds; Organic nitrogen compounds; Chemical entities 374.069 555 9.242 731128541743136168 731117788034124934 5874 +1 C20H23NO5 [M + H]+ C20H24NO5+ Alkaloids 0.430 Coumarins 0.304 Isoquinoline alkaloids 0.158 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Ethers 0.598 Alkyl aryl ethers 0.542 Alkyl aryl ethers 0.542 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 358.165 555 9.244 731128805476779485 731117788071873674 5875 +1 C21H24O5 [M + Na]+ C21H24NaO5+ Shikimates and Phenylpropanoids 0.964 Flavonoids 0.436 Chalcones 0.243 Benzenoids 0.998 Phenol ethers 0.808 Anisoles 0.788 Anisoles 0.788 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 379.152 555 9.246 731128522193485007 731117788109622414 5876 +1 C21H26O5 [M + Na]+ C21H26NaO5+ Shikimates and Phenylpropanoids 0.386 Diterpenoids 0.274 Zearalenones 0.036 Benzenoids 0.680 Benzenoids 0.680 Organic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 381.168 555 9.246 731128524018007258 731117788147371154 5877 +1 C31H36N2O9 [M + Na]+ C31H36N2NaO9+ Alkaloids 0.264 Tyrosine alkaloids 0.063 Azaphilones 0.025 Organoheterocyclic compounds 0.898 Pyridines and derivatives 0.491 Hydropyridines 0.661 Dihydropyridines 0.743 Dihydropyridinecarboxylic acids and derivatives 0.653 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Dihydropyridines; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Dihydropyridinecarboxylic acids and derivatives; Carbonyl compounds; Hydropyridines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Vinylogous amides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 603.232 555 9.248 731128531718749480 731117789435022486 5878 +1 C23H33NO5 [M + H]+ C23H34NO5+ Alkaloids 0.981 Tyrosine alkaloids 0.995 Isoquinoline alkaloids 0.800 Benzenoids 0.998 Benzene and substituted derivatives 0.892 Methoxybenzenes 0.898 Dimethoxybenzenes 0.792 Dimethoxybenzenes 0.792 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Dialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Secondary amines; Aralkylamines; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 404.244 555 9.248 731128536697388420 731117789493742746 5879 +1 C21H26O5 [M - H2O + H]+ C21H25O4+ Shikimates and Phenylpropanoids 0.998 Lignans 0.993 Furanoid lignans 0.867 Lignans, neolignans and related compounds 0.914 Furanoid lignans 0.821 Tetrahydrofuran lignans 0.620 7,7'-epoxylignans 0.706 7,7'-epoxylignans 0.706 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 341.175 555 9.249 731128548378525137 731117789531491486 5880 +1 C21H20O4 [M + H]+ C21H21O4+ Shikimates and Phenylpropanoids 0.998 Lignans 0.962 Furofuranoid lignans 0.197 Lignans, neolignans and related compounds 0.755 Lignans, neolignans and related compounds 0.755 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 337.144 555 9.249 731128555911495143 731117789581823138 5881 +1 C21H26O5 [M + H]+ C21H27O5+ Shikimates and Phenylpropanoids 0.999 Lignans 0.996 Furanoid lignans 0.927 Lignans, neolignans and related compounds 0.934 Furanoid lignans 0.835 Tetrahydrofuran lignans 0.718 7,7'-epoxylignans 0.788 7,7'-epoxylignans 0.788 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 359.186 555 9.249 731128579496066591 731117789627960486 5882 +1 C29H33NO7 [M + H]+ C29H34NO7+ Alkaloids 0.768 Tyrosine alkaloids 0.584 Isoquinoline alkaloids 0.381 Organic acids and derivatives 0.832 Carboxylic acids and derivatives 0.786 Amino acids, peptides, and analogues 0.555 Amino acids and derivatives 0.554 Amino acids and derivatives 0.554 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 508.234 555 9.251 731128638455398231 731117789665709226 5883 +1 C22H26O7 [M + Na]+ C22H26NaO7+ Shikimates and Phenylpropanoids 0.819 Lignans 0.635 Azaphilones 0.188 Benzenoids 0.986 Phenol ethers 0.865 Anisoles 0.853 Anisoles 0.853 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 425.158 555 9.252 731128547690659271 731117789703457966 5884 +1 C31H36N2O10 [M + H]+ C31H37N2O10+ Polyketides 0.156 Coumarins 0.148 Depsides and depsidones 0.191 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.992 Amino acids, peptides, and analogues 0.540 Amino acids and derivatives 0.540 Alpha amino acids and derivatives 0.577 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Methoxybenzoic acids and derivatives; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 597.245 555 9.254 731128729492767568 731117789745401010 5885 +2 C32H32N6O4 [M + H]+ C32H33N6O4+ Alkaloids 0.448 Peptide alkaloids 0.040 Isoquinoline alkaloids 0.042 Organic acids and derivatives 0.919 Carboxylic acids and derivatives 0.833 Amino acids, peptides, and analogues 0.626 Amino acids and derivatives 0.627 Amino acids and derivatives 0.627 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Primary amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 565.256 555 9.255 731128609112047228 731117789783149750 5886 +1 C31H36N2O9 [M + H]+ C31H37N2O9+ Shikimates and Phenylpropanoids 0.407 Tyrosine alkaloids 0.118 Phenethylisoquinoline alkaloids 0.064 Benzenoids 0.996 Phenol ethers 0.870 Anisoles 0.861 Anisoles 0.861 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 581.251 556 9.259 731128632784699167 731117789825092794 5887 +1 C22H22O5 [M + H]+ C22H23O5+ Shikimates and Phenylpropanoids 0.998 Lignans 0.988 Furanoid lignans 0.341 Lignans, neolignans and related compounds 0.810 Furanoid lignans 0.749 Furanoid lignans 0.749 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 367.154 556 9.269 731128570658668041 731117789867035838 5888 +1 C24H38O10 [M + H]+ C24H39O10+ Terpenoids 0.774 Apocarotenoids 0.262 Fatty acyl glycosides of mono- and disaccharides 0.195 Lipids and lipid-like molecules 0.937 Prenol lipids 0.859 Terpene glycosides 0.715 Terpene glycosides 0.715 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Monocyclic monoterpenoids; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 487.255 556 9.270 731128581345754685 731117789904784578 5889 +2 C24H38O10 [M + H3N + H]+ C24H42NO10+ Terpenoids 0.747 Apocarotenoids 0.198 Megastigmanes 0.139 Lipids and lipid-like molecules 0.887 Prenol lipids 0.815 Terpene glycosides 0.717 Terpene glycosides 0.717 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 504.281 556 9.273 731128580246847019 731117789942533318 5890 +1 C33H42O11 [M + H3N + H]+ C33H46NO11+ Polyketides 0.535 Lignans 0.562 Dibenzocyclooctadienes lignans 0.327 Benzenoids 0.983 Phenol ethers 0.937 Anisoles 0.927 Anisoles 0.927 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 632.308 556 9.274 731128598966025801 731117789984476362 5891 +1 C14H12O3 [M + H]+ C14H13O3+ Shikimates and Phenylpropanoids 0.803 Styrylpyrones 0.710 Kavalactones and derivatives 0.713 Organoheterocyclic compounds 0.995 Benzodioxoles 0.978 Benzodioxoles 0.978 Organic compounds; Organoheterocyclic compounds; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 229.086 557 9.276 731128615126679204 731117790064168146 5893 +1 C19H27NO4 [M + K]+ C19H27KNO4+ Alkaloids 0.692 Tyrosine alkaloids 0.117 Isoquinoline alkaloids 0.029 Benzenoids 0.988 Benzene and substituted derivatives 0.881 Methoxybenzenes 0.922 Dimethoxybenzenes 0.826 Dimethoxybenzenes 0.826 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 372.157 557 9.277 731128628678475496 731117790110305494 5894 +1 C22H26O6 [M + H]+ C22H27O6+ Shikimates and Phenylpropanoids 1.000 Lignans 0.999 Furanoid lignans 0.971 Lignans, neolignans and related compounds 0.931 Furanoid lignans 0.889 Tetrahydrofuran lignans 0.673 7,7'-epoxylignans 0.817 7,7'-epoxylignans 0.817 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 387.181 557 9.277 731128616221392559 731117790152248538 5895 +1 C18H21NO4 [M + H]+ C18H22NO4+ Alkaloids 0.999 Lysine alkaloids 0.918 Indolizidine alkaloids 0.355 Alkaloids and derivatives 0.866 Alkaloids and derivatives 0.866 Organic compounds; Organoheterocyclic compounds; Piperidines; Pyrrolidines; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; Acetals; Trialkylamines; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Aralkylamines; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 316.155 557 9.278 731128740909663145 731117790194191582 5896 +1 C18H21NO4 [M - H2O + H]+ C18H20NO3+ Alkaloids 0.997 Lysine alkaloids 0.996 Piperidine alkaloids 0.982 Alkaloids and derivatives 0.557 Alkaloids and derivatives 0.557 Organic compounds; Organoheterocyclic compounds; Piperidines; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 298.144 557 9.279 731128750606894110 731117790231940322 5897 +1 C31H34N2O7 [M + H]+ C31H35N2O7+ Alkaloids 0.760 Phenylpropanoids (C6-C3) 0.140 Yohimbine-like alkaloids 0.126 Phenylpropanoids and polyketides 0.964 Cinnamic acids and derivatives 0.968 Cinnamic acids and derivatives 0.968 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 547.244 557 9.280 731128634881851179 731117790273883366 5898 +2 C33H42O11 [M + Na]+ C33H42NaO11+ Shikimates and Phenylpropanoids 0.963 Lignans 0.977 Neolignans 0.974 Lignans, neolignans and related compounds 0.865 Lignans, neolignans and related compounds 0.865 Organic compounds; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Lignans, neolignans and related compounds; Secondary alcohols; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Phenylpropanes; Aromatic alcohols; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 637.263 557 9.281 731128769502233789 731117790311632106 5899 +1 C33H43N3O9 [M + H]+ C33H44N3O9+ Amino acids and Peptides 0.427 Macrolides 0.218 Linear peptides 0.073 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.987 Amino acids, peptides, and analogues 0.778 Amino acids and derivatives 0.770 Amino acids and derivatives 0.770 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 626.308 557 9.281 731128600811519577 731117790349380846 5900 +1 C11H8O4 [M + H]+ C11H9O4+ Shikimates and Phenylpropanoids 0.822 Coumarins 0.894 Simple coumarins 0.425 Benzenoids 0.999 Phenol ethers 0.935 Anisoles 0.940 Anisoles 0.940 Organic compounds; Organoheterocyclic compounds; Pyrans; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Pyranones and derivatives; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 205.050 557 9.282 731128621560741585 731117790387129586 5901 +1 C18H21NO2 [M + H]+ C18H22NO2+ Alkaloids 0.959 Lysine alkaloids 0.984 Piperidine alkaloids 0.997 Organoheterocyclic compounds 0.998 Piperidines 0.987 N-acylpiperidines 0.989 N-acylpiperidines 0.989 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 284.165 557 9.283 731128608277380719 731117790424878326 5902 +1 C28H30N2O4 [M + H]+ C28H31N2O4+ Amino acids and Peptides 0.308 Phenylpropanoids (C6-C3) 0.181 Cinnamic acid amides 0.128 Phenylpropanoids and polyketides 0.990 Cinnamic acids and derivatives 0.984 Cinnamic acids and derivatives 0.984 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 459.229 557 9.284 731128771297395945 731117790466821370 5903 +1 C38H38O13 [M + Na]+ C38H38NaO13+ Shikimates and Phenylpropanoids 0.499 Lignans 0.198 Agarofuran sesquiterpenoids 0.075 Benzenoids 0.988 Benzene and substituted derivatives 0.977 Benzoic acids and derivatives 0.929 Benzoic acid esters 0.931 Benzoic acid esters 0.931 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Benzoic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 725.221 557 9.289 731128658709692527 731117790504570110 5904 +1 C34H32N4O3 [M + H]+ C34H33N4O3+ Alkaloids 0.710 Tryptophan alkaloids 0.119 Simple indole alkaloids 0.051 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.989 Amino acids, peptides, and analogues 0.730 Amino acids and derivatives 0.724 Alpha amino acids and derivatives 0.571 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrroles; Alkyl aryl ethers; Benzoic acids and derivatives; Benzamides; Hippuric acids and derivatives; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Substituted pyrroles; Benzene and substituted derivatives; Benzenoids; Indoles; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; 3-alkylindoles; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 545.256 557 9.291 731128611758653073 731117790542318850 5905 +1 C20H27NO4 [M + H]+ C20H28NO4+ Alkaloids 0.393 Lysine alkaloids 0.656 Piperidine alkaloids 0.755 Organoheterocyclic compounds 0.991 Benzodioxoles 0.979 Benzodioxoles 0.979 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 346.202 558 9.292 731128824422450808 731117790580067590 5906 +1 C18H17N3O [M + H]+ C18H18N3O+ Alkaloids 0.973 Tryptophan alkaloids 0.983 Carboline alkaloids 0.621 Organoheterocyclic compounds 1.000 Indoles and derivatives 0.996 Indoles 0.995 3-alkylindoles 0.985 3-alkylindoles 0.985 Organic compounds; Organoheterocyclic compounds; Pyrroles; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Substituted pyrroles; Benzenoids; Indoles; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; 3-alkylindoles; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 292.145 558 9.293 731128622538014428 731117790622010634 5907 +1 C32H38N2O8 [M + Na]+ C32H38N2NaO8+ Alkaloids 0.743 Pseudoalkaloids (transamidation) 0.131 Cytochalasan alkaloids 0.060 Benzenoids 0.888 Benzene and substituted derivatives 0.624 Benzene and substituted derivatives 0.624 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 601.253 558 9.296 731128612278746781 731117790659759374 5908 +1 C32H38N2O8 [M + H]+ C32H39N2O8+ Amino acids and Peptides 0.493 Macrolides 0.552 Isocoumarins 0.100 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.983 Amino acids, peptides, and analogues 0.681 Amino acids and derivatives 0.677 Amino acids and derivatives 0.677 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Lactones; Benzoic acids and derivatives; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 579.271 558 9.296 731128630486220542 731117790697508114 5909 +1 C22H22O7 [M + H]+ C22H23O7+ Shikimates and Phenylpropanoids 0.990 Lignans 0.906 Dibenzocyclooctadienes lignans 0.409 Lignans, neolignans and related compounds 0.597 Lignans, neolignans and related compounds 0.597 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Lignans, neolignans and related compounds; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 399.145 558 9.298 731128647590592435 731117790735256854 5910 +1 C16H19NO4 [M + Na]+ C16H19NNaO4+ Alkaloids 0.590 Small peptides 0.085 Aminoacids 0.047 Benzenoids 0.915 Benzene and substituted derivatives 0.814 Benzene and substituted derivatives 0.814 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 312.121 558 9.298 731128650212032497 731117790777199898 5911 +1 C18H25NO3 [M + H]+ C18H26NO3+ Alkaloids 0.675 Pseudoalkaloids (transamidation) 0.456 Capsaicins and Capsaicinoids 0.420 Organoheterocyclic compounds 0.664 Benzodioxoles 0.770 Benzodioxoles 0.770 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 304.191 558 9.298 731128630872096521 731117790819142942 5912 +1 C22H24O6 [M + H]+ C22H25O6+ Shikimates and Phenylpropanoids 0.999 Lignans 0.999 Furofuranoid lignans 0.706 Lignans, neolignans and related compounds 0.942 Furanoid lignans 0.953 Tetrahydrofuran lignans 0.522 Tetrahydrofuran lignans 0.522 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Acetals; Furofurans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 385.165 558 9.298 731128618960273082 731117790861085986 5913 +1 C32H36N2O9 [M + H]+ C32H37N2O9+ Shikimates and Phenylpropanoids 0.359 Tyrosine alkaloids 0.235 Isoquinoline alkaloids 0.144 Organoheterocyclic compounds 0.853 Piperidines 0.422 N-acylpiperidines 0.547 N-acylpiperidines 0.547 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 593.250 558 9.298 731128629332786931 731117790936583466 5915 +1 C29H30N2O7 [M + H]+ C29H31N2O7+ Shikimates and Phenylpropanoids 0.313 Coumarins 0.226 Simple coumarins 0.160 Organic acids and derivatives 0.992 Carboxylic acids and derivatives 0.975 Amino acids, peptides, and analogues 0.804 Amino acids and derivatives 0.803 Proline and derivatives 0.770 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Benzopyrans; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzofurans; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Benzene and substituted derivatives; Phenol ethers; Benzenoids; N-acylpyrrolidines; 1-benzopyrans; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Proline and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 519.213 558 9.298 731128640024067938 731117790898834726 5914 +1 C18H25N3O5 [M + Na]+ C18H25N3NaO5+ Alkaloids 0.809 Lysine alkaloids 0.107 Piperidine alkaloids 0.074 Organic acids and derivatives 0.975 Carboxylic acids and derivatives 0.927 Amino acids, peptides, and analogues 0.741 Amino acids and derivatives 0.737 Amino acids and derivatives 0.737 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Organic carbonic acids and derivatives; Carboxylic acid amides; Ureas; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 386.169 558 9.301 731128636060450625 731117791016275250 5917 +1 C16H19NO3 [M + H]+ C16H20NO3+ Alkaloids 0.970 Lysine alkaloids 0.992 Piperidine alkaloids 0.991 Organoheterocyclic compounds 0.999 Benzodioxoles 0.890 Benzodioxoles 0.890 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 274.144 558 9.304 731128653085130787 731117791054023990 5918 +1 C14H16O3 [M + H]+ C14H17O3+ Shikimates and Phenylpropanoids 0.583 Sesquiterpenoids 0.446 Cinnamic acids and derivatives 0.095 Benzenoids 0.748 Benzenoids 0.748 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Methyl esters; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 233.118 558 9.306 731128638254071628 731117791142104382 5920 +1 C29H30O7 [M + H]+ C29H31O7+ Shikimates and Phenylpropanoids 0.999 Stilbenoids 0.895 Oligomeric stibenes 0.535 Lignans, neolignans and related compounds 0.757 Aryltetralin lignans 0.674 Aryltetralin lignans 0.674 Organic compounds; Alkyl aryl ethers; Phenols; Catechols; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzenediols; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Benzenoids; Aryltetralin lignans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 491.207 558 9.306 731128837273798298 731117791095967034 5919 +1 C22H28O7 [M + H]+ C22H29O7+ Shikimates and Phenylpropanoids 0.998 Lignans 0.996 Furanoid lignans 0.746 Lignans, neolignans and related compounds 0.909 Furanoid lignans 0.849 Tetrahydrofuran lignans 0.667 7,7'-epoxylignans 0.861 7,7'-epoxylignans 0.861 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 405.192 558 9.306 731128648865660863 731117791179853122 5921 +1 C18H11NO4 [M + H]+ C18H12NO4+ Alkaloids 1.000 Tyrosine alkaloids 0.999 Aporphine alkaloids 0.568 Alkaloids and derivatives 0.958 Aporphines 0.523 Aporphines 0.523 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Phenanthrenes and derivatives; Pyridines and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; Aporphines; Quinolines and derivatives; Acetals; Benzoquinolines; Phenol ethers; Benzenoids; Isoquinolines and derivatives; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 306.077 558 9.307 731128640040845164 731117791225990470 5922 +4 C10H15N3O6S [M + K]+ C10H15KN3O6S+ Amino acids and Peptides 0.873 Small peptides 0.665 Tripeptides 0.105 Organic acids and derivatives 0.890 Carboxylic acids and derivatives 0.508 Amino acids, peptides, and analogues 0.490 Amino acids and derivatives 0.487 Alpha amino acids 0.734 Organic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Alpha amino acids and derivatives; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Monoalkylamines; Carboxylic acids; Carbonyl compounds; Alpha amino acids; Amines; Primary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 344.033 558 9.308 731128652112052244 731117791309876558 5924 +2 C18H11NO4 [M + Na]+ C18H11NNaO4+ Polyketides 0.643 Naphthalenes 0.599 Naphthoquinones 0.452 Benzenoids 0.992 Naphthalenes 0.567 Naphthalenes 0.567 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 328.059 558 9.308 731128664866930874 731117791272127818 5923 +1 C20H18N2O4 [M + H]+ C20H19N2O4+ Alkaloids 0.732 Tyrosine alkaloids 0.266 Isoquinoline alkaloids 0.067 Organoheterocyclic compounds 0.997 Benzodioxoles 0.911 Benzodioxoles 0.911 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 351.134 559 9.309 731128641068449656 731117791385374038 5926 +2 C39H25N7O4 [M + H]+ C39H26N7O4+ Alkaloids 0.726 Tryptophan alkaloids 0.352 Chromones 0.044 Benzenoids 0.987 Benzene and substituted derivatives 0.799 Benzene and substituted derivatives 0.799 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 656.204 559 9.309 731128641747926930 731117791423122778 5927 +1 C12H12N2O9 [M + H]+ C12H13N2O9+ Carbohydrates 0.786 Nicotinic acid alkaloids 0.657 Pyridine alkaloids 0.656 Benzenoids 0.229 Benzene and substituted derivatives 0.288 Nitrobenzenes 0.532 Nitrobenzenes 0.532 Organic compounds; Nitrobenzenes; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Organic nitro compounds; Carboxylic acids; Organic oxoazanium compounds; Carbonyl compounds; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Propargyl-type 1,3-dipolar organic compounds; Organic oxides; C-nitro compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Nitroaromatic compounds; Organic nitrogen compounds; Chemical entities 329.062 559 9.310 731128673511391472 731117791590894942 5928 +3 C41H25NO6 [M + H]+ C41H26NO6+ Shikimates and Phenylpropanoids 0.724 Terphenyls 0.457 p-Terphenyls 0.527 Benzenoids 0.998 Benzene and substituted derivatives 0.952 Benzene and substituted derivatives 0.952 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 628.173 559 9.311 731128655782068297 731117791632837986 5929 +1 C33H42N2O6 [M + H]+ C33H43N2O6+ Alkaloids 0.710 Pseudoalkaloids (transamidation) 0.428 Isoindole alkaloids 0.230 Organoheterocyclic compounds 0.878 Isoindoles and derivatives 0.525 Isoindolines 0.523 Isoindolones 0.512 Isoindolones 0.512 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Lactams; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Isoindoles and derivatives; Isoindolones; Carbonyl compounds; Benzenoids; Isoindolines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 563.313 559 9.311 731128687251931454 731117791674781030 5930 +1 C16H19NO4 [M + H]+ C16H20NO4+ Alkaloids 0.876 Lysine alkaloids 0.962 Piperidine alkaloids 0.946 Organoheterocyclic compounds 0.998 Piperidines 0.981 N-acylpiperidines 0.965 N-acylpiperidines 0.965 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 290.139 559 9.313 731128856433379193 731117791716724074 5931 +2 C19H14N4O4 [M + K]+ C19H14KN4O4+ Alkaloids 0.929 Anthranilic acid alkaloids 0.343 Benzodiazepine alkaloids 0.324 Benzenoids 0.967 Benzene and substituted derivatives 0.621 Benzene and substituted derivatives 0.621 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 401.064 559 9.316 731128644876877737 731117791871913338 5935 +5 C17H18N4O5 [M + Na]+ C17H18N4NaO5+ Carbohydrates 0.946 Nucleosides 0.967 Pyrimidine nucleosides 0.642 Nucleosides, nucleotides, and analogues 0.874 Pyrimidine nucleosides 0.539 Pyrimidine nucleosides 0.539 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Benzoic acids and derivatives; Benzamides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Nucleosides, nucleotides, and analogues; Pyrimidones; Benzoyl derivatives; Organooxygen compounds; Pyrimidine nucleosides; Carboxylic acid derivatives; Carboxylic acid esters; Diazines; Benzoic acid esters; Oxolanes; Hydropyrimidines; Glycosylamines; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 381.119 559 9.316 731128664497832110 731117791834164598 5934 +1 C16H14O6 [M + H]+ C16H15O6+ Shikimates and Phenylpropanoids 0.884 Styrylpyrones 0.682 Kavalactones and derivatives 0.683 Benzenoids 0.990 Benzene and substituted derivatives 0.955 Benzoic acids and derivatives 0.671 Benzoic acid esters 0.686 Benzoic acid esters 0.686 Organic compounds; Phenols; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Benzoic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 303.087 559 9.316 731128663289872540 731117791909662078 5936 +3 C13H23N3O5S2 [M + H]+ C13H24N3O5S2+ Amino acids and Peptides 0.521 Small peptides 0.102 Dipeptides 0.031 Benzenoids 0.961 Benzene and substituted derivatives 0.952 Benzenesulfonamides 0.858 Benzenesulfonamides 0.858 Organic compounds; Organosulfur compounds; Benzenesulfonamides; Benzoic acids and derivatives; Benzamides; Organic acids and derivatives; Carboxylic acids and derivatives; Organosulfonic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Sulfonyls; Organosulfonamides; Benzene and substituted derivatives; Benzenoids; Aminosulfonyl compounds; Organic oxides; Hydrocarbon derivatives; Benzenesulfonyl compounds; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 366.116 559 9.317 731128649792602088 731117791993548166 5938 +1 C18H18O8 [M + H]+ C18H19O8+ Shikimates and Phenylpropanoids 0.990 Phenolic acids (C6-C1) 0.976 Simple phenolic acids 0.939 Benzenoids 0.999 Benzene and substituted derivatives 0.999 Benzoic acids and derivatives 0.994 Benzoic acid esters 0.982 Benzoic acid esters 0.982 Organic compounds; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Benzoic acid esters; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 363.108 559 9.317 731128643090104221 731117792035491210 5939 +1 C14H18N4O7S [M - H2O + Na]+ C14H16N4NaO6S+ Amino acids and Peptides 0.390 Histidine alkaloids 0.166 Imidazole alkaloids 0.170 Benzenoids 0.986 Benzene and substituted derivatives 0.979 Benzoic acids and derivatives 0.964 Benzoic acids and derivatives 0.964 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Sulfonyls; Carboxylic acids; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 391.068 559 9.318 731128677214961949 731117792073239950 5940 +1 C14H10O4 [M + H]+ C14H11O4+ Shikimates and Phenylpropanoids 0.994 Phenolic acids (C6-C1) 0.981 Simple phenolic acids 0.766 Phenylpropanoids and polyketides 0.651 Depsides and depsidones 0.942 Depsides and depsidones 0.942 Organic compounds; Benzoic acids and derivatives; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Benzoic acid esters; Depsides and depsidones; Benzene and substituted derivatives; Phenol esters; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 243.065 559 9.318 731128659653410938 731117792110988690 5941 +1 C20H25NO8 [M + H]+ C20H26NO8+ Amino acids and Peptides 0.863 Cyclic polyketides 0.445 3-Spirotetramic acids 0.901 Benzenoids 0.995 Benzene and substituted derivatives 0.995 Benzoic acids and derivatives 0.951 Benzoic acid esters 0.833 Benzoic acid esters 0.833 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Benzoic acids and derivatives; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Cyclic alcohols and derivatives; Benzoic acid esters; Secondary alcohols; Secondary carboxylic acid amides; Tertiary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Pyrrolidine-2-ones; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 408.166 559 9.318 731128654980956206 731117792152931734 5942 +1 C18H18O8 [M + Na]+ C18H18NaO8+ Shikimates and Phenylpropanoids 0.989 Phenolic acids (C6-C1) 0.939 Simple phenolic acids 0.894 Benzenoids 0.997 Benzene and substituted derivatives 0.996 Benzoic acids and derivatives 0.980 Benzoic acid esters 0.959 Benzoic acid esters 0.959 Organic compounds; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Benzoic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 385.090 559 9.319 731128648928575433 731117792190680474 5943 +1 C18H18O8 [M + H3N + H]+ C18H22NO8+ Shikimates and Phenylpropanoids 0.958 Phenolic acids (C6-C1) 0.882 Simple phenolic acids 0.841 Benzenoids 0.999 Benzene and substituted derivatives 0.998 Benzoic acids and derivatives 0.983 Benzoic acid esters 0.967 Benzoic acid esters 0.967 Organic compounds; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Benzoic acid esters; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 380.135 559 9.319 731128651050893309 731117792232623518 5944 +4 C20H13F3N2O3 [M + H]+ C20H14F3N2O3+ Alkaloids 0.735 Anthranilic acid alkaloids 0.141 Chalcones 0.083 Benzenoids 0.994 Benzene and substituted derivatives 0.840 Trifluoromethylbenzenes 0.531 Trifluoromethylbenzenes 0.531 Organic compounds; Organoheterocyclic compounds; Ketones; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Alkyl fluorides; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Alkyl halides; Aryl ketones; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Trifluoromethylbenzenes; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 387.096 559 9.320 731128670541824207 731117792270372258 5945 +1 C21H26O6 [M + Na]+ C21H26NaO6+ Polyketides 0.749 Lignans 0.141 Zearalenones 0.169 Benzenoids 0.901 Phenol ethers 0.683 Anisoles 0.667 Anisoles 0.667 Organic compounds; Organoheterocyclic compounds; Lactones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 397.163 559 9.321 731128674568356092 731117792308120998 5946 +1 C19H26N2O5 [M + H]+ C19H27N2O5+ Amino acids and Peptides 0.318 Coumarins 0.122 Simple coumarins 0.031 Benzenoids 0.964 Phenol ethers 0.786 Anisoles 0.740 Anisoles 0.740 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 363.192 559 9.323 731128656755146839 731117792345869738 5947 +1 C17H19NO4 [M + H]+ C17H20NO4+ Alkaloids 0.571 Lysine alkaloids 0.284 Piperidine alkaloids 0.304 Organoheterocyclic compounds 1.000 Benzodioxoles 0.991 Benzodioxoles 0.991 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 302.139 559 9.325 731128694977839554 731117792387812782 5948 +1 C22H18N2O3 [M + H]+ C22H19N2O3+ Amino acids and Peptides 0.853 Phenylpropanoids (C6-C3) 0.946 Cinnamic acid amides 0.795 Phenylpropanoids and polyketides 0.996 Cinnamic acids and derivatives 0.996 Cinnamic acid amides 0.889 Cinnamic acid amides 0.889 Organic compounds; Organoheterocyclic compounds; Styrenes; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Cinnamic acid esters; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 359.139 560 9.330 731128694482911671 731117792425561522 5949 +2 C22H28O6 [M + K]+ C22H28KO6+ Terpenoids 0.320 Lignans 0.328 Dibenzocyclooctadienes lignans 0.205 Benzenoids 0.601 Benzenoids 0.601 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 427.153 560 9.330 731128660714569862 731117792467504566 5950 +1 C22H28O6 [M + H3N + H]+ C22H32NO6+ Shikimates and Phenylpropanoids 0.999 Lignans 0.999 Furanoid lignans 0.948 Lignans, neolignans and related compounds 0.922 Furanoid lignans 0.733 Tetrahydrofuran lignans 0.743 7,7'-epoxylignans 0.824 7,7'-epoxylignans 0.824 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 7,7'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 406.223 560 9.330 731128689017733450 731117792547196350 5952 +1 C22H28O6 [M + Na]+ C22H28NaO6+ Shikimates and Phenylpropanoids 0.997 Lignans 0.992 Dibenzylbutane lignans 0.519 Lignans, neolignans and related compounds 0.895 Furanoid lignans 0.703 Furanoid lignans 0.703 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 411.179 560 9.331 731128696894636525 731117792589139394 5953 +1 C24H35NO6 [M + H]+ C24H36NO6+ Alkaloids 0.676 Tyrosine alkaloids 0.812 Isoquinoline alkaloids 0.237 Benzenoids 0.993 Phenol ethers 0.984 Anisoles 0.968 Anisoles 0.968 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Dialkyl ethers; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 434.255 560 9.331 731128666968277188 731117792673025482 5955 +1 C23H33NO2 [M + H]+ C23H34NO2+ Alkaloids 0.733 Tyrosine alkaloids 0.408 Isoquinoline alkaloids 0.166 Lipids and lipid-like molecules 0.669 Prenol lipids 0.813 Monoterpenoids 0.539 Aromatic monoterpenoids 0.540 Aromatic monoterpenoids 0.540 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Aromatic monoterpenoids; Phenols; Prenol lipids; Organonitrogen compounds; Organooxygen compounds; Monoterpenoids; Dialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Secondary amines; Aralkylamines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 356.259 560 9.331 731128675843424530 731117792635276742 5954 +1 C22H28O6 [M + H]+ C22H29O6+ Shikimates and Phenylpropanoids 0.999 Lignans 0.998 Furanoid lignans 0.874 Lignans, neolignans and related compounds 0.884 Furanoid lignans 0.432 Tetrahydrofuran lignans 0.551 7,7'-epoxylignans 0.635 7,7'-epoxylignans 0.635 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Phenylpropanes; 7,7'-epoxylignans; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 389.197 560 9.332 731128700505932335 731117792719162830 5956 +1 C15H13NO4 [M + H]+ C15H14NO4+ Alkaloids 0.527 Coumarins 0.124 Simple coumarins 0.100 Benzenoids 0.932 Benzenoids 0.932 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 272.092 560 9.333 731128704033342054 731117792756911570 5957 +1 C22H28O6 [M - H2O + H]+ C22H27O5+ Shikimates and Phenylpropanoids 0.999 Lignans 0.997 Furanoid lignans 0.841 Lignans, neolignans and related compounds 0.923 Furanoid lignans 0.853 Tetrahydrofuran lignans 0.570 7,7'-epoxylignans 0.587 7,7'-epoxylignans 0.587 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 371.186 560 9.333 731128682092937512 731117792798854614 5958 +1 C12H16O3 [M + H]+ C12H17O3+ Shikimates and Phenylpropanoids 0.863 Phenylpropanoids (C6-C3) 0.983 Cinnamic acids and derivatives 0.838 Benzenoids 0.999 Benzene and substituted derivatives 0.964 Methoxybenzenes 0.946 Dimethoxybenzenes 0.527 Dimethoxybenzenes 0.527 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 209.118 560 9.335 731128671531679962 731117792836603354 5959 +1 C29H31NO9 [M + H]+ C29H32NO9+ Polyketides 0.223 Flavonoids 0.031 Pyrrolidine alkaloids 0.004 Phenylpropanoids and polyketides 0.714 Aurone flavonoids 0.968 Aurone flavonoids 0.968 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ketones; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzofurans; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Aurone flavonoids; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Benzene and substituted derivatives; Phenol ethers; N-acyl-alpha amino acids; Pyrrolidine carboxylic acids; Benzenoids; N-acylpyrrolidines; Aryl ketones; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Coumarans; Proline and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 538.208 560 9.335 731128847050721012 731117792878546398 5960 +1 C36H45N3O10 [M + H]+ C36H46N3O10+ Amino acids and Peptides 0.501 Macrolides 0.226 Antimycins 0.057 Organic acids and derivatives 0.996 Carboxylic acids and derivatives 0.984 Amino acids, peptides, and analogues 0.512 Amino acids and derivatives 0.514 Amino acids and derivatives 0.514 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Vinylogous amides; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 680.318 560 9.335 731128711587283625 731117792920489442 5961 +2 C34H38N2O10 [M + H3N + H]+ C34H42N3O10+ Alkaloids 0.527 Tryptophan alkaloids 0.089 Simple coumarins 0.046 Benzenoids 0.939 Benzene and substituted derivatives 0.672 Benzoic acids and derivatives 0.527 Benzoic acids and derivatives 0.527 Organic compounds; Organoheterocyclic compounds; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 652.287 560 9.335 731128848187377419 731117792962432486 5962 +1 C29H39N5O9S2 [M + Na]+ C29H39N5NaO9S2+ Amino acids and Peptides 0.972 Oligopeptides 0.997 Linear peptides 0.391 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.995 Amino acids, peptides, and analogues 0.989 Peptides 0.704 Peptides 0.704 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Macrolactams; Alcohols and polyols; Lactams; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Thioethers; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Benzenoids; Dialkylthioethers; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 688.206 560 9.336 731128686522122555 731117793000181226 5963 +1 C34H38N2O10 [M + H]+ C34H39N2O10+ Polyketides 0.245 Tyrosine alkaloids 0.470 Isoquinoline alkaloids 0.230 Organic acids and derivatives 0.969 Carboxylic acids and derivatives 0.940 Amino acids, peptides, and analogues 0.630 Amino acids and derivatives 0.631 Amino acids and derivatives 0.631 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 635.261 560 9.336 731128691676922215 731117793042124270 5964 +1 C24H24O8 [M + H]+ C24H25O8+ Shikimates and Phenylpropanoids 0.999 Isoflavonoids 0.960 Rotenoids 0.894 Phenylpropanoids and polyketides 0.984 Isoflavonoids 0.976 Rotenoids 0.863 Rotenones 0.837 Rotenones 0.837 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Pyranones and derivatives; Isoflavones; Monocarboxylic acids and derivatives; Rotenoids; Carbonyl compounds; Phenol ethers; Benzenoids; Isoflavonoids; Isoflav-2-enes; 1-benzopyrans; Rotenones; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 441.155 560 9.336 731128696122884557 731117793079873010 5965 +1 C34H38N2O10 [M + Na]+ C34H38N2NaO10+ Alkaloids 0.281 Tyrosine alkaloids 0.161 Isoquinoline alkaloids 0.083 Benzenoids 0.988 Phenol ethers 0.845 Anisoles 0.736 Anisoles 0.736 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dihydropyridines; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Vinylogous amides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 657.242 560 9.337 731128692805190002 731117793117621750 5966 +1 C36H30N10O2 [M + K]+ C36H30KN10O2+ Alkaloids 0.705 Tryptophan alkaloids 0.124 Pyrroloindole alkaloids 0.046 Organic acids and derivatives 0.656 Carboxylic acids and derivatives 0.584 Amino acids, peptides, and analogues 0.571 Amino acids and derivatives 0.570 Amino acids and derivatives 0.570 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrimidines and pyrimidine derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Aminopyrimidines and derivatives; Diazines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Imidolactams; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 673.216 560 9.337 731128692989739397 731117793155370490 5967 +1 C14H14N2O4 [M + H]+ C14H15N2O4+ Amino acids and Peptides 0.422 Small peptides 0.030 Cinnamic acid amides 0.019 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.993 Amino acids, peptides, and analogues 0.794 Amino acids and derivatives 0.788 Alpha amino acids and derivatives 0.804 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Furans; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 275.103 560 9.338 731128697074991608 731117793193119230 5968 +1 C22H20N2O4 [M + H]+ C22H21N2O4+ Shikimates and Phenylpropanoids 0.499 Anthranilic acid alkaloids 0.110 Simple coumarins 0.067 Benzenoids 0.999 Benzene and substituted derivatives 0.957 Benzene and substituted derivatives 0.957 Organic compounds; Organoheterocyclic compounds; Lactams; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Vinylogous acids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 377.150 560 9.340 731128779409179926 731117793230867970 5969 +1 C17H19NO5 [M + Na]+ C17H19NNaO5+ Alkaloids 0.509 Phenylpropanoids (C6-C3) 0.388 Cinnamic acid amides 0.382 Phenylpropanoids and polyketides 0.571 Cinnamic acids and derivatives 0.617 Cinnamic acids and derivatives 0.617 Organic compounds; Organoheterocyclic compounds; Styrenes; Phenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 340.116 560 9.341 731128714426827466 731117793268616710 5970 +1 C14H17NO2 [M + H]+ C14H18NO2+ Alkaloids 0.673 Lysine alkaloids 0.463 Piperidine alkaloids 0.605 Organoheterocyclic compounds 0.913 Piperidines 0.878 Piperidinones 0.663 Piperidinones 0.663 Organic compounds; Organoheterocyclic compounds; Ketones; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Piperidinones; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 232.134 561 9.342 731128696508760547 731117793310559754 5971 +1 C15H13NO [M + H]+ C15H14NO+ Alkaloids 0.811 Flavonoids 0.169 Chalcones 0.122 Benzenoids 0.997 Benzene and substituted derivatives 0.988 Benzoic acids and derivatives 0.582 Benzamides 0.620 Benzamides 0.620 Organic compounds; Benzoic acids and derivatives; Benzamides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 224.107 561 9.342 731128779933467937 731117793348308494 5972 +1 C17H19NO5 [M + H]+ C17H20NO5+ Alkaloids 0.955 Lysine alkaloids 0.906 Piperidine alkaloids 0.703 Organoheterocyclic compounds 0.998 Benzodioxoles 0.781 Benzodioxoles 0.781 Organic compounds; Organoheterocyclic compounds; Styrenes; Lactams; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid derivatives; Pyrrolidones; Acetals; Carboxylic acid imides; N-substituted carboxylic acid imides; Carbonyl compounds; Benzenoids; Pyrrolidine-2-ones; Dicarboximides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 318.134 561 9.342 731128693035876744 731117793386057234 5973 +1 C22H22N2O4 [M - H2O + H]+ C22H21N2O3+ Amino acids and Peptides 0.665 Small peptides 0.200 Dipeptides 0.150 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.995 Amino acids, peptides, and analogues 0.547 Amino acids and derivatives 0.542 Amino acids and derivatives 0.542 Organic compounds; Amino acids, peptides, and analogues; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 361.155 561 9.342 731128705916584573 731117793428000278 5974 +1 C13H11NO2 [M + H]+ C13H12NO2+ Alkaloids 0.950 Nicotinic acid alkaloids 0.262 Pyridine alkaloids 0.262 Benzenoids 0.989 Benzene and substituted derivatives 0.862 Benzene and substituted derivatives 0.862 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 214.087 561 9.343 731128848912992032 731117793465749018 5975 +1 C12H12O4 [M + H]+ C12H13O4+ Shikimates and Phenylpropanoids 0.978 Coumarins 0.904 Simple coumarins 0.547 Phenylpropanoids and polyketides 0.880 Coumarins and derivatives 0.701 Coumarins and derivatives 0.701 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Coumarins and derivatives; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Pyranones and derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 221.081 561 9.344 731128713470526143 731117793545440802 5977 +1 C22H22N2O4 [M - H2O + Na]+ C22H20N2NaO3+ Alkaloids 0.633 Anthranilic acid alkaloids 0.208 Benzodiazepine alkaloids 0.065 Benzenoids 0.998 Benzene and substituted derivatives 0.968 Anilides 0.734 Anilides 0.734 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Anilides; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-arylamides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 383.137 561 9.344 731128697108546051 731117793583189542 5978 +3 C24H22N2O4 [M + Na]+ C24H22N2NaO4+ Alkaloids 0.806 Anthranilic acid alkaloids 0.488 Quinazoline alkaloids 0.042 Benzenoids 0.999 Phenol ethers 0.568 Phenol ethers 0.568 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 425.148 561 9.344 731128700673704510 731117793662881326 5980 +1 C17H21NO4 [M + Na]+ C17H21NNaO4+ Alkaloids 0.958 Tyrosine alkaloids 0.748 Isoquinoline alkaloids 0.124 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbonyl compounds 0.770 Ketones 0.729 Alkyl-phenylketones 0.612 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Benzamides; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl ketones; Aryl alkyl ketones; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Phenylketones; Alkyl-phenylketones; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 326.137 561 9.344 731128851819644727 731117793620938282 5979 +1 C13H23NO2 [M + H]+ C13H24NO2+ Terpenoids 0.460 Pseudoalkaloids (transamidation) 0.112 Piperidine alkaloids 0.047 Organoheterocyclic compounds 0.834 Furans 0.833 Furans 0.833 Organic compounds; Organoheterocyclic compounds; Furans; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Dialkylamines; Amines; Secondary amines; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 226.181 561 9.345 731128693384003998 731117793700630066 5981 +1 C17H21NO4 [M + H]+ C17H22NO4+ Alkaloids 0.991 Lysine alkaloids 0.991 Piperidine alkaloids 0.982 Organoheterocyclic compounds 0.993 Benzodioxoles 0.979 Benzodioxoles 0.979 Organic compounds; Organoheterocyclic compounds; Styrenes; Ketones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 304.155 561 9.346 731128693937652129 731117793742573110 5982 +1 C22H22N2O4 [M + H]+ C22H23N2O4+ Alkaloids 0.440 Small peptides 0.108 Piperidine alkaloids 0.032 Organic acids and derivatives 0.978 Carboxylic acids and derivatives 0.956 Amino acids, peptides, and analogues 0.631 Amino acids and derivatives 0.631 Amino acids and derivatives 0.631 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Piperidinecarboxylic acids and derivatives; Benzene and substituted derivatives; Piperidinecarboxylic acids; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 379.166 561 9.346 731128701445456475 731117793780321850 5983 +1 C22H22N2O4 [M + Na]+ C22H22N2NaO4+ Alkaloids 0.930 Tryptophan alkaloids 0.285 Benzodiazepine alkaloids 0.040 Organoheterocyclic compounds 0.965 Indoles and derivatives 0.556 Indoles 0.553 3-alkylindoles 0.595 3-alkylindoles 0.595 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Indoles and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Indoles; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; 3-alkylindoles; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 401.148 561 9.346 731128715148247788 731117793855819330 5985 +2 C37H42F2N8O4 [M + Na]+ C37H42F2N8NaO4+ Alkaloids 0.862 Tryptophan alkaloids 0.136 Tropane alkaloids 0.046 Organic acids and derivatives 0.890 Carboxylic acids and derivatives 0.866 Amino acids, peptides, and analogues 0.841 Amino acids and derivatives 0.840 Amino acids and derivatives 0.840 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrimidines and pyrimidine derivatives; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Aminopyrimidines and derivatives; Diazines; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aryl halides; Imidolactams; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 723.319 561 9.346 731128722916098850 731117793893568070 5986 +1 C13H12N2O2 [M + H]+ C13H13N2O2+ Alkaloids 0.753 Small peptides 0.300 Benzodiazepine alkaloids 0.388 Organic acids and derivatives 0.898 Carboxylic acids and derivatives 0.884 Amino acids, peptides, and analogues 0.706 Amino acids and derivatives 0.703 Amino acids and derivatives 0.703 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Lactams; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 229.098 561 9.346 731128852935329613 731117793818070590 5984 +1 C14H17NO2 [M - H2O + H]+ C14H16NO+ Alkaloids 0.902 Ornithine alkaloids 0.412 Tropane alkaloids 0.668 Organoheterocyclic compounds 0.854 Piperidines 0.946 Piperidinecarboxylic acids and derivatives 0.682 Piperidinecarboxylic acids 0.617 Piperidinecarboxylic acids 0.617 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Piperidinecarboxylic acids and derivatives; Benzene and substituted derivatives; Piperidinecarboxylic acids; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 214.123 561 9.347 731128694289973677 731117793931316810 5987 +1 C12H14O3 [M + H]+ C12H15O3+ Shikimates and Phenylpropanoids 0.722 Phenylpropanoids (C6-C3) 0.934 Cinnamic acids and derivatives 0.801 Benzenoids 0.995 Phenol ethers 0.981 Anisoles 0.977 Anisoles 0.977 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 207.102 561 9.351 731128783905473857 731117794011008594 5989 +1 C31H36N2O7 [M + H]+ C31H37N2O7+ Shikimates and Phenylpropanoids 0.354 Anthranilic acid alkaloids 0.105 Isoquinoline alkaloids 0.113 Phenylpropanoids and polyketides 0.344 Cinnamic acids and derivatives 0.535 Cinnamic acids and derivatives 0.535 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 549.260 561 9.352 731128712673608372 731117794048757334 5990 +1 C39H41N3O7 [M + Na]+ C39H41N3NaO7+ Amino acids and Peptides 0.121 Small peptides 0.062 Dipeptides 0.042 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.997 Amino acids, peptides, and analogues 0.765 Amino acids and derivatives 0.758 Phenylalanine and derivatives 0.871 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Benzoic acids and derivatives; Benzamides; Hippuric acids and derivatives; Phenethylamines; Amphetamines and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Dialkyl ethers; N-acyl-alpha amino acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Fatty Acyls; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 686.286 561 9.353 731128697137906190 731117794086506074 5991 +1 C32H38N2O7 [M + H]+ C32H39N2O7+ Shikimates and Phenylpropanoids 0.239 Coumarins 0.177 Simple coumarins 0.093 Benzenoids 0.986 Phenols 0.513 Phenols 0.513 Organic compounds; Organoheterocyclic compounds; Ketones; Phenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 563.276 561 9.355 731128722974819117 731117794124254814 5992 +1 C25H29NO6 [M + H]+ C25H30NO6+ Shikimates and Phenylpropanoids 0.782 Coumarins 0.551 Simple coumarins 0.256 Organoheterocyclic compounds 0.933 Benzopyrans 0.645 1-benzopyrans 0.634 1-benzopyrans 0.634 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 440.207 562 9.359 731128700749201989 731117794166197858 5993 +1 C20H23NO5 [M + H]+ C20H24NO5+ Shikimates and Phenylpropanoids 0.283 Coumarins 0.294 Piperidine alkaloids 0.121 Organoheterocyclic compounds 0.976 Benzopyrans 0.600 1-benzopyrans 0.618 1-benzopyrans 0.618 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Pyranones and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; 1-benzopyrans; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 358.165 562 9.360 731128714665902805 731117794208140902 5994 +1 C16H19NO5 [M + H]+ C16H20NO5+ Alkaloids 0.863 Ornithine alkaloids 0.565 Pyrrolidine alkaloids 0.562 Benzenoids 0.965 Phenol ethers 0.885 Anisoles 0.871 Anisoles 0.871 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 306.134 562 9.361 731128727873766213 731117794245889642 5995 +1 C15H19NO2 [M + H]+ C15H20NO2+ Alkaloids 0.758 Lysine alkaloids 0.816 Piperidine alkaloids 0.887 Phenylpropanoids and polyketides 0.880 Cinnamic acids and derivatives 0.957 Cinnamic acids and derivatives 0.957 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 246.149 562 9.361 731128715689313014 731117794287832686 5996 +1 C30H27N3O5 [M + H]+ C30H28N3O5+ Alkaloids 0.948 Tryptophan alkaloids 0.903 Carbazole alkaloids 0.092 Organic acids and derivatives 0.991 Carboxylic acids and derivatives 0.974 Amino acids, peptides, and analogues 0.535 Amino acids and derivatives 0.534 Amino acids and derivatives 0.534 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Isoindoles; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Isoindoles and derivatives; Isoindolones; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Isoindolines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phthalimides; Chemical entities 510.203 562 9.364 731128807162889704 731117794325581426 5997 +1 C23H28N2O [M + H]+ C23H29N2O+ Alkaloids 0.967 Tryptophan alkaloids 0.622 Hapalindole alkaloids 0.164 Organoheterocyclic compounds 0.997 Indoles and derivatives 0.691 Indoles 0.605 Indoles 0.605 Organic compounds; Organoheterocyclic compounds; Pyrroles; Indoles and derivatives; Organonitrogen compounds; Organooxygen compounds; Benzenoids; Indoles; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 349.228 562 9.365 731128706721890952 731117794367524470 5998 +1 C33H36N2O9 [M + H]+ C33H37N2O9+ Polyketides 0.341 Tyrosine alkaloids 0.125 Isoquinoline alkaloids 0.135 Benzenoids 0.992 Phenol ethers 0.923 Anisoles 0.912 Anisoles 0.912 Organic compounds; Organoheterocyclic compounds; Furans; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 605.250 562 9.369 731128730952385371 731117794443021950 6000 +1 C33H36N2O9 [M + Na]+ C33H36N2NaO9+ Amino acids and Peptides 0.609 Chromanes 0.070 Azaphilones 0.021 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.991 Amino acids, peptides, and analogues 0.786 Amino acids and derivatives 0.787 Alpha amino acids and derivatives 0.601 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ketones; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Dihydropyridines; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Tertiary carboxylic acid amides; Carbonyl compounds; Hydropyridines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cyclic ketones; Vinylogous amides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 627.232 562 9.370 731128737503888253 731117794522713734 6002 +1 C28H29NO8 [M + H]+ C28H30NO8+ Polyketides 0.213 Flavonoids 0.011 Pyrrolidine alkaloids 0.002 Phenylpropanoids and polyketides 0.744 Aurone flavonoids 0.986 Aurone flavonoids 0.986 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ketones; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzofurans; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Aurone flavonoids; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Benzene and substituted derivatives; Phenol ethers; N-acyl-alpha amino acids; Pyrrolidine carboxylic acids; Benzenoids; N-acylpyrrolidines; Aryl ketones; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Coumarans; Proline and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 508.197 562 9.370 731128766209705115 731117794484964994 6001 +1 C15H15NO3 [M + H]+ C15H16NO3+ Amino acids and Peptides 0.790 Phenylpropanoids (C6-C3) 0.965 Cinnamic acid amides 0.995 Phenylpropanoids and polyketides 0.969 Cinnamic acids and derivatives 0.993 Cinnamic acid amides 0.977 Cinnamic acid amides 0.977 Organic compounds; Organoheterocyclic compounds; Styrenes; Furans; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 258.113 562 9.374 731128808085636596 731117794648542866 6005 +1 C35H43N3O9 [M + H]+ C35H44N3O9+ Amino acids and Peptides 0.508 Macrolides 0.388 Antimycins 0.055 Benzenoids 0.878 Benzene and substituted derivatives 0.734 Benzene and substituted derivatives 0.734 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Vinylogous amides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 650.308 562 9.374 731128734035198833 731117794686291606 6006 +1 C15H19NO2 [M + Na]+ C15H19NNaO2+ Alkaloids 0.924 Lysine alkaloids 0.819 Piperidine alkaloids 0.823 Benzenoids 0.948 Benzene and substituted derivatives 0.513 Benzene and substituted derivatives 0.513 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 268.131 563 9.375 731128743149421514 731117794765983390 6008 +3 C15H11ClFN3O3 [M + Na]+ C15H11ClFN3NaO3+ Alkaloids 0.689 Anthranilic acid alkaloids 0.473 Benzodiazepine alkaloids 0.277 Benzenoids 0.998 Phenol ethers 0.977 Anisoles 0.940 Anisoles 0.940 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Pyrimidines and pyrimidine derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Aniline and substituted anilines; Organooxygen compounds; Aryl chlorides; Aryl fluorides; Fluorobenzenes; Monocarboxylic acids and derivatives; Diazines; Organochlorides; Organofluorides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 358.038 563 9.375 731128714955309794 731117794803732130 6009 +1 C16H16N2O6S [M + K]+ C16H16KN2O6S+ Shikimates and Phenylpropanoids 0.621 Phenylpropanoids (C6-C3) 0.459 Cinnamic acids and derivatives 0.110 Phenylpropanoids and polyketides 0.444 Cinnamic acids and derivatives 0.559 Cinnamic acids and derivatives 0.559 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Benzenesulfonamides; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organosulfonic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Cinnamic acids and derivatives; Carboxylic acid derivatives; Sulfonyls; Organosulfonamides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Benzenesulfonyl compounds; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 403.036 563 9.376 731128742591579060 731117794883423914 6011 +2 C17H17ClO5 [M + K]+ C17H17ClKO5+ Polyketides 0.761 Chromanes 0.395 Griseofulvins 0.344 Benzenoids 0.969 Phenol ethers 0.747 Anisoles 0.638 Anisoles 0.638 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organooxygen compounds; Aryl chlorides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Organochlorides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 375.041 563 9.376 731128789802665342 731117794841480870 6010 +1 C15H15NO3 [M + Na]+ C15H15NNaO3+ Amino acids and Peptides 0.630 Phenylpropanoids (C6-C3) 0.784 Cinnamic acid amides 0.868 Phenylpropanoids and polyketides 0.575 Cinnamic acids and derivatives 0.571 Cinnamic acids and derivatives 0.571 Organic compounds; Organoheterocyclic compounds; Styrenes; Furans; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 280.095 563 9.376 731128717530612492 731117794921172654 6012 +1 C16H10ClN3O5 [M + H]+ C16H11ClN3O5+ Alkaloids 0.644 Anthranilic acid alkaloids 0.103 Simple coumarins 0.021 Benzenoids 0.985 Phenol ethers 0.718 Phenol ethers 0.718 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl chlorides; Diazines; Organochlorides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 360.038 563 9.378 731128733007594342 731117795000864438 6014 +1 C12H21N2O3S [M + H]+ C12H22N2O3S+ Amino acids and Peptides 0.352 Oligopeptides 0.031 Piperidine alkaloids 0.018 Organoheterocyclic compounds 1.000 Benzodioxoles 0.959 Benzodioxoles 0.959 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 274.135 563 9.378 731128751546418223 731117795059584698 6015 +1 C18H13NO5 [M + H]+ C18H14NO5+ Alkaloids 1.000 Tyrosine alkaloids 0.984 Aporphine alkaloids 0.914 Alkaloids and derivatives 0.799 Aristolactams 0.882 Aristolactams 0.882 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Phenanthrenes and derivatives; Alkyl aryl ethers; Phenols; Anisoles; Lactams; Indoles and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Isoindolones; Phenol ethers; Benzenoids; Aristolactams; Phenanthrols; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 324.087 563 9.379 731128738065925000 731117795097333438 6016 +1 C16H17NO3 [M + H]+ C16H18NO3+ Alkaloids 0.832 Lysine alkaloids 0.635 Piperidine alkaloids 0.657 Organoheterocyclic compounds 1.000 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 272.129 563 9.379 731128718763737878 731117795156053698 6017 +1 C16H17NO3 [M + Na]+ C16H17NNaO3+ Alkaloids 0.718 Anthranilic acid alkaloids 0.125 Anthranillic acid derivatives 0.125 Benzenoids 0.990 Benzene and substituted derivatives 0.971 Anilides 0.858 Aromatic anilides 0.606 Aromatic anilides 0.606 Organic compounds; Benzamides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Anilides; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Aromatic anilides; Chemical entities 294.111 563 9.380 731128791300031889 731117795239939786 6019 +1 C30H34N2O4 [M + H]+ C30H35N2O4+ Alkaloids 0.699 Lysine alkaloids 0.201 Piperidine alkaloids 0.306 Organoheterocyclic compounds 0.999 Benzodioxoles 0.913 Benzodioxoles 0.913 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Piperidines; Indoles and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 487.260 563 9.384 731128752762766394 731117795281882830 6020 +1 C12H8O3 [M + H]+ C12H9O3+ Shikimates and Phenylpropanoids 0.790 Styrylpyrones 0.221 Kavalactones and derivatives 0.224 Organoheterocyclic compounds 0.994 Benzodioxoles 0.981 Benzodioxoles 0.981 Organic compounds; Organoheterocyclic compounds; Aldehydes; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 201.055 563 9.386 731128743027786687 731117795319631570 6021 +1 C12H14O4 [M + H]+ C12H15O4+ Shikimates and Phenylpropanoids 0.517 Coumarins 0.642 Simple coumarins 0.283 Organoheterocyclic compounds 0.869 Benzopyrans 0.582 Benzopyrans 0.582 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 223.097 563 9.387 731128748547490813 731117795361574614 6022 +1 C22H28O8 [M + Na]+ C22H28NaO8+ Polyketides 0.474 Lignans 0.733 Dibenzocyclooctadienes lignans 0.064 Benzenoids 0.980 Phenol ethers 0.961 Anisoles 0.952 Anisoles 0.952 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 443.168 563 9.387 731128750489453576 731117795399323354 6023 +1 C30H34N2O4 [M + Na]+ C30H34N2NaO4+ Alkaloids 0.850 Tyrosine alkaloids 0.482 Isoquinoline alkaloids 0.340 Organic acids and derivatives 0.828 Carboxylic acids and derivatives 0.808 Amino acids, peptides, and analogues 0.632 Amino acids and derivatives 0.633 Amino acids and derivatives 0.633 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 509.242 563 9.390 731128753794565189 731117795437072094 6024 +1 C14H20O5 [M + H]+ C14H21O5+ Shikimates and Phenylpropanoids 0.749 Phenylpropanoids (C6-C3) 0.192 Cinnamic acids and derivatives 0.150 Benzenoids 0.995 Phenol ethers 0.982 Anisoles 0.966 Anisoles 0.966 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 269.139 563 9.391 731128754952193124 731117795479015138 6025 +2 C25H20F2N6O3 [M + Na]+ C25H20F2N6NaO3+ Alkaloids 0.879 Anthranilic acid alkaloids 0.098 Pyrrole alkaloids 0.012 Benzenoids 0.999 Benzene and substituted derivatives 0.990 Anilides 0.575 Aromatic anilides 0.625 Aromatic anilides 0.625 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Pyrimidines and pyrimidine derivatives; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Benzamides; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Anilides; Benzoyl derivatives; Organooxygen compounds; Azoles; Carboxylic acid amides; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Diazines; Organofluorides; Secondary carboxylic acid amides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Aromatic anilides; Phenoxy compounds; Chemical entities 513.145 563 9.392 731128727450141498 731117795516763878 6026 +1 C18H18N3O5 [M + H]+ C18H19N3O5+ Alkaloids 0.918 Histidine alkaloids 0.123 Imidazole alkaloids 0.122 Organoheterocyclic compounds 0.992 Benzodioxoles 0.943 Benzodioxoles 0.943 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Organic carbonic acids and derivatives; Ureas; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 357.134 564 9.392 731128740821582750 731117795558706922 6027 +1 C16H19NO3 [M + H]+ C16H20NO3+ Alkaloids 0.320 Lysine alkaloids 0.497 Piperidine alkaloids 0.745 Organoheterocyclic compounds 0.998 Benzodioxoles 0.992 Benzodioxoles 0.992 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 274.144 564 9.393 731128762397082752 731117795596455662 6028 +1 C14H16O3 [M + H]+ C14H17O3+ Terpenoids 0.709 Sesquiterpenoids 0.795 Naphthoquinones 0.094 Benzenoids 0.566 Benzenoids 0.566 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 233.118 564 9.394 731128753899422796 731117795634204402 6029 +1 C14H18O4 [M + H]+ C14H19O4+ Shikimates and Phenylpropanoids 0.470 Phenylpropanoids (C6-C3) 0.245 Cinnamic acids and derivatives 0.160 Benzenoids 0.941 Phenol ethers 0.811 Anisoles 0.786 Anisoles 0.786 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 251.128 564 9.396 731128763651179659 731117795671953142 6030 +1 C22H28O7 [M + H]+ C22H29O7+ Shikimates and Phenylpropanoids 0.998 Lignans 0.996 Furanoid lignans 0.759 Lignans, neolignans and related compounds 0.916 Furanoid lignans 0.865 Tetrahydrofuran lignans 0.682 7,7'-epoxylignans 0.868 7,7'-epoxylignans 0.868 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 405.192 564 9.397 731128777920201983 731117795709701882 6031 +1 C16H21NO4 [M + H]+ C16H22NO4+ Alkaloids 0.991 Lysine alkaloids 0.914 Piperidine alkaloids 0.916 Organoheterocyclic compounds 0.982 Benzodioxoles 0.939 Benzodioxoles 0.939 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 292.155 564 9.399 731128744416101333 731117795785199362 6033 +1 C22H26O7 [M + H]+ C22H27O7+ Shikimates and Phenylpropanoids 0.996 Lignans 0.997 Furanoid lignans 0.641 Lignans, neolignans and related compounds 0.868 Furanoid lignans 0.506 Furanoid lignans 0.506 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 403.176 564 9.399 731128844416698066 731117795827142406 6034 +1 C16H15NO3 [M + H]+ C16H16NO3+ Alkaloids 0.820 Lysine alkaloids 0.894 Piperidine alkaloids 0.857 Organoheterocyclic compounds 0.999 Benzodioxoles 0.995 Benzodioxoles 0.995 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 270.113 564 9.399 731128756525057135 731117795906834190 6036 +1 C16H15NO3 [M + Na]+ C16H15NNaO3+ Alkaloids 0.855 Anthranilic acid alkaloids 0.185 Simple coumarins 0.083 Benzenoids 0.986 Phenol ethers 0.541 Phenol ethers 0.541 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 292.095 564 9.401 731128766478140582 731117796032663322 6039 +1 C14H17NO [M + H]+ C14H18NO+ Amino acids and Peptides 0.610 Phenylpropanoids (C6-C3) 0.841 Cinnamic acid amides 0.737 Phenylpropanoids and polyketides 0.996 Cinnamic acids and derivatives 0.999 Cinnamic acids and derivatives 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 216.139 564 9.401 731128745057829861 731117796074606366 6040 +1 C11H18FNO2 [M + Na]+ C11H18FNNaO2+ Fatty acids 0.796 Fatty amides 0.233 N-acyl amines 0.105 Lipids and lipid-like molecules 0.567 Fatty Acyls 0.641 Fatty Acyls 0.641 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Alkyl fluorides; Carboxylic acid derivatives; Organofluorides; Secondary carboxylic acid amides; Carbonyl compounds; Alkyl halides; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 238.121 564 9.404 731128757917566074 731117796192046890 6043 +2 C7H16N6O2 [M + Na]+ C7H16N6NaO2+ Amino acids and Peptides 0.377 Small peptides 0.640 Aminoacids 0.374 Organic nitrogen compounds 0.999 Organonitrogen compounds 0.993 Guanidines 0.573 Guanidines 0.573 Organic compounds; Organonitrogen compounds; Organooxygen compounds; Guanidines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 239.124 564 9.404 731128745225602026 731117796233989934 6044 +1 C16H9NO3 [M + H]+ C16H10NO3+ Alkaloids 0.998 Tyrosine alkaloids 0.995 Isoquinoline alkaloids 0.757 Organoheterocyclic compounds 1.000 Quinolines and derivatives 0.783 Benzoquinolines 0.892 Phenanthridines and derivatives 0.691 Phenanthridines and derivatives 0.691 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Pyridines and derivatives; Phenanthridines and derivatives; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; Quinolines and derivatives; Acetals; Benzoquinolines; Benzenoids; Isoquinolines and derivatives; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 264.066 564 9.404 731128770932491487 731117796271738674 6045 +1 C15H24O3 [M - H2O + H]+ C15H23O2+ Terpenoids 0.981 Sesquiterpenoids 0.927 Caryophyllane sesquiterpenoids 0.142 Lipids and lipid-like molecules 0.627 Prenol lipids 0.637 Prenol lipids 0.637 Organic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 235.170 565 9.412 731128746110600173 731117796309487414 6046 +1 C15H21NO2 [M + H]+ C15H22NO2+ Alkaloids 0.895 Pseudoalkaloids (transamidation) 0.676 Piperidine alkaloids 0.658 Benzenoids 0.791 Benzene and substituted derivatives 0.680 Benzene and substituted derivatives 0.680 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 248.165 565 9.412 731128746899129330 731117796347236154 6047 +3 C11H22N2O6S [M + Na]+ C11H22N2NaO6S+ Amino acids and Peptides 0.758 Small peptides 0.673 Aminoglycosides 0.216 Organic acids and derivatives 0.945 Carboxylic acids and derivatives 0.828 Amino acids, peptides, and analogues 0.712 Amino acids and derivatives 0.708 Amino acids 0.519 Organic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acids; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 333.110 565 9.412 731128750564951063 731117796384984894 6048 +1 C20H20O5 [M + H]+ C20H21O5+ Shikimates and Phenylpropanoids 0.996 Lignans 0.916 Neolignans 0.437 Lignans, neolignans and related compounds 0.586 Lignans, neolignans and related compounds 0.586 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Catechols; Ethers; Organooxygen compounds; Benzenediols; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 341.139 565 9.415 731128834430060175 731117796422733634 6049 +1 C22H26O7 [M + H3N + H]+ C22H30NO7+ Shikimates and Phenylpropanoids 0.997 Lignans 0.996 Furanoid lignans 0.763 Lignans, neolignans and related compounds 0.908 Furanoid lignans 0.635 Furanoid lignans 0.635 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 420.203 565 9.416 731128877446842399 731117796460482374 6050 +1 C22H26O7 [M + Na]+ C22H26NaO7+ Shikimates and Phenylpropanoids 0.796 Lignans 0.358 Rotenoids 0.278 Benzenoids 0.988 Phenol ethers 0.833 Anisoles 0.835 Anisoles 0.835 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 425.158 565 9.416 731128882182211650 731117796498231114 6051 +1 C23H35NO7 [M + H]+ C23H36NO7+ Polyketides 0.461 Linear polyketides 0.461 Open-chain polyketides 0.364 Benzenoids 0.617 Phenol ethers 0.572 Phenol ethers 0.572 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 438.249 565 9.417 731128767686100145 731117796573728594 6053 +1 C23H32O7 [M + H]+ C23H33O7+ Shikimates and Phenylpropanoids 0.935 Lignans 0.890 Dibenzylbutane lignans 0.512 Lignans, neolignans and related compounds 0.545 Lignans, neolignans and related compounds 0.545 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 421.223 565 9.417 731128775621723380 731117796535979854 6052 +1 C17H19NO4 [M + Na]+ C17H19NNaO4+ Alkaloids 0.879 Phenylpropanoids (C6-C3) 0.835 Cinnamic acid amides 0.832 Phenylpropanoids and polyketides 0.610 Cinnamic acids and derivatives 0.672 Cinnamic acids and derivatives 0.672 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 324.121 565 9.417 731128847465957122 731117796611477334 6054 +1 C25H39NO7 [M + H]+ C25H40NO7+ Polyketides 0.819 Cyclic polyketides 0.695 Open-chain polyketides 0.605 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.791 Alkyl aryl ethers 0.544 Alkyl aryl ethers 0.544 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 466.281 565 9.418 731128889375443031 731117796657614682 6055 +1 C17H33N7O5S [M + H]+ C17H34N7O5S+ Alkaloids 0.507 Guanidine alkaloids 0.098 Cyclamides 0.342 Organic oxygen compounds 1.000 Organooxygen compounds 0.987 Ethers 0.752 Alkyl aryl ethers 0.757 Alkyl aryl ethers 0.757 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Tetrazoles; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Thioethers; Amines; Secondary amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 448.234 565 9.419 731128787411912023 731117796695363422 6056 +1 C23H33NO2 [M + H]+ C23H34NO2+ Alkaloids 0.701 Tyrosine alkaloids 0.333 Isoquinoline alkaloids 0.100 Benzenoids 0.951 Phenols 0.944 Benzenediols 0.640 Benzenediols 0.640 Organic compounds; Lipids and lipid-like molecules; Phenols; Prenol lipids; Organonitrogen compounds; Organooxygen compounds; Benzenediols; Benzene and substituted derivatives; Benzenoids; Amines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 356.259 565 9.421 731128793388795291 731117796733112162 6057 +1 C26H33NO4 [M + H]+ C26H34NO4+ Alkaloids 0.997 Tyrosine alkaloids 0.988 Isoquinoline alkaloids 0.952 Organoheterocyclic compounds 0.998 Tetrahydroisoquinolines 0.743 Tetrahydroisoquinolines 0.743 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Ethers; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Acetals; Dialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Secondary amines; Tetrahydroisoquinolines; Aralkylamines; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 424.249 565 9.421 731128769695171783 731117796775055206 6058 +1 C19H18O4 [M + H]+ C19H19O4+ Shikimates and Phenylpropanoids 0.996 Lignans 0.771 Neolignans 0.447 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.897 Alkyl aryl ethers 0.867 Alkyl aryl ethers 0.867 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzene and substituted derivatives; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 311.128 565 9.421 731128781858653483 731117796812803946 6059 +1 C27H27NO7 [M + H]+ C27H28NO7+ Alkaloids 0.294 Pseudoalkaloids (transamidation) 0.044 Depsides and depsidones 0.047 Benzenoids 0.998 Benzene and substituted derivatives 0.979 Benzoic acids and derivatives 0.510 Benzoic acids and derivatives 0.510 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Vinylogous acids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 478.187 565 9.422 731128906953771201 731117796850552686 6060 +1 C19H21NO4 [M + H]+ C19H22NO4+ Alkaloids 0.998 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Alkaloids and derivatives 0.520 Alkaloids and derivatives 0.520 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 328.155 566 9.426 731128793657230758 731117796888301426 6061 +1 C22H28O6 [M + Na]+ C22H28NaO6+ Shikimates and Phenylpropanoids 0.996 Lignans 0.993 Neolignans 0.933 Lignans, neolignans and related compounds 0.801 Lignans, neolignans and related compounds 0.801 Organic compounds; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Secondary alcohols; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Phenylpropanes; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 411.179 566 9.426 731128784547202380 731117796930244470 6062 +1 C31H36N2O10 [M + H]+ C31H37N2O10+ Amino acids and Peptides 0.745 Aromatic polyketides 0.288 Depsides and depsidones 0.398 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.993 Amino acids, peptides, and analogues 0.856 Amino acids and derivatives 0.852 N-acyl-alpha amino acids and derivatives 0.749 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ketones; Phenols; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Vinylogous acids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 597.245 566 9.429 731128803442542023 731117796967993210 6063 +1 C17H23NO2 [M + H]+ C17H24NO2+ Fatty acids 0.159 Fatty amides 0.673 N-acyl amines 0.516 Lipids and lipid-like molecules 0.632 Fatty Acyls 0.643 Fatty amides 0.750 N-acyl amines 0.748 N-acyl amines 0.748 Organic compounds; Lipids and lipid-like molecules; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 274.180 566 9.430 731128808547010044 731117797005741950 6064 +1 C20H25NO4 [M + H]+ C20H26NO4+ Alkaloids 0.453 Lysine alkaloids 0.584 Piperidine alkaloids 0.830 Organoheterocyclic compounds 0.980 Benzodioxoles 0.980 Benzodioxoles 0.980 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 344.186 566 9.435 731128778952000780 731117797043490690 6065 +1 C21H20O6 [M + H]+ C21H21O6+ Shikimates and Phenylpropanoids 0.957 Lignans 0.512 Neolignans 0.156 Benzenoids 0.991 Phenols 0.701 Methoxyphenols 0.531 Methoxyphenols 0.531 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 369.134 566 9.437 731128808710587911 731117797123182474 6067 +1 C29H35NO7 [M + H]+ C29H36NO7+ Alkaloids 0.856 Lysine alkaloids 0.415 Piperidine alkaloids 0.434 Organoheterocyclic compounds 0.995 Benzodioxoles 0.982 Benzodioxoles 0.982 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 510.249 567 9.443 731128840239171238 731117797160931214 6068 +1 C19H23NO3 [M + H]+ C19H24NO3+ Alkaloids 0.987 Lysine alkaloids 0.997 Piperidine alkaloids 0.999 Organoheterocyclic compounds 1.000 Benzodioxoles 0.880 Benzodioxoles 0.880 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 314.176 567 9.446 731128799990629820 731117797198679954 6069 +1 C28H43NO6 [M + H]+ C28H44NO6+ Polyketides 0.690 Macrolides 0.927 Open-chain polyketides 0.474 Phenylpropanoids and polyketides 0.540 Macrolides and analogues 0.802 Macrolides and analogues 0.802 Organic compounds; Organoheterocyclic compounds; Lactones; Ketones; Alcohols and polyols; Macrolides and analogues; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Cyclic ketones; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 490.317 567 9.446 731128820991510113 731117797240622998 6070 +1 C15H25NO2 [M + H]+ C15H26NO2+ Fatty acids 0.437 Lysine alkaloids 0.714 Piperidine alkaloids 0.403 Lipids and lipid-like molecules 0.508 Lipids and lipid-like molecules 0.508 Organic compounds; Lipids and lipid-like molecules; Lactams; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 252.196 567 9.446 731128848824911641 731117797316120478 6072 +1 C20H21NO5 [M + H]+ C20H22NO5+ Alkaloids 0.778 Anthranilic acid alkaloids 0.182 Chalcones 0.208 Benzenoids 0.998 Benzene and substituted derivatives 0.960 Methoxybenzenes 0.938 Dimethoxybenzenes 0.594 Dimethoxybenzenes 0.594 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Anilides; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; N-arylamides; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 356.150 567 9.446 731128852977272664 731117797353869218 6073 +1 C31H34N2O7 [M + H]+ C31H35N2O7+ Shikimates and Phenylpropanoids 0.608 Flavonoids 0.407 Simple coumarins 0.144 Organoheterocyclic compounds 0.980 Benzopyrans 0.786 1-benzopyrans 0.799 Chromones 0.578 Chromones 0.578 Organic compounds; Organoheterocyclic compounds; Pyrans; Ketones; Benzopyrans; Alkyl aryl ethers; Phenols; Anisoles; Chromones; Piperazines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; N-alkylpiperazines; 1-benzopyrans; Aralkylamines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 547.245 567 9.448 731128889086036044 731117797391617958 6074 +1 C14H11FN2O5 [M + K]+ C14H11FKN2O5+ Alkaloids 0.574 Anthranilic acid alkaloids 0.206 Simple coumarins 0.090 Benzenoids 0.971 Benzene and substituted derivatives 0.788 Halobenzenes 0.495 Fluorobenzenes 0.643 Fluorobenzenes 0.643 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Monocarboxylic acids and derivatives; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 345.030 567 9.451 731128875634903060 731117797433561002 6075 +1 C16H21NO3 [M + H]+ C16H22NO3+ Alkaloids 0.407 Lysine alkaloids 0.463 Piperidine alkaloids 0.660 Organoheterocyclic compounds 0.993 Benzodioxoles 0.987 Benzodioxoles 0.987 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 276.160 567 9.451 731128782059980087 731117797471309742 6076 +1 C17H19NO4 [M + H]+ C17H20NO4+ Alkaloids 0.980 Lysine alkaloids 0.981 Piperidine alkaloids 0.993 Organoheterocyclic compounds 1.000 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 302.139 567 9.452 731128788254967138 731117797513252786 6077 +1 C14H13NO2 [M + H]+ C14H14NO2+ Amino acids and Peptides 0.705 Phenylpropanoids (C6-C3) 0.973 Cinnamic acid amides 0.991 Phenylpropanoids and polyketides 0.952 Cinnamic acids and derivatives 0.981 Cinnamic acid amides 0.851 Cinnamic acid amides 0.851 Organic compounds; Organoheterocyclic compounds; Styrenes; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 228.102 567 9.453 731128788540179821 731117797551001526 6078 +1 C14H13NO2 [M + Na]+ C14H13NNaO2+ Amino acids and Peptides 0.864 Phenylpropanoids (C6-C3) 0.962 Cinnamic acid amides 0.989 Phenylpropanoids and polyketides 0.938 Cinnamic acids and derivatives 0.974 Cinnamic acid amides 0.911 Cinnamic acid amides 0.911 Organic compounds; Organoheterocyclic compounds; Styrenes; Furans; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 250.084 567 9.455 731128891225131117 731117797592944570 6079 +1 C20H22O5 [M + H]+ C20H23O5+ Shikimates and Phenylpropanoids 0.985 Lignans 0.693 Furanoid lignans 0.261 Benzenoids 0.996 Benzene and substituted derivatives 0.769 Methoxybenzenes 0.763 Dimethoxybenzenes 0.541 Dimethoxybenzenes 0.541 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cyclic ketones; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 343.155 567 9.457 731128815278868031 731117797630693310 6080 +1 C29H32N2O5 [M + H]+ C29H33N2O5+ Alkaloids 0.567 Tryptophan alkaloids 0.159 Cinnamic acid amides 0.096 Organoheterocyclic compounds 0.931 Piperidines 0.860 Phenylpiperidines 0.506 Phenylpiperidines 0.506 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Phenylpiperidines; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 489.239 567 9.458 731128896820332686 731117797672636354 6081 +1 C22H26O5 [M + H]+ C22H27O5+ Shikimates and Phenylpropanoids 0.995 Lignans 0.977 Furanoid lignans 0.715 Lignans, neolignans and related compounds 0.718 Furanoid lignans 0.764 Furanoid lignans 0.764 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 371.186 568 9.460 731128852578813762 731117797710385094 6082 +1 C16H19NO4 [M + K]+ C16H19KNO4+ Alkaloids 0.992 Lysine alkaloids 0.969 Piperidine alkaloids 0.774 Organoheterocyclic compounds 0.999 Benzodioxoles 0.985 Benzodioxoles 0.985 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Acetals; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 328.095 568 9.463 731128902012881060 731117797785882570 6083 +3 C7H9N3O3 [M + Na]+ C7H9N3NaO3+ Alkaloids 0.940 Nicotinic acid alkaloids 0.316 Pyridine alkaloids 0.317 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Ethers 0.841 Alkyl aryl ethers 0.858 Alkyl aryl ethers 0.858 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 206.053 568 9.464 731128817183082059 731117797827825614 6085 +1 C13H19F3N2O2 [M + H]+ C13H20F3N2O2+ Alkaloids 0.880 Lysine alkaloids 0.064 Aminoacids 0.020 Organic acids and derivatives 0.870 Carboxylic acids and derivatives 0.800 Amino acids, peptides, and analogues 0.534 Amino acids and derivatives 0.534 Amino acids and derivatives 0.534 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Alkyl fluorides; Carboxylic acid derivatives; Organofluorides; Tertiary carboxylic acid amides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Alkyl halides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 293.147 568 9.465 731128858358564740 731117797865574354 6086 +1 C18H23NO2 [M + H]+ C18H24NO2+ Alkaloids 0.927 Lysine alkaloids 0.917 Piperidine alkaloids 0.913 Benzenoids 0.997 Phenols 0.912 1-hydroxy-2-unsubstituted benzenoids 0.909 1-hydroxy-2-unsubstituted benzenoids 0.909 Organic compounds; Organoheterocyclic compounds; Phenols; Piperidines; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Benzenoids; Amines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 286.181 568 9.465 731128804684056018 731117797907517398 6087 +1 C11H8O4 [M + H]+ C11H9O4+ Shikimates and Phenylpropanoids 0.814 Coumarins 0.787 Simple coumarins 0.642 Phenylpropanoids and polyketides 0.596 Coumarins and derivatives 0.534 Coumarins and derivatives 0.534 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Coumarins and derivatives; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Pyranones and derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 205.050 568 9.466 731128819708053077 731117797949460442 6088 +1 C16H19NO4 [M + Na]+ C16H19NNaO4+ Alkaloids 0.742 Tyrosine alkaloids 0.264 Isoquinoline alkaloids 0.107 Benzenoids 0.973 Benzene and substituted derivatives 0.763 Benzoyl derivatives 0.559 Benzoyl derivatives 0.559 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 312.121 568 9.467 731128826569934467 731117798100455394 6090 +1 C31H36N2O9 [M + H]+ C31H37N2O9+ Shikimates and Phenylpropanoids 0.285 Coumarins 0.247 Depsides and depsidones 0.115 Organic acids and derivatives 0.984 Carboxylic acids and derivatives 0.935 Amino acids, peptides, and analogues 0.744 Amino acids and derivatives 0.744 Alpha amino acids and derivatives 0.617 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Naphthalenes; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 581.250 568 9.468 731128952621353626 731117798142398438 6093 +1 C12H23N2O4S [M + H]+ C12H24N2O4S+ Amino acids and Peptides 0.706 Lysine alkaloids 0.302 Piperidine alkaloids 0.394 Organoheterocyclic compounds 0.882 Piperidines 0.806 Piperidines 0.806 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 292.145 568 9.468 731128808983217683 731117798259838962 6096 +2 C29H41N3O8 [M + Na]+ C29H41N3NaO8+ Amino acids and Peptides 0.467 Oligopeptides 0.224 Depsipeptides 0.066 Organic acids and derivatives 0.990 Carboxylic acids and derivatives 0.978 Amino acids, peptides, and analogues 0.807 Amino acids and derivatives 0.800 Alpha amino acids and derivatives 0.598 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 582.280 568 9.468 731128955070827224 731117798222090222 6095 +1 C19H25NO3 [M + H]+ C19H26NO3+ Alkaloids 0.998 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.988 Benzodioxoles 0.988 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 316.191 568 9.468 731128877992101931 731117798305976310 6097 +1 C15H15NO3 [M + H]+ C15H16NO3+ Alkaloids 0.940 Anthranilic acid alkaloids 0.745 Acridone alkaloids 0.551 Organoheterocyclic compounds 0.989 Quinolines and derivatives 0.575 Quinolones and derivatives 0.632 Hydroquinolones 0.564 Hydroquinolones 0.564 Organic compounds; Organoheterocyclic compounds; Quinolones and derivatives; Pyridines and derivatives; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Quinolines and derivatives; Hydroquinolines; Hydroquinolones; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 258.113 568 9.468 731128880944891959 731117798343725050 6098 +1 C16H19NO4 [M + H]+ C16H20NO4+ Alkaloids 0.961 Lysine alkaloids 0.981 Piperidine alkaloids 0.974 Organoheterocyclic compounds 0.999 Benzodioxoles 0.598 Benzodioxoles 0.598 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 290.139 568 9.469 731128809872410142 731117798423416830 6099 +1 C32H38N2O10 [M + Na]+ C32H38N2NaO10+ Polyketides 0.277 Macrolides 0.387 Isocoumarins 0.033 Benzenoids 0.957 Benzene and substituted derivatives 0.839 Anilides 0.511 Anilides 0.511 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Benzamides; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Anilides; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 633.242 568 9.469 731128844261508807 731117798461165570 6101 +1 C18H15N3O5 [M + K]+ C18H15KN3O5+ Shikimates and Phenylpropanoids 0.386 Coumarins 0.285 Simple coumarins 0.272 Organoheterocyclic compounds 0.987 Benzodioxoles 0.966 Benzodioxoles 0.966 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Acetals; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 392.064 568 9.473 731128862380902310 731117798540857354 6103 +1 C32H38N2O10 [M + H]+ C32H39N2O10+ Polyketides 0.311 Tyrosine alkaloids 0.356 Depsides and depsidones 0.112 Benzenoids 0.994 Phenol ethers 0.895 Anisoles 0.895 Anisoles 0.895 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 611.261 568 9.473 731128943494547985 731117798582800398 6104 +1 C30H34N2O8 [M + H]+ C30H35N2O8+ Amino acids and Peptides 0.312 Coumarins 0.067 Depsipeptides 0.024 Organic acids and derivatives 0.994 Carboxylic acids and derivatives 0.974 Amino acids, peptides, and analogues 0.714 Amino acids and derivatives 0.711 Alpha amino acids and derivatives 0.760 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Lactams; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 551.240 568 9.475 731128945944021569 731117798624743442 6105 +1 C30H34N2O8 [M + Na]+ C30H34N2NaO8+ Shikimates and Phenylpropanoids 0.334 Tyrosine alkaloids 0.269 Isoquinoline alkaloids 0.059 Benzenoids 0.987 Phenol ethers 0.635 Anisoles 0.582 Anisoles 0.582 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 573.222 569 9.477 731128947764349539 731117798662492182 6106 +3 C29H35N3O8 [M + H]+ C29H36N3O8+ Amino acids and Peptides 0.910 Oligopeptides 0.681 Linear peptides 0.144 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.996 Amino acids, peptides, and analogues 0.961 Peptides 0.589 Peptides 0.589 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenols; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 554.248 569 9.478 731129007835172198 731117798704435226 6107 +1 C27H37NO11 [M + Na]+ C27H37NNaO11+ Amino acids and Peptides 0.581 Macrolides 0.611 Terpenoid tetrahydroisoquinoline alkaloids 0.167 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.589 Glycosyl compounds 0.535 O-glycosyl compounds 0.581 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 574.225 569 9.479 731128853606418275 731117798742183966 6108 +1 C30H32N2O6 [M + H]+ C30H33N2O6+ Amino acids and Peptides 0.346 Phenylpropanoids (C6-C3) 0.102 Cinnamic acid amides 0.076 Phenylpropanoids and polyketides 0.988 Cinnamic acids and derivatives 0.979 Cinnamic acids and derivatives 0.979 Organic compounds; Organoheterocyclic compounds; Styrenes; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 517.234 569 9.481 731128858807355280 731117798779932706 6109 +2 C35H43NO11 [M + Na]+ C35H43NNaO11+ Alkaloids 0.877 Pseudoalkaloids (transamidation) 0.718 Terpenoid alkaloids 0.326 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.991 Amino acids, peptides, and analogues 0.526 Amino acids and derivatives 0.529 Amino acids and derivatives 0.529 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Dialkyl ethers; Carboxylic acid esters; Cyclic alcohols and derivatives; Tertiary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Tertiary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 676.270 569 9.481 731128967586630510 731117798821875750 6110 +1 C17H17NO3 [M + H]+ C17H18NO3+ Amino acids and Peptides 0.805 Small peptides 0.913 Dipeptides 0.926 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.997 Amino acids and derivatives 0.997 Phenylalanine and derivatives 0.973 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Benzoic acids and derivatives; Benzamides; Hippuric acids and derivatives; Phenethylamines; Amphetamines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Fatty acid esters; Amino acids and derivatives; Alpha amino acid esters; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Methyl esters; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 284.129 569 9.484 731128862745806780 731117798859624490 6111 +2 C15H10O4 [M + H]+ C15H11O4+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.999 Flavones 0.998 Phenylpropanoids and polyketides 0.995 Flavonoids 0.996 Hydroxyflavonoids 0.988 5-hydroxyflavonoids 0.989 5-hydroxyflavonoids 0.989 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Phenols; Chromones; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavones; Benzene and substituted derivatives; Benzenoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 255.066 569 9.485 731128973907446689 731117798897373230 6112 +1 C16H12O5 [M + H]+ C16H13O5+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.998 Flavones 0.999 Phenylpropanoids and polyketides 0.997 Flavonoids 0.997 O-methylated flavonoids 0.989 4'-O-methylated flavonoids 0.969 4'-O-methylated flavonoids 0.969 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Phenols; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavones; Benzene and substituted derivatives; Phenol ethers; Benzenoids; O-methylated flavonoids; 4'-O-methylated flavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 285.076 569 9.486 731128822803449452 731117798939316274 6113 +1 C34H48N2O6Si2 [M + K]+ C34H48KN2O6Si2+ Alkaloids 0.888 Tryptophan alkaloids 0.702 Aspidosperma type 0.310 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.995 Amino acids, peptides, and analogues 0.630 Amino acids and derivatives 0.632 Amino acids and derivatives 0.632 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 675.267 569 9.488 731128843632363196 731117799019008058 6115 +1 C13H16O5 [M + H]+ C13H17O5+ Shikimates and Phenylpropanoids 0.531 Phenylpropanoids (C6-C3) 0.292 Cinnamic acids and derivatives 0.267 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbonyl compounds 0.990 Ketones 0.787 Alkyl-phenylketones 0.781 Organic compounds; Ketones; Acetophenones; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl ketones; Aryl alkyl ketones; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Phenylketones; Alkyl-phenylketones; Organic oxygen compounds; Phenoxy compounds; Chemical entities 253.107 569 9.490 731128846031505129 731117799136448574 6116 +1 C19H23NO4 [M + H]+ C19H24NO4+ Alkaloids 0.996 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Alkaloids and derivatives 0.534 Alkaloids and derivatives 0.534 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 330.171 569 9.491 731129013384236465 731117799178391618 6119 +1 C24H30O8 [M + Na]+ C24H30NaO8+ Shikimates and Phenylpropanoids 0.987 Lignans 0.993 Furanoid lignans 0.542 Lignans, neolignans and related compounds 0.838 Furanoid lignans 0.641 Furanoid lignans 0.641 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 469.184 569 9.492 731128894337304696 731117799304220750 6122 +1 C24H30O8 [M + H3N + H]+ C24H34NO8+ Shikimates and Phenylpropanoids 0.992 Lignans 0.993 Furofuranoid lignans 0.405 Lignans, neolignans and related compounds 0.857 Furanoid lignans 0.676 Furofuran lignans 0.534 Furofuran lignans 0.534 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 464.229 569 9.492 731128922917292379 731117799220334662 6120 +1 C24H30O8 [M + H]+ C24H31O8+ Shikimates and Phenylpropanoids 0.996 Lignans 0.995 Furanoid lignans 0.595 Lignans, neolignans and related compounds 0.864 Furanoid lignans 0.774 Furofuran lignans 0.586 Furofuran lignans 0.586 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 447.202 569 9.492 731128952071899790 731117799266472010 6121 +1 C22H26O6 [M + H]+ C22H27O6+ Shikimates and Phenylpropanoids 0.956 Lignans 0.903 Furanoid lignans 0.224 Lignans, neolignans and related compounds 0.545 Lignans, neolignans and related compounds 0.545 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 387.181 570 9.492 731128957176367864 731117799350358098 6123 +1 C19H23NO4 [M + Na]+ C19H23NNaO4+ Alkaloids 0.823 Tyrosine alkaloids 0.708 Phenylethylamines 0.319 Benzenoids 0.929 Benzene and substituted derivatives 0.688 Benzene and substituted derivatives 0.688 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 352.152 570 9.493 731128910456015063 731117799388106838 6124 +1 C21H22O5 [M + H]+ C21H23O5+ Shikimates and Phenylpropanoids 0.997 Lignans 0.948 Furanoid lignans 0.216 Lignans, neolignans and related compounds 0.604 Lignans, neolignans and related compounds 0.604 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 355.154 570 9.493 731128976868625346 731117799430049882 6125 +1 C30H37N5O7 [M + H]+ C30H38N5O7+ Amino acids and Peptides 0.900 Oligopeptides 0.976 Cyclic peptides 0.484 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.991 Amino acids, peptides, and analogues 0.982 Peptides 0.701 Peptides 0.701 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Lactams; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 580.276 570 9.494 731128862657726385 731117799547490406 6128 +1 C18H16O5 [M + H]+ C18H17O5+ Shikimates and Phenylpropanoids 0.575 Naphthalenes 0.841 Naphthoquinones 0.461 Benzenoids 0.998 Naphthalenes 0.746 Naphthalenes 0.746 Organic compounds; Naphthalenes; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 313.108 570 9.494 731128865870563280 731117799467798622 6126 +1 C17H23N3O4 [M + Na]+ C17H23N3NaO4+ Alkaloids 0.835 Pseudoalkaloids (transamidation) 0.206 Imidazole alkaloids 0.103 Organoheterocyclic compounds 0.951 Heteroaromatic compounds 0.518 Heteroaromatic compounds 0.518 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 356.158 570 9.494 731128908862179532 731117799509741666 6127 +1 C25H37NO7 [M + H]+ C25H38NO7+ Alkaloids 0.878 Tyrosine alkaloids 0.871 Isoquinoline alkaloids 0.327 Benzenoids 0.945 Phenol ethers 0.922 Anisoles 0.926 Anisoles 0.926 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 464.265 570 9.494 731128914549655829 731117799589433450 6129 +1 C23H30O7 [M + Na]+ C23H30NaO7+ Shikimates and Phenylpropanoids 0.273 Lignans 0.488 Dibenzocyclooctadienes lignans 0.135 Benzenoids 0.840 Phenol ethers 0.717 Anisoles 0.745 Anisoles 0.745 Organic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organooxygen compounds; Secondary alcohols; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 441.189 570 9.495 731128861412018076 731117799664930930 6131 +1 C21H22O5 [M + C2H3N + H]+ C23H26NO5+ Shikimates and Phenylpropanoids 0.977 Lignans 0.246 Furocoumarins 0.099 Benzenoids 0.989 Phenol ethers 0.769 Anisoles 0.785 Anisoles 0.785 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 396.181 570 9.496 731128917787658547 731117799786565758 6134 +1 C23H30O7 [M - H2O + H]+ C23H29O6+ Shikimates and Phenylpropanoids 0.999 Lignans 0.999 Furanoid lignans 0.957 Lignans, neolignans and related compounds 0.942 Furanoid lignans 0.937 Tetrahydrofuran lignans 0.802 7,7'-epoxylignans 0.894 7,7'-epoxylignans 0.894 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 401.197 570 9.496 731128955259570914 731117799706873974 6132 +1 C15H17NO [M + H]+ C15H18NO+ Alkaloids 0.688 Ornithine alkaloids 0.418 Cinnamic acid amides 0.035 Organoheterocyclic compounds 0.989 Pyrrolidines 0.984 N-acylpyrrolidines 0.697 N-acylpyrrolidines 0.697 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Organonitrogen compounds; Organooxygen compounds; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; N-acylpyrrolidines; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 228.139 570 9.496 731128958044588819 731117799748817018 6133 +1 C23H30O7 [M + H]+ C23H31O7+ Shikimates and Phenylpropanoids 0.996 Lignans 0.997 Neolignans 0.799 Lignans, neolignans and related compounds 0.850 Furanoid lignans 0.446 Tetrahydrofuran lignans 0.531 7,7'-epoxylignans 0.587 7,7'-epoxylignans 0.587 Organic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Phenylpropanes; 7,7'-epoxylignans; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 419.207 570 9.497 731128967980895096 731117799828508802 6135 +1 C26H37NO8 [M + H]+ C26H38NO8+ Alkaloids 0.597 Tyrosine alkaloids 0.768 Isoquinoline alkaloids 0.118 Benzenoids 0.912 Phenol ethers 0.846 Anisoles 0.847 Anisoles 0.847 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 492.260 570 9.497 731128942118816262 731117799870451846 6136 +1 C30H43N7O5 [M + K]+ C30H43KN7O5+ Amino acids and Peptides 0.976 Oligopeptides 0.931 Cyclic peptides 0.545 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.990 Amino acids, peptides, and analogues 0.994 Peptides 0.741 Peptides 0.741 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Pyrrolidinecarboxamides; Benzene and substituted derivatives; Alpha amino acid amides; Benzenoids; Amines; N-acylpyrrolidines; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Valine and derivatives; Proline and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 620.298 570 9.502 731128915157829927 731117799908200586 6137 +1 C30H34N2O9 [M + H]+ C30H35N2O9+ Shikimates and Phenylpropanoids 0.965 Coumarins 0.981 Simple coumarins 0.486 Organic acids and derivatives 0.984 Carboxylic acids and derivatives 0.971 Amino acids, peptides, and analogues 0.828 Amino acids and derivatives 0.825 N-acyl-alpha amino acids 0.608 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Lactones; Alpha amino acids and derivatives; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Coumarins and derivatives; Psoralens; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Furanocoumarins; Carboxylic acid amides; Pyranones and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Phenol ethers; N-acyl-alpha amino acids; Benzenoids; Linear furanocoumarins; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 567.234 570 9.502 731128983344630847 731117799945949326 6138 +1 C32H34N2O8 [M + H]+ C32H35N2O8+ Shikimates and Phenylpropanoids 0.402 Flavonoids 0.143 Simple coumarins 0.064 Organoheterocyclic compounds 0.868 Benzopyrans 0.551 1-benzopyrans 0.593 1-benzopyrans 0.593 Organic compounds; Organoheterocyclic compounds; Ketones; Benzopyrans; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 575.240 570 9.503 731129019449200106 731117799987892370 6139 +1 C32H32N2O5 [M + H]+ C32H33N2O5+ Amino acids and Peptides 0.306 Small peptides 0.147 Dipeptides 0.131 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.876 Amino acids and derivatives 0.872 Phenylalanine and derivatives 0.841 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Benzamides; Hippuric acids and derivatives; Phenethylamines; Amphetamines and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 525.239 570 9.507 731128944660564523 731117800025641110 6140 +1 C15H29N7O5 [M + H]+ C15H30N7O5+ Carbohydrates 0.584 Guanidine alkaloids 0.821 Aminoglycosides 0.255 Organic nitrogen compounds 1.000 Organonitrogen compounds 0.999 Guanidines 0.682 Guanidines 0.682 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Organonitrogen compounds; Organooxygen compounds; Guanidines; Secondary alcohols; Amines; Carboximidamides; Organic 1,3-dipolar compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 388.231 571 9.509 731128921856133443 731117800063389850 6141 +1 C31H36N2O4 [M + H]+ C31H37N2O4+ Alkaloids 0.750 Tryptophan alkaloids 0.586 Cytochalasan alkaloids 0.050 Benzenoids 0.885 Benzenoids 0.885 Organic compounds; Organoheterocyclic compounds; Pyrroles; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acids; Carbonyl compounds; Substituted pyrroles; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 501.276 571 9.511 731128938364914145 731117800101138590 6142 +1 C22H28O6 [M + H3N + H]+ C22H32NO6+ Shikimates and Phenylpropanoids 0.998 Lignans 0.997 Furanoid lignans 0.841 Lignans, neolignans and related compounds 0.877 Furanoid lignans 0.546 Tetrahydrofuran lignans 0.455 7,7'-epoxylignans 0.505 7,7'-epoxylignans 0.505 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Phenylpropanes; 7,7'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 406.223 571 9.512 731128944115304989 731117800180830370 6143 +1 C18H14O4 [M + H]+ C18H15O4+ Shikimates and Phenylpropanoids 0.859 Isoflavonoids 0.222 Pterocarpan 0.141 Benzenoids 0.991 Phenols 0.883 1-hydroxy-2-unsubstituted benzenoids 0.871 1-hydroxy-2-unsubstituted benzenoids 0.871 Organic compounds; Organoheterocyclic compounds; Ketones; Phenols; Organooxygen compounds; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 295.097 571 9.513 731128953552489136 731117800218579110 6145 +1 C19H23NO2 [M + H]+ C19H24NO2+ Alkaloids 0.948 Pseudoalkaloids (transamidation) 0.629 Phenylalanine-derived alkaloids 0.659 Benzenoids 0.997 Phenols 0.845 1-hydroxy-2-unsubstituted benzenoids 0.870 1-hydroxy-2-unsubstituted benzenoids 0.870 Organic compounds; Organoheterocyclic compounds; Phenols; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Benzenoids; Amines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 298.181 571 9.514 731128946317314636 731117800260522154 6146 +1 C18H25NO5 [M + H]+ C18H26NO5+ Alkaloids 0.919 Lysine alkaloids 0.542 Piperidine alkaloids 0.229 Organoheterocyclic compounds 0.959 Piperidines 0.931 N-acylpiperidines 0.835 N-acylpiperidines 0.835 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 336.181 571 9.514 731128922409781583 731117800298270894 6147 +1 C22H28O6 [M + Na]+ C22H28NaO6+ Shikimates and Phenylpropanoids 0.979 Lignans 0.958 Dibenzylbutane lignans 0.378 Lignans, neolignans and related compounds 0.660 Lignans, neolignans and related compounds 0.660 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 411.179 571 9.515 731128865035896773 731117800336019634 6148 +1 C18H27NO4 [M + H]+ C18H28NO4+ Polyketides 0.551 Linear polyketides 0.322 Open-chain polyketides 0.158 Lipids and lipid-like molecules 0.688 Fatty Acyls 0.643 Fatty amides 0.586 N-acyl amines 0.511 N-acyl amines 0.511 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 322.202 571 9.516 731128928927730069 731117800377962678 6149 +1 C22H20N2O3 [M + H]+ C22H21N2O3+ Alkaloids 0.822 Tryptophan alkaloids 0.193 Pyridine alkaloids 0.061 Benzenoids 0.999 Benzene and substituted derivatives 0.938 Benzene and substituted derivatives 0.938 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 361.155 571 9.518 731129022100000268 731117800419905722 6150 +1 C25H35NO7 [M + H]+ C25H36NO7+ Shikimates and Phenylpropanoids 0.866 Lignans 0.477 Isoquinoline alkaloids 0.133 Benzenoids 0.976 Benzene and substituted derivatives 0.843 Methoxybenzenes 0.871 Dimethoxybenzenes 0.561 Dimethoxybenzenes 0.561 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 462.249 571 9.520 731128870459131878 731117800457654462 6151 +1 C23H30O2 [M + H]+ C23H31O2+ Terpenoids 0.989 Meroterpenoids 0.864 Cannabinoids 0.220 Lipids and lipid-like molecules 0.931 Prenol lipids 0.937 Diterpenoids 0.556 Diterpenoids 0.556 Organic compounds; Lipids and lipid-like molecules; Phenols; Ethers; Prenol lipids; Organooxygen compounds; Diterpenoids; Benzenoids; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 339.232 571 9.521 731128890080086114 731117800495403202 6152 +1 C15H17NO3 [M + Na]+ C15H17NNaO3+ Alkaloids 0.879 Tryptophan alkaloids 0.274 Simple indole alkaloids 0.147 Benzenoids 0.887 Benzenoids 0.887 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 282.111 571 9.521 731128978135305176 731117800533151942 6153 +1 C23H28O7 [M + Na]+ C23H28NaO7+ Shikimates and Phenylpropanoids 0.999 Lignans 0.999 Dibenzocyclooctadienes lignans 1.000 Phenylpropanoids and polyketides 0.820 Tannins 0.982 Hydrolyzable tannins 0.990 Hydrolyzable tannins 0.990 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Tannins; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Benzodioxoles; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Lignans, neolignans and related compounds; Dibenzocyclooctadiene lignans; Acetals; Tertiary alcohols; Hydrolyzable tannins; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 439.174 571 9.522 731128930844527019 731117800579289290 6154 +1 C17H13NO6S [M + H]+ C17H14NO6S+ Amino acids and Peptides 0.504 β-lactams 0.094 Simple coumarins 0.213 Benzenoids 0.976 Benzene and substituted derivatives 0.890 Nitrobenzenes 0.518 Nitrobenzenes 0.518 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Nitrobenzenes; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Monocarboxylic acids and derivatives; Organic nitro compounds; Organic oxoazanium compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Organic oxides; Methoxybenzenes; C-nitro compounds; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 360.053 571 9.522 731128987060784236 731117800617038030 6155 +1 C23H28O7 [M + H3N + H]+ C23H32NO7+ Shikimates and Phenylpropanoids 0.999 Lignans 0.999 Dibenzylbutyrolactone lignans 0.832 Lignans, neolignans and related compounds 0.967 Furanoid lignans 0.990 Tetrahydrofuran lignans 0.851 9,9'-epoxylignans 0.881 Dibenzylbutyrolactone lignans 0.888 Organic compounds; Organoheterocyclic compounds; Lactones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Dialkyl ethers; Carboxylic acid esters; Gamma butyrolactones; Lignans, neolignans and related compounds; Lignan lactones; Tetrahydrofuran lignans; Dibenzylbutyrolactone lignans; Furofurans; Carbonyl compounds; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 9,9'-epoxylignans; Furanoid lignans; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 434.218 571 9.522 731128902956599472 731117800658981074 6156 +2 C12H17NO5S [M + H]+ C12H18NO5S+ Shikimates and Phenylpropanoids 0.374 Phenylpropanoids (C6-C3) 0.099 Simple coumarins 0.018 Benzenoids 0.991 Phenol ethers 0.838 Anisoles 0.720 Anisoles 0.720 Organic compounds; Organosulfur compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organosulfonic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Sulfonyls; Organosulfonamides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aminosulfonyl compounds; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic sulfonic acids and derivatives; Organic sulfonamides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 288.089 571 9.523 731128948187974255 731117800700924118 6157 +1 C30H27N3O5 [M + H]+ C30H28N3O5+ Alkaloids 0.955 Tryptophan alkaloids 0.966 Pyrroloquinoline alkaloids 0.395 Benzenoids 0.989 Benzene and substituted derivatives 0.728 Benzene and substituted derivatives 0.728 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 510.203 571 9.523 731128895893391491 731117800738672858 6158 +1 C16H18N2O6S [M + K]+ C16H18KN2O6S+ Amino acids and Peptides 0.948 β-lactams 0.781 Cephalosporins 0.087 Benzenoids 0.955 Phenol ethers 0.859 Anisoles 0.785 Anisoles 0.785 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 405.051 571 9.524 731128951233038969 731117800780615902 6159 +3 C14H18O8P2 [M + H]+ C14H19O8P2+ Shikimates and Phenylpropanoids 0.689 Phenylpropanoids (C6-C3) 0.137 Cinnamic acids and derivatives 0.052 Benzenoids 0.994 Phenol ethers 0.930 Anisoles 0.916 Anisoles 0.916 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organooxygen compounds; Organophosphorus compounds; Organic phosphoric acids and derivatives; Phosphate esters; Organic phosphonic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 377.056 571 9.524 731128900960110747 731117800822558946 6160 +1 C16H12ClN3O5 [M + H]+ C16H13ClN3O5+ Alkaloids 0.587 Anthranilic acid alkaloids 0.173 Benzodiazepine alkaloids 0.013 Benzenoids 0.988 Phenol ethers 0.790 Phenol ethers 0.790 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Aryl chlorides; Carboxylic acid derivatives; Diazines; Organochlorides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 362.054 571 9.524 731128911022246121 731117800860307686 6161 +1 C18H36N2O3 [M + H]+ C18H37N2O3+ Fatty acids 0.997 Fatty amides 0.996 N-acyl amines 0.998 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.996 Amino acids and derivatives 0.996 N-acyl-alpha amino acids 0.906 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Monoalkylamines; Carboxylic acid amides; Amino fatty acids; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; N-acyl-alpha amino acids; Amines; Primary amines; Medium-chain fatty acids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 329.281 572 9.525 731128953766398651 731117800944193774 6163 +1 C23H33NO2 [M + H]+ C23H34NO2+ Terpenoids 0.640 Meroterpenoids 0.271 Steroidal alkaloids 0.051 Benzenoids 0.870 Phenols 0.874 1-hydroxy-2-unsubstituted benzenoids 0.861 1-hydroxy-2-unsubstituted benzenoids 0.861 Organic compounds; Lipids and lipid-like molecules; Phenols; Prenol lipids; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Benzenoids; Amines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 356.259 572 9.526 731128957855845128 731117800981942514 6164 +1 C15H17NO3 [M + H]+ C15H18NO3+ Alkaloids 0.474 Lysine alkaloids 0.188 Piperidine alkaloids 0.260 Benzenoids 0.957 Phenol ethers 0.535 Phenol ethers 0.535 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Lactams; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 260.128 572 9.526 731128910707673314 731117801023885558 6165 +1 C23H27NO2 [M + Na]+ C23H27NNaO2+ Alkaloids 0.965 Pseudoalkaloids (transamidation) 0.340 Quinoline alkaloids 0.059 Organic oxygen compounds 0.999 Organooxygen compounds 0.996 Ethers 0.534 Alkyl aryl ethers 0.552 Alkyl aryl ethers 0.552 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 372.194 572 9.527 731128961890765631 731117801061634298 6166 +1 C29H32N2O7 [M + H]+ C29H33N2O7+ Amino acids and Peptides 0.351 Coumarins 0.113 Simple coumarins 0.037 Benzenoids 0.993 Benzene and substituted derivatives 0.842 Benzene and substituted derivatives 0.842 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Vinylogous acids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 521.229 572 9.528 731128913467525375 731117801103577342 6167 +1 C29H35NO7 [M + H]+ C29H36NO7+ Alkaloids 0.784 Tyrosine alkaloids 0.743 Isoquinoline alkaloids 0.697 Organoheterocyclic compounds 0.995 Benzodioxoles 0.973 Benzodioxoles 0.973 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Ethers; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aryl ketones; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 510.249 572 9.529 731129053838298990 731117801145520386 6168 +1 C15H22 [M + H]+ C15H23+ Terpenoids 0.996 Sesquiterpenoids 0.969 Caryophyllane sesquiterpenoids 0.327 Lipids and lipid-like molecules 0.841 Prenol lipids 0.814 Sesquiterpenoids 0.672 Sesquiterpenoids 0.672 Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Sesquiterpenoids; Hydrocarbons; Olefins; Cyclic olefins; Polycyclic hydrocarbons; Unsaturated hydrocarbons; Unsaturated aliphatic hydrocarbons; Branched unsaturated hydrocarbons; Chemical entities 203.180 572 9.529 731128914696456480 731117801187463430 6169 +1 C23H27NO2 [M + H]+ C23H28NO2+ Alkaloids 0.996 Anthranilic acid alkaloids 0.674 Quinoline alkaloids 0.894 Organoheterocyclic compounds 1.000 Quinolines and derivatives 0.697 Quinolones and derivatives 0.707 Pyranoquinolines 0.669 Pyranoquinolines 0.669 Organic compounds; Organoheterocyclic compounds; Quinolones and derivatives; Pyridines and derivatives; Alkyl aryl ethers; Ethers; Organonitrogen compounds; Organooxygen compounds; Quinolines and derivatives; Pyranoquinolines; Pyranopyridines; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 350.212 572 9.530 731128954085165761 731117801233600778 6170 +1 C15H19NO2 [M + H]+ C15H20NO2+ Alkaloids 0.888 Lysine alkaloids 0.960 Piperidine alkaloids 0.989 Phenylpropanoids and polyketides 0.826 Cinnamic acids and derivatives 0.926 Cinnamic acids and derivatives 0.926 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 246.149 572 9.531 731129055021092729 731117801271349518 6171 +1 C23H28O7 [M + H]+ C23H29O7+ Shikimates and Phenylpropanoids 0.999 Lignans 0.998 Furofuranoid lignans 0.894 Lignans, neolignans and related compounds 0.940 Furanoid lignans 0.989 Furofuran lignans 0.903 Furofuran lignans 0.903 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Furofurans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 417.192 572 9.532 731128993092193476 731117801313292562 6172 +1 C18H15NO4 [M + H]+ C18H16NO4+ Alkaloids 0.999 Tyrosine alkaloids 0.997 Isoquinoline alkaloids 0.539 Organoheterocyclic compounds 0.987 Isoquinolines and derivatives 0.604 Isoquinolines and derivatives 0.604 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Pyridines and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Phenol ethers; Benzenoids; Isoquinolines and derivatives; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 310.108 572 9.534 731128913849207050 731117801355235606 6173 +1 C33H36N2O9 [M + Na]+ C33H36N2NaO9+ Amino acids and Peptides 0.527 Tyrosine alkaloids 0.068 Isoquinoline alkaloids 0.017 Benzenoids 0.997 Phenol ethers 0.903 Anisoles 0.853 Anisoles 0.853 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Lactams; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 627.232 572 9.539 731128927975623047 731117801392984346 6174 +1 C28H25NO7 [M + Na]+ C28H25NNaO7+ Alkaloids 0.671 Anthranilic acid alkaloids 0.090 Simple coumarins 0.043 Organoheterocyclic compounds 0.976 Benzodioxoles 0.982 Benzodioxoles 0.982 Organic compounds; Organoheterocyclic compounds; Ketones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl ketones; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 510.153 573 9.546 731128954890472140 731117801472676130 6176 +1 C21H24O5 [M + Na]+ C21H24NaO5+ Shikimates and Phenylpropanoids 0.966 Flavonoids 0.437 Chalcones 0.239 Benzenoids 0.998 Phenol ethers 0.799 Anisoles 0.780 Anisoles 0.780 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 379.152 573 9.546 731129055667015556 731117801430733086 6175 +1 C18H35NO4 [M + H]+ C18H36NO4+ Alkaloids 0.476 Lysine alkaloids 0.645 Piperidine alkaloids 0.306 Organoheterocyclic compounds 0.907 Benzodioxoles 0.810 Benzodioxoles 0.810 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 330.265 573 9.546 731129061388046223 731117801514619174 6177 +1 C22H24O6 [M + H]+ C22H25O6+ Shikimates and Phenylpropanoids 1.000 Lignans 1.000 Dibenzocyclooctadienes lignans 0.996 Phenylpropanoids and polyketides 0.743 Tannins 0.870 Hydrolyzable tannins 0.915 Hydrolyzable tannins 0.915 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Tannins; Ethers; Phenylpropanoids and polyketides; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Dibenzocyclooctadiene lignans; Acetals; Hydrolyzable tannins; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 385.165 573 9.546 731128927807850867 731117801556562218 6178 +1 C20H23NO5 [M + H]+ C20H24NO5+ Alkaloids 0.897 Lysine alkaloids 0.759 Piperidine alkaloids 0.807 Organoheterocyclic compounds 0.998 Piperidines 0.970 N-acylpiperidines 0.918 N-acylpiperidines 0.918 Organic compounds; Organoheterocyclic compounds; Pyrans; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Pyranones and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 358.165 573 9.547 731128986125454433 731117801594310958 6179 +1 C21H23NO5 [M + H]+ C21H24NO5+ Shikimates and Phenylpropanoids 0.537 Flavonoids 0.357 Chalcones 0.093 Benzenoids 0.994 Phenol ethers 0.598 Phenol ethers 0.598 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Phenols; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 370.165 573 9.549 731128979976604662 731117801636254002 6180 +1 C28H25NO7 [M + H]+ C28H26NO7+ Alkaloids 0.931 Lysine alkaloids 0.230 Piperidine alkaloids 0.327 Organoheterocyclic compounds 0.998 Benzodioxoles 0.994 Benzodioxoles 0.994 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 488.171 573 9.550 731128981511719948 731117801674002742 6181 +1 C13H14O3 [M + H]+ C13H15O3+ Shikimates and Phenylpropanoids 0.786 Coumarins 0.550 Simple coumarins 0.161 Benzenoids 0.977 Phenol ethers 0.789 Anisoles 0.765 Anisoles 0.765 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 219.102 573 9.550 731128932123789759 731117801711751482 6182 +1 C44H46N4O9 [M + Na]+ C44H46N4NaO9+ Polyketides 0.333 Oligopeptides 0.184 Depsipeptides 0.094 Organic acids and derivatives 0.980 Carboxylic acids and derivatives 0.952 Amino acids, peptides, and analogues 0.712 Amino acids and derivatives 0.705 Amino acids and derivatives 0.705 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 797.315 573 9.551 731128939002448364 731117801749500222 6183 +1 C15H22O2 [M + H]+ C15H23O2+ Terpenoids 0.993 Sesquiterpenoids 0.945 Zizaane sesquiterpenoids 0.080 Lipids and lipid-like molecules 0.809 Prenol lipids 0.792 Sesquiterpenoids 0.576 Sesquiterpenoids 0.576 Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 235.170 573 9.551 731128941112183287 731117801829192006 6185 +1 C16H28O4 [M - H2O + H]+ C16H27O3+ Terpenoids 0.888 Sesquiterpenoids 0.596 Bisabolane sesquiterpenoids 0.119 Lipids and lipid-like molecules 0.805 Prenol lipids 0.646 Sesquiterpenoids 0.506 Sesquiterpenoids 0.506 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Secondary alcohols; Tertiary alcohols; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 267.196 573 9.551 731128931209431477 731117801871135050 6186 +1 C20H34N4O6 [M + Na]+ C20H34N4NaO6+ Amino acids and Peptides 0.469 Tyrosine alkaloids 0.188 Polyamines 0.160 Benzenoids 0.620 Phenol ethers 0.699 Anisoles 0.627 Anisoles 0.627 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Guanidines; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Carboximidamides; Organic 1,3-dipolar compounds; Propargyl-type 1,3-dipolar organic compounds; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 449.237 573 9.551 731129009470950766 731117801913078094 6187 +1 C16H24O2 [M + H]+ C16H25O2+ Terpenoids 0.992 Sesquiterpenoids 0.958 Farnesane sesquiterpenoids 0.203 Lipids and lipid-like molecules 0.960 Prenol lipids 0.901 Sesquiterpenoids 0.604 Sesquiterpenoids 0.604 Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Sesquiterpenoids; Carbonyl compounds; Methyl esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 249.185 573 9.552 731129010586635652 731117801950826834 6188 +1 C23H26O6 [M + H]+ C23H27O6+ Shikimates and Phenylpropanoids 0.998 Lignans 0.990 Furofuranoid lignans 0.923 Lignans, neolignans and related compounds 0.854 Furanoid lignans 0.951 Furofuran lignans 0.902 Furofuran lignans 0.902 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Furofurans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 399.181 573 9.552 731128965615307616 731117801992769878 6189 +1 C42H48O12 [M + Na]+ C42H48NaO12+ Shikimates and Phenylpropanoids 0.947 Lignans 0.969 Furofuranoid lignans 0.657 Lignans, neolignans and related compounds 0.888 Furanoid lignans 0.721 Furanoid lignans 0.721 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Acetals; Secondary alcohols; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 767.304 573 9.553 731128933973477835 731117802068267358 6191 +1 C43H53NO13 [M + H]+ C43H54NO13+ Polyketides 0.546 Tyrosine alkaloids 0.866 Isoquinoline alkaloids 0.461 Organic acids and derivatives 0.982 Carboxylic acids and derivatives 0.976 Amino acids, peptides, and analogues 0.671 Amino acids and derivatives 0.673 Amino acids and derivatives 0.673 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Acetals; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 792.360 573 9.556 731128999505284365 731117802147959138 6192 +1 C22H24NO2 [M + Na]+ C22H24NNaO2+ Alkaloids 0.863 Tyrosine alkaloids 0.298 Isoquinoline alkaloids 0.134 Benzenoids 0.999 Benzene and substituted derivatives 0.922 Methoxybenzenes 0.877 Dimethoxybenzenes 0.725 Dimethoxybenzenes 0.725 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Cyclic ketones; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Cyclohexenones; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 357.170 573 9.556 731129031197445759 731117802189902182 6194 +1 C20H23FN4O4 [M + K]+ C20H23FKN4O4+ Alkaloids 0.405 Nucleosides 0.087 Purine alkaloids 0.082 Organoheterocyclic compounds 0.996 Imidazopyrimidines 0.432 Purines and purine derivatives 0.521 Xanthines 0.574 Xanthines 0.574 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Pyrimidines and pyrimidine derivatives; Imidazoles; Alkyl aryl ethers; Purines and purine derivatives; Xanthines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Pyrimidones; Organooxygen compounds; Azoles; Purinones; Aryl fluorides; Fluorobenzenes; Diazines; 6-oxopurines; Organofluorides; Benzene and substituted derivatives; Substituted imidazoles; N-substituted imidazoles; Phenol ethers; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 441.132 573 9.557 731128945528785462 731117802345091442 6197 +1 C22H26O7 [M + Na]+ C22H26NaO7+ Shikimates and Phenylpropanoids 0.961 Lignans 0.969 Furanoid lignans 0.425 Lignans, neolignans and related compounds 0.694 Furanoid lignans 0.509 Furanoid lignans 0.509 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 425.158 573 9.557 731129034435448493 731117802269593966 6196 +1 C24H33NO7 [M + H]+ C24H34NO7+ Polyketides 0.428 Tyrosine alkaloids 0.886 Phenylethylamines 0.210 Organic acids and derivatives 0.833 Carboxylic acids and derivatives 0.781 Amino acids, peptides, and analogues 0.521 Amino acids and derivatives 0.524 Amino acids and derivatives 0.524 Organic compounds; Amino acids, peptides, and analogues; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 448.234 573 9.557 731129045562937085 731117802231845226 6195 +1 C21H20O5 [M + H]+ C21H21O5+ Shikimates and Phenylpropanoids 0.993 Lignans 0.589 Furocoumarins 0.142 Lignans, neolignans and related compounds 0.535 Lignans, neolignans and related compounds 0.535 Organic compounds; Organoheterocyclic compounds; Furans; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Benzodioxoles; Benzofurans; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Phenol ethers; Benzenoids; 2-arylbenzofuran flavonoids; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 353.139 573 9.558 731128955922270957 731117802382840182 6199 +1 C20H20O4 [M + H]+ C20H21O4+ Shikimates and Phenylpropanoids 1.000 Lignans 0.308 2-arylbenzofurans 0.052 Lignans, neolignans and related compounds 0.649 Lignans, neolignans and related compounds 0.649 Organic compounds; Organoheterocyclic compounds; Furans; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Benzofurans; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Phenylbenzofurans; 2-phenylbenzofurans; 2-arylbenzofuran flavonoids; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 325.144 573 9.558 731128960900909854 731117802470920574 6201 +1 C31H36N2O9 [M + H]+ C31H37N2O9+ Polyketides 0.295 Coumarins 0.281 Simple coumarins 0.107 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.966 Amino acids, peptides, and analogues 0.758 Amino acids and derivatives 0.756 N-acyl-alpha amino acids 0.570 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Benzopyrans; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Benzene and substituted derivatives; Phenol ethers; N-acyl-alpha amino acids; Pyrrolidine carboxylic acids; Benzenoids; N-acylpyrrolidines; 1-benzopyrans; Vinylogous acids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Proline and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 581.250 573 9.558 731129063309037466 731117802424783226 6200 +1 C19H32N4O5 [M + Na]+ C19H32N4NaO5+ Alkaloids 0.402 Tyrosine alkaloids 0.045 Menthane monoterpenoids 0.030 Benzenoids 0.983 Phenol ethers 0.981 Anisoles 0.960 Anisoles 0.960 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Organic nitro compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 419.226 574 9.561 731128989254405264 731117802508669314 6202 +1 C17H21NO4 [M + H]+ C17H22NO4+ Alkaloids 0.690 Phenylpropanoids (C6-C3) 0.775 Cinnamic acid amides 0.452 Phenylpropanoids and polyketides 0.965 Cinnamic acids and derivatives 0.965 Cinnamic acids and derivatives 0.965 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 304.155 574 9.561 731128991284448430 731117802559000966 6203 +1 C23H31NO6 [M + H]+ C23H32NO6+ Alkaloids 0.491 Tyrosine alkaloids 0.869 Phenylethylamines 0.546 Benzenoids 0.979 Phenol ethers 0.747 Anisoles 0.592 Anisoles 0.592 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 418.223 574 9.562 731129075006951455 731117802638692750 6205 +1 C15H15NO4 [M + H]+ C15H16NO4+ Alkaloids 0.469 Phenylpropanoids (C6-C3) 0.803 Piperidine alkaloids 0.597 Phenylpropanoids and polyketides 0.947 Cinnamic acids and derivatives 0.944 Cinnamic acids and derivatives 0.944 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid imides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Dicarboximides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 274.108 574 9.562 731128990365895843 731117802684830098 6206 +1 C29H30O7 [M + H]+ C29H31O7+ Shikimates and Phenylpropanoids 0.998 Stilbenoids 0.938 Oligomeric stibenes 0.698 Lignans, neolignans and related compounds 0.691 Aryltetralin lignans 0.507 Aryltetralin lignans 0.507 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Catechols; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzenediols; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Benzenoids; Aryltetralin lignans; Oxacyclic compounds; Hydrocarbon derivatives; Coumarans; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 491.207 574 9.562 731129042584981209 731117802722578838 6207 +1 C11H14O4 [M + H]+ C11H15O4+ Shikimates and Phenylpropanoids 0.333 Phenylpropanoids (C6-C3) 0.605 Cinnamic acids and derivatives 0.220 Benzenoids 0.986 Phenols 0.815 Methoxyphenols 0.901 Methoxyphenols 0.901 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 211.097 574 9.563 731128951933487748 731117802768716186 6208 +1 C25H29NO7 [M + H]+ C25H30NO7+ Alkaloids 0.881 Tyrosine alkaloids 0.951 Isoquinoline alkaloids 0.692 Organoheterocyclic compounds 0.949 Tetrahydroisoquinolines 0.522 Tetrahydroisoquinolines 0.522 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tertiary amines; Tetrahydroisoquinolines; N-alkylpyrrolidines; Aryl ketones; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 456.202 574 9.563 731128963589458762 731117802848407970 6210 +1 C22H26O7 [M + H]+ C22H27O7+ Shikimates and Phenylpropanoids 0.936 Lignans 0.910 Furanoid lignans 0.142 Lignans, neolignans and related compounds 0.561 Lignans, neolignans and related compounds 0.561 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 403.176 574 9.563 731128974859553719 731117802890351014 6211 +1 C16H14O5 [M + H]+ C16H15O5+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.994 Flavanones 0.977 Phenylpropanoids and polyketides 0.999 Flavonoids 0.995 O-methylated flavonoids 0.969 4'-O-methylated flavonoids 0.961 4'-O-methylated flavonoids 0.961 Organic compounds; Organoheterocyclic compounds; Ketones; Benzopyrans; Alkyl aryl ethers; Phenols; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Flavonoids; Flavans; Flavanones; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; O-methylated flavonoids; 4'-O-methylated flavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Aryl ketones; Aryl alkyl ketones; Vinylogous acids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 287.092 574 9.565 731129063384534949 731117802928099754 6212 +1 C18H18O7 [M + H]+ C18H19O7+ Shikimates and Phenylpropanoids 0.947 Phenolic acids (C6-C1) 0.932 Simple phenolic acids 0.912 Benzenoids 0.999 Benzene and substituted derivatives 0.998 Benzoic acids and derivatives 0.994 Benzoic acid esters 0.989 Benzoic acid esters 0.989 Organic compounds; Alcohols and polyols; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Benzoic acid esters; Secondary alcohols; Benzene and substituted derivatives; Benzenoids; Cyclitols and derivatives; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 347.113 574 9.565 731128964902275925 731117802965848494 6213 +1 C29H30N2O5 [M + H]+ C29H31N2O5+ Amino acids and Peptides 0.521 Phenylpropanoids (C6-C3) 0.330 Cinnamic acid amides 0.394 Phenylpropanoids and polyketides 0.985 Cinnamic acids and derivatives 0.978 Cinnamic acids and derivatives 0.978 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 487.223 574 9.565 731128973160860565 731117803188146614 6215 +1 C26H27NO9 [M + H]+ C26H28NO9+ Shikimates and Phenylpropanoids 0.609 Coumarins 0.637 Simple coumarins 0.443 Organoheterocyclic compounds 0.887 Benzofurans 0.530 Benzofurans 0.530 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzofurans; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 498.176 574 9.566 731128974175882155 731117803230089658 6216 +1 C20H23NO4 [M + H]+ C20H24NO4+ Alkaloids 0.969 Lysine alkaloids 0.843 Piperidine alkaloids 0.527 Organoheterocyclic compounds 0.999 Benzodioxoles 0.996 Benzodioxoles 0.996 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 342.170 574 9.566 731128980312148993 731117803267838398 6217 +1 C31H36N2O6 [M + Na]+ C31H36N2NaO6+ Alkaloids 0.820 Tyrosine alkaloids 0.843 Isoquinoline alkaloids 0.268 Organic acids and derivatives 0.912 Carboxylic acids and derivatives 0.869 Amino acids, peptides, and analogues 0.598 Amino acids and derivatives 0.599 Amino acids and derivatives 0.599 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 555.247 574 9.566 731129064084983729 731117803305587138 6218 +1 C18H18O7 [M + Na]+ C18H18NaO7+ Shikimates and Phenylpropanoids 0.972 Phenolic acids (C6-C1) 0.948 Simple phenolic acids 0.920 Benzenoids 0.998 Benzene and substituted derivatives 0.997 Benzoic acids and derivatives 0.946 Benzoic acid esters 0.891 Benzoic acid esters 0.891 Organic compounds; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Benzoic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 369.095 574 9.567 731128979439733739 731117803343335878 6219 +1 C21H24O6 [M + Na]+ C21H24NaO6+ Shikimates and Phenylpropanoids 0.984 Lignans 0.825 Furanoid lignans 0.267 Organoheterocyclic compounds 0.716 Benzodioxoles 0.574 Benzodioxoles 0.574 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 395.147 574 9.567 731128983973776470 731117803381084618 6220 +1 C18H27N3O6 [M + Na]+ C18H27N3NaO6+ Alkaloids 0.320 Histidine alkaloids 0.257 Imidazole alkaloids 0.257 Benzenoids 0.973 Phenol ethers 0.947 Anisoles 0.877 Anisoles 0.877 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Guanidines; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Carboximidamides; Organic 1,3-dipolar compounds; Propargyl-type 1,3-dipolar organic compounds; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 404.179 574 9.567 731129024838880844 731117803423027662 6221 +1 C16H19NO3 [M + H]+ C16H20NO3+ Alkaloids 0.961 Lysine alkaloids 0.984 Piperidine alkaloids 0.965 Phenylpropanoids and polyketides 0.864 Cinnamic acids and derivatives 0.892 Cinnamic acids and derivatives 0.892 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 274.144 574 9.567 731128960963824424 731117803460776402 6222 +2 C21H21N5O3 [M + H]+ C21H22N5O3+ Alkaloids 0.744 Pseudoalkaloids (transamidation) 0.040 Purine alkaloids 0.017 Benzenoids 0.994 Benzene and substituted derivatives 0.970 Benzoic acids and derivatives 0.935 Benzamides 0.763 Benzamides 0.763 Organic compounds; Organoheterocyclic compounds; Benzoic acids and derivatives; Benzamides; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 392.171 574 9.568 731128979116772321 731117803498525142 6223 +1 C14H20F3N5O5 [M + H]+ C14H21F3N5O5+ Alkaloids 0.426 Small peptides 0.058 Tripeptides 0.022 Benzenoids 0.619 Benzene and substituted derivatives 0.639 Benzene and substituted derivatives 0.639 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Alkyl fluorides; Carboxylic acid derivatives; Organofluorides; Benzene and substituted derivatives; Benzenoids; Alkyl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 396.151 574 9.568 731129005603802435 731117803578216926 6225 +1 C15H17NO4 [M + H]+ C15H18NO4+ Alkaloids 0.616 Ornithine alkaloids 0.662 Pyrrolidine alkaloids 0.764 Benzenoids 0.989 Phenol ethers 0.853 Anisoles 0.792 Anisoles 0.792 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Lactams; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 276.124 574 9.569 731129010255285625 731117803615965666 6226 +1 C21H24O6 [M + H3N + H]+ C21H28NO6+ Shikimates and Phenylpropanoids 0.995 Lignans 0.992 Furanoid lignans 0.670 Lignans, neolignans and related compounds 0.846 Lignans, neolignans and related compounds 0.846 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 390.192 574 9.570 731128972607212420 731117803657908710 6227 +1 C20H17NO5 [M + H]+ C20H18NO5+ Alkaloids 1.000 Tyrosine alkaloids 0.999 Isoquinoline alkaloids 0.777 Alkaloids and derivatives 0.917 Protoberberine alkaloids and derivatives 0.662 Protoberberine alkaloids and derivatives 0.662 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; Quinolines and derivatives; Acetals; Pyridinium derivatives; Benzoquinolines; Protoberberine alkaloids and derivatives; Phenol ethers; Benzenoids; Isoquinolines and derivatives; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 352.118 574 9.570 731129023085661748 731117803695657450 6228 +2 C42H51NO12 [M + H]+ C42H52NO12+ Alkaloids 0.537 Tyrosine alkaloids 0.822 Isoquinoline alkaloids 0.124 Organic acids and derivatives 0.980 Carboxylic acids and derivatives 0.972 Amino acids, peptides, and analogues 0.608 Amino acids and derivatives 0.611 Amino acids and derivatives 0.611 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 762.349 574 9.571 731128983285910582 731117803733406190 6229 +1 C31H36N2O6 [M + H]+ C31H37N2O6+ Alkaloids 0.505 Lysine alkaloids 0.075 Piperidine alkaloids 0.153 Organoheterocyclic compounds 0.964 Benzodioxoles 0.969 Benzodioxoles 0.969 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 533.265 574 9.572 731129046582152980 731117803813097974 6231 +1 C16H17NO3 [M + Na]+ C16H17NNaO3+ Alkaloids 0.746 Tyrosine alkaloids 0.425 Cinnamic acid amides 0.089 Benzenoids 0.998 Benzene and substituted derivatives 0.964 Benzoic acids and derivatives 0.500 Benzamides 0.641 Benzamides 0.641 Organic compounds; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Benzamides; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 294.111 574 9.573 731129013459733947 731117803867623930 6232 +1 C33H40N2O9 [M + H]+ C33H41N2O9+ Alkaloids 0.477 Tyrosine alkaloids 0.112 Isoquinoline alkaloids 0.046 Benzenoids 0.980 Phenol ethers 0.785 Anisoles 0.783 Anisoles 0.783 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 609.281 574 9.573 731129073220177917 731117803905372670 6233 +1 C23H31NO2 [M + H]+ C23H32NO2+ Alkaloids 0.906 Tyrosine alkaloids 0.287 Isoquinoline alkaloids 0.274 Lipids and lipid-like molecules 0.665 Prenol lipids 0.827 Monoterpenoids 0.673 Aromatic monoterpenoids 0.694 Aromatic monoterpenoids 0.694 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Aromatic monoterpenoids; Alkyl aryl ethers; Phenols; Ethers; Prenol lipids; Organonitrogen compounds; Organooxygen compounds; Monoterpenoids; Benzenoids; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 354.243 574 9.573 731128994883161295 731117804010230278 6235 +1 C16H17NO3 [M + H]+ C16H18NO3+ Alkaloids 0.870 Lysine alkaloids 0.669 Piperidine alkaloids 0.690 Organoheterocyclic compounds 1.000 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 272.129 574 9.573 731129048033382208 731117803964092930 6234 +1 C21H24O6 [M + H]+ C21H25O6+ Shikimates and Phenylpropanoids 0.997 Lignans 0.987 Furanoid lignans 0.641 Lignans, neolignans and related compounds 0.703 Lignans, neolignans and related compounds 0.703 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 373.165 574 9.575 731128997424909542 731117804052173322 6236 +1 C12H21N2O3S [M + H]+ C12H22N2O3S+ Amino acids and Peptides 0.516 Oligopeptides 0.063 Cyclic peptides 0.011 Organoheterocyclic compounds 0.997 Pyrrolidines 0.912 N-acylpyrrolidines 0.908 N-acylpyrrolidines 0.908 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Thioethers; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; N-acylpyrrolidines; Sulfenyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 274.135 575 9.576 731129017146527186 731117804131865106 6238 +1 C16H17NO4 [M + H]+ C16H18NO4+ Amino acids and Peptides 0.966 Phenylpropanoids (C6-C3) 0.997 Cinnamic acid amides 0.998 Phenylpropanoids and polyketides 0.985 Cinnamic acids and derivatives 0.994 Cinnamic acid amides 0.838 Cinnamic acid amides 0.838 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Dicarboximides; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 288.124 575 9.576 731128977170615245 731117804211556890 6240 +1 C19H23NO3 [M + H]+ C19H24NO3+ Alkaloids 0.989 Lysine alkaloids 0.998 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.919 Benzodioxoles 0.919 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 314.176 575 9.577 731128988134526071 731117804253499934 6241 +1 C22H29NO7 [M + H]+ C22H30NO7+ Alkaloids 0.508 Tyrosine alkaloids 0.736 Isoquinoline alkaloids 0.130 Benzenoids 0.915 Phenol ethers 0.799 Anisoles 0.781 Anisoles 0.781 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 420.202 575 9.578 731129010842488203 731117804295442978 6242 +1 C12H12O4 [M + H]+ C12H13O4+ Shikimates and Phenylpropanoids 0.915 Coumarins 0.526 Cinnamic acids and derivatives 0.207 Benzenoids 0.998 Phenol ethers 0.980 Anisoles 0.978 Anisoles 0.978 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 221.081 575 9.579 731128982686125090 731117804341580326 6243 +1 C12H22N2O3 [M + Na]+ C12H22N2NaO3+ Amino acids and Peptides 0.644 Small peptides 0.469 Dipeptides 0.205 Organic acids and derivatives 0.984 Carboxylic acids and derivatives 0.929 Amino acids, peptides, and analogues 0.685 Amino acids and derivatives 0.684 Amino acids and derivatives 0.684 Organic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 265.152 575 9.579 731129031700762250 731117804387717674 6244 +1 C21H24O6 [M + K]+ C21H24KO6+ Shikimates and Phenylpropanoids 0.914 Lignans 0.627 Furofuranoid lignans 0.301 Benzenoids 0.983 Phenol ethers 0.748 Anisoles 0.748 Anisoles 0.748 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 411.121 575 9.580 731129000725826844 731117804425466414 6245 +3 C37H47N5O5 [M + K]+ C37H47KN5O5+ Amino acids and Peptides 0.213 Tryptophan alkaloids 0.036 Chalcones 0.115 Organic acids and derivatives 0.971 Carboxylic acids and derivatives 0.952 Amino acids, peptides, and analogues 0.615 Amino acids and derivatives 0.609 Amino acids and derivatives 0.609 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Azoles; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 680.318 575 9.582 731128988876917892 731117804463215154 6246 +2 C29H40N4O12 [M + H]+ C29H41N4O12+ Alkaloids 0.642 Nicotinic acid alkaloids 0.514 Pyridine alkaloids 0.516 Benzenoids 0.885 Phenol ethers 0.800 Anisoles 0.842 Anisoles 0.842 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 637.273 575 9.582 731129154887471645 731117804505158198 6247 +1 C34H38N2O10 [M + Na]+ C34H38N2NaO10+ Alkaloids 0.412 Tyrosine alkaloids 0.399 Isoindole alkaloids 0.109 Benzenoids 0.946 Phenol ethers 0.502 Phenol ethers 0.502 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 657.242 575 9.582 731128981662714903 731117804542906938 6248 +1 C15H25NO2 [M + H]+ C15H26NO2+ Fatty acids 0.518 Fatty amides 0.552 Piperidine alkaloids 0.437 Organic acids and derivatives 0.993 Carboxylic acids and derivatives 0.986 Carboxylic acid derivatives 0.972 Carboxylic acid amides 0.953 Secondary carboxylic acid amides 0.534 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 252.196 575 9.583 731128983072001068 731117804580655678 6249 +1 C30H38N2O6 [M + H]+ C30H39N2O6+ Amino acids and Peptides 0.273 Lysine alkaloids 0.300 Piperidine alkaloids 0.617 Phenylpropanoids and polyketides 0.798 Cinnamic acids and derivatives 0.835 Cinnamic acids and derivatives 0.835 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 523.281 575 9.583 731128983806004299 731117804693901898 6252 +1 C30H38N2O6 [M + Na]+ C30H38N2NaO6+ Alkaloids 0.301 Oligopeptides 0.354 Cytochalasan alkaloids 0.048 Organic acids and derivatives 0.986 Carboxylic acids and derivatives 0.970 Amino acids, peptides, and analogues 0.805 Amino acids and derivatives 0.799 Amino acids and derivatives 0.799 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 545.263 575 9.583 731129011161255328 731117804618404418 6250 +1 C24H30O8 [M + H3N + H]+ C24H34NO8+ Shikimates and Phenylpropanoids 0.999 Lignans 0.999 Furofuranoid lignans 0.627 Lignans, neolignans and related compounds 0.956 Furanoid lignans 0.983 Tetrahydrofuran lignans 0.721 Tetrahydrofuran lignans 0.721 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Furofurans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 464.229 575 9.583 731129028114632290 731117804769399374 6253 +1 C13H20N4O4 [M + Na]+ C13H20N4NaO4+ Alkaloids 0.728 Histidine alkaloids 0.188 Imidazole alkaloids 0.188 Benzenoids 0.955 Phenol ethers 0.993 Anisoles 0.983 Anisoles 0.983 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 319.137 575 9.585 731129157068509756 731117804807148114 6255 +2 C11H20N4O2 [M + Na]+ C11H20N4NaO2+ Alkaloids 0.896 Pseudoalkaloids (transamidation) 0.891 Purine alkaloids 0.878 Organoheterocyclic compounds 0.984 Imidazopyrimidines 0.878 Purines and purine derivatives 0.879 Xanthines 0.931 Xanthines 0.931 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Imidazoles; Lactams; Purines and purine derivatives; Xanthines; Organic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Pyrimidones; Organooxygen compounds; Organic carbonic acids and derivatives; Azoles; Ureas; Purinones; Diazines; 6-oxopurines; Imidazopyrimidines; Substituted imidazoles; N-substituted imidazoles; Amines; Primary amines; Vinylogous amides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 263.147 575 9.585 731129046456323850 731117804849091158 6256 +1 C34H38N2O10 [M + H]+ C34H39N2O10+ Shikimates and Phenylpropanoids 0.657 Phenylpropanoids (C6-C3) 0.414 Yohimbine-like alkaloids 0.087 Phenylpropanoids and polyketides 0.991 Cinnamic acids and derivatives 0.996 Hydroxycinnamic acids and derivatives 0.841 Coumaric acids and derivatives 0.854 Coumaric acids and derivatives 0.854 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 635.260 575 9.586 731129074683990036 731117804891034202 6257 +1 C13H12O3 [M + H]+ C13H13O3+ Shikimates and Phenylpropanoids 0.816 Styrylpyrones 0.428 Kavalactones and derivatives 0.432 Organoheterocyclic compounds 0.972 Benzodioxoles 0.932 Benzodioxoles 0.932 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Benzodioxoles; Organooxygen compounds; Monocarboxylic acids and derivatives; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 217.086 575 9.587 731128991582244025 731117804932977246 6258 +1 C17H19NO5 [M + H]+ C17H20NO5+ Alkaloids 0.533 Phenylpropanoids (C6-C3) 0.910 Cinnamic acid amides 0.753 Phenylpropanoids and polyketides 0.972 Cinnamic acids and derivatives 0.955 Cinnamic acids and derivatives 0.955 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid imides; N-substituted carboxylic acid imides; Carbonyl compounds; Hydropyridines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dicarboximides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 318.134 575 9.587 731129047551037237 731117804974920290 6259 +1 C24H30O8 [M + H]+ C24H31O8+ Shikimates and Phenylpropanoids 0.997 Lignans 0.995 Furanoid lignans 0.396 Lignans, neolignans and related compounds 0.883 Furanoid lignans 0.901 Tetrahydrofuran lignans 0.589 Tetrahydrofuran lignans 0.589 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 447.202 575 9.588 731128990240066712 731117805012669030 6260 +1 C24H30O8 [M + Na]+ C24H30NaO8+ Shikimates and Phenylpropanoids 0.989 Lignans 0.998 Furanoid lignans 0.308 Lignans, neolignans and related compounds 0.914 Furanoid lignans 0.681 Furanoid lignans 0.681 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Carboxylic acids and derivatives; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Acetals; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 469.184 575 9.588 731128998611897585 731117805050417770 6261 +1 C20H22O5 [M + H]+ C20H23O5+ Shikimates and Phenylpropanoids 0.999 Lignans 0.992 Furanoid lignans 0.816 Lignans, neolignans and related compounds 0.901 Lignans, neolignans and related compounds 0.901 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 343.154 575 9.588 731129159635423827 731117805092360814 6262 +2 C27H33NO9 [M + Na]+ C27H33NNaO9+ Shikimates and Phenylpropanoids 0.461 Tyrosine alkaloids 0.566 Isoquinoline alkaloids 0.196 Phenylpropanoids and polyketides 0.700 Cinnamic acids and derivatives 0.655 Cinnamic acids and derivatives 0.655 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty acid esters; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 538.208 575 9.588 731129021953199616 731117805134303858 6263 +1 C34H38N2O10 [M - H2O + H]+ C34H37N2O9+ Alkaloids 0.434 Tryptophan alkaloids 0.287 Yohimbine-like alkaloids 0.625 Alkaloids and derivatives 0.292 Yohimbine alkaloids 0.509 Yohimbine alkaloids 0.509 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Styrenes; Coumaric acids and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Tertiary carboxylic acid amides; Yohimbine alkaloids; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 617.250 575 9.588 731129080132390954 731117805167858294 6264 +1 C17H15NO7 [M + H]+ C17H16NO7+ Amino acids and Peptides 0.559 Phenylpropanoids (C6-C3) 0.732 Cinnamic acid amides 0.454 Phenylpropanoids and polyketides 0.865 Cinnamic acids and derivatives 0.850 Cinnamic acids and derivatives 0.850 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid imides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dicarboximides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 346.094 575 9.589 731128996086926556 731117805281104514 6267 +1 C8H13N3O3 [M + Na]+ C8H13N3NaO3+ Alkaloids 0.698 Histidine alkaloids 0.314 Imidazole alkaloids 0.316 Organic oxygen compounds 1.000 Organooxygen compounds 0.994 Ethers 0.586 Alkyl aryl ethers 0.516 Alkyl aryl ethers 0.516 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organonitrogen compounds; Organooxygen compounds; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 222.084 575 9.589 731129022578150935 731117805243355774 6266 +1 C23H30O2 [M + H]+ C23H31O2+ Terpenoids 0.917 Meroterpenoids 0.829 Miscellaneous meroterpenoids 0.198 Benzenoids 0.988 Phenols 0.920 1-hydroxy-2-unsubstituted benzenoids 0.900 1-hydroxy-2-unsubstituted benzenoids 0.900 Organic compounds; Lipids and lipid-like molecules; Phenols; Prenol lipids; Organooxygen compounds; Benzene and substituted derivatives; Benzenoids; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 339.232 576 9.592 731129081243881544 731117805360796298 6269 +1 C20H20O5 [M + H]+ C20H21O5+ Shikimates and Phenylpropanoids 0.999 Lignans 0.954 Furanoid lignans 0.477 Lignans, neolignans and related compounds 0.685 Lignans, neolignans and related compounds 0.685 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Benzene and substituted derivatives; Benzenoids; 2-arylbenzofuran flavonoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 341.138 576 9.593 731129021047229941 731117805398545038 6270 +1 C15H19NO3 [M + H]+ C15H20NO3+ Alkaloids 0.317 Phenylpropanoids (C6-C3) 0.887 Cinnamic acid amides 0.713 Organoheterocyclic compounds 0.995 Benzodioxoles 0.994 Benzodioxoles 0.994 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 262.144 576 9.593 731129049178427211 731117805444682386 6271 +1 C38H55N5O7 [M + K]+ C38H55KN5O7+ Amino acids and Peptides 0.447 Phenylpropanoids (C6-C3) 0.140 Polyamines 0.074 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.988 Amino acids, peptides, and analogues 0.630 Amino acids and derivatives 0.627 Amino acids and derivatives 0.627 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Styrenes; Alkyl aryl ethers; Phenols; Catechols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Benzenediols; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 732.375 576 9.593 731129041335078606 731117805486625430 6272 +1 C26H35NO9 [M + H]+ C26H36NO9+ Amino acids and Peptides 0.297 Tyrosine alkaloids 0.497 Isoquinoline alkaloids 0.089 Benzenoids 0.967 Phenol ethers 0.879 Anisoles 0.862 Anisoles 0.862 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 506.239 576 9.594 731129139263689177 731117805570511518 6274 +1 C23H30O2 [M + H3N + H]+ C23H34NO2+ Terpenoids 0.985 Meroterpenoids 0.898 Miscellaneous meroterpenoids 0.177 Benzenoids 0.958 Phenols 0.816 Benzenediols 0.561 Benzenediols 0.561 Organic compounds; Lipids and lipid-like molecules; Phenols; Ethers; Prenol lipids; Organooxygen compounds; Benzenediols; Quinone and hydroquinone lipids; Benzene and substituted derivatives; Benzenoids; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 356.259 576 9.594 731137275634699267 731117805532762778 6273 +1 C23H30O7 [M + H3N + H]+ C23H34NO7+ Shikimates and Phenylpropanoids 0.996 Lignans 0.998 Neolignans 0.883 Lignans, neolignans and related compounds 0.887 Lignans, neolignans and related compounds 0.887 Organic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Phenylpropanes; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 436.234 576 9.595 731129080820256822 731117805608260258 6275 +4 C21H30N4O4 [M + K]+ C21H30KN4O4+ Alkaloids 0.480 Small peptides 0.335 Dipeptides 0.055 Organic acids and derivatives 0.959 Carboxylic acids and derivatives 0.898 Amino acids, peptides, and analogues 0.638 Amino acids and derivatives 0.634 Amino acids and derivatives 0.634 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 441.189 576 9.596 731129002839756090 731117805650203302 6276 +1 C30H34N2O8 [M + K]+ C30H34KN2O8+ Alkaloids 0.560 Tyrosine alkaloids 0.160 Pyridine alkaloids 0.032 Benzenoids 0.980 Benzene and substituted derivatives 0.881 Methoxybenzenes 0.783 Dimethoxybenzenes 0.509 Dimethoxybenzenes 0.509 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 589.195 576 9.596 731129064563134394 731117805687952042 6277 +1 C38H38N6O4 [M + H]+ C38H39N6O4+ Amino acids and Peptides 0.882 Oligopeptides 0.395 Cyclic peptides 0.165 Organic acids and derivatives 0.954 Carboxylic acids and derivatives 0.898 Amino acids, peptides, and analogues 0.843 Amino acids and derivatives 0.833 Alpha amino acids and derivatives 0.728 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Lactams; Piperidines; Indoles and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Indoles; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 643.303 576 9.597 731129198130746173 731117805725700782 6278 +1 C30H34N2O8 [M + Na]+ C30H34N2NaO8+ Alkaloids 0.634 Tyrosine alkaloids 0.196 Isoquinoline alkaloids 0.081 Benzenoids 0.996 Benzene and substituted derivatives 0.894 Benzoic acids and derivatives 0.573 Benzoic acids and derivatives 0.573 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 573.221 576 9.598 731129082036605023 731117805767643826 6279 +1 C14H15NO [M + H]+ C14H16NO+ Amino acids and Peptides 0.905 Phenylpropanoids (C6-C3) 0.990 Cinnamic acid amides 0.991 Phenylpropanoids and polyketides 0.997 Cinnamic acids and derivatives 0.999 Cinnamic acid amides 0.909 Cinnamic acid amides 0.909 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 214.123 576 9.599 731129003301129533 731117805809586870 6280 +1 C27H25NO6 [M + H]+ C27H26NO6+ Alkaloids 0.766 Tyrosine alkaloids 0.398 Isoquinoline alkaloids 0.091 Benzenoids 0.992 Benzene and substituted derivatives 0.881 Benzene and substituted derivatives 0.881 Organic compounds; Organoheterocyclic compounds; Ketones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Cyclic ketones; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 460.176 576 9.600 731129086042165395 731117805885084350 6282 +3 C24H35N5O10 [M + H]+ C24H36N5O10+ Amino acids and Peptides 0.855 Oligopeptides 0.797 Linear peptides 0.464 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.982 Amino acids, peptides, and analogues 0.680 Amino acids and derivatives 0.661 N-acyl-alpha amino acids and derivatives 0.581 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 554.248 576 9.602 731129037526650555 731117805922833090 6283 +1 C27H37NO11 [M + Na]+ C27H37NNaO11+ Alkaloids 0.747 Tyrosine alkaloids 0.419 Terpenoid tetrahydroisoquinoline alkaloids 0.276 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.764 Glycosyl compounds 0.630 O-glycosyl compounds 0.658 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 574.225 576 9.602 731129049681743711 731117805964776134 6284 +2 C19H17N3O6 [M + K]+ C19H17KN3O6+ Alkaloids 0.940 Anthranilic acid alkaloids 0.444 Pyrroloquinoline alkaloids 0.579 Benzenoids 0.956 Phenol ethers 0.686 Anisoles 0.611 Anisoles 0.611 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 422.075 576 9.602 731129122075431295 731117806002524874 6285 +1 C18H17NO3 [M + Na]+ C18H17NNaO3+ Alkaloids 0.793 Anthranilic acid alkaloids 0.420 Acridone alkaloids 0.129 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Ethers 0.618 Alkyl aryl ethers 0.576 Alkyl aryl ethers 0.576 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 318.111 576 9.603 731129007042448729 731117806044467918 6286 +1 C19H38N2O3 [M + H]+ C19H39N2O3+ Alkaloids 0.852 Tyrosine alkaloids 0.395 Phenylethylamines 0.196 Benzenoids 0.854 Phenol ethers 0.709 Anisoles 0.721 Anisoles 0.721 Organic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Anisoles; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Fatty Acyls; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 343.296 576 9.604 731129007482850655 731117806086410962 6287 +1 C26H25NO8 [M + H]+ C26H26NO8+ Amino acids and Peptides 0.391 Polycyclic aromatic polyketides 0.235 Anthraquinones and anthrones 0.106 Benzenoids 0.977 Benzene and substituted derivatives 0.829 Benzoyl derivatives 0.510 Benzoyl derivatives 0.510 Organic compounds; Organoheterocyclic compounds; Ketones; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl ketones; Vinylogous acids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 480.166 576 9.604 731129042798890724 731117806128354006 6288 +1 C15H12NO3 [M + H]+ C15H13NO3+ Alkaloids 0.854 Anthranilic acid alkaloids 0.615 Acridone alkaloids 0.404 Benzenoids 0.956 Benzenoids 0.956 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Organonitrogen compounds; Organooxygen compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 255.089 576 9.605 731129013262601638 731117806166102746 6289 +1 C30H34N2O8 [M + H]+ C30H35N2O8+ Alkaloids 0.799 Macrolides 0.191 Cytochalasan alkaloids 0.102 Benzenoids 0.916 Benzene and substituted derivatives 0.569 Benzene and substituted derivatives 0.569 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 551.239 576 9.605 731129013916913095 731117806216434398 6290 +1 C30H34N2O10 [M + H]+ C30H35N2O10+ Shikimates and Phenylpropanoids 0.331 Coumarins 0.315 Simple coumarins 0.307 Organic acids and derivatives 0.992 Carboxylic acids and derivatives 0.975 Amino acids, peptides, and analogues 0.534 Amino acids and derivatives 0.538 Alpha amino acids and derivatives 0.527 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Anilides; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 583.229 576 9.605 731129192531350286 731117806254183138 6291 +1 C18H17NO3 [M + H]+ C18H18NO3+ Alkaloids 0.930 Anthranilic acid alkaloids 0.605 Quinoline alkaloids 0.113 Organoheterocyclic compounds 0.965 Quinolines and derivatives 0.590 Quinolones and derivatives 0.504 Quinolones and derivatives 0.504 Organic compounds; Organoheterocyclic compounds; Quinolones and derivatives; Ketones; Ethers; Organonitrogen compounds; Organooxygen compounds; Quinolines and derivatives; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 296.129 576 9.605 731129024184569408 731117806300320486 6292 +1 C30H34N2O11 [M + H]+ C30H35N2O11+ Alkaloids 0.282 Coumarins 0.171 Terpenoid tetrahydroisoquinoline alkaloids 0.279 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.900 Glycosyl compounds 0.854 O-glycosyl compounds 0.761 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 599.224 576 9.605 731129179851969256 731117806380012266 6293 +1 C15H23NO2 [M + H]+ C15H24NO2+ Alkaloids 0.325 Pseudoalkaloids (transamidation) 0.231 Phenylethylamines 0.274 Benzenoids 0.972 Phenol ethers 0.680 Phenol ethers 0.680 Organic compounds; Alkyl aryl ethers; Alcohols and polyols; Ethers; Organonitrogen compounds; Organooxygen compounds; 1,2-aminoalcohols; Dialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Secondary amines; Alkanolamines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 250.180 576 9.606 731129180615332595 731117806459704050 6296 +1 C23H28N2O5 [M + Na]+ C23H28N2NaO5+ Alkaloids 0.982 Lysine alkaloids 0.852 Piperidine alkaloids 0.669 Organoheterocyclic compounds 0.999 Piperidines 0.981 N-acylpiperidines 0.930 N-acylpiperidines 0.930 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Dialkyl ethers; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 435.190 576 9.606 731129085907947656 731117806497452790 6297 +4 C21H14N6O3 [M + K]+ C21H14KN6O3+ Alkaloids 0.784 Anthranilic acid alkaloids 0.367 Benzodiazepine alkaloids 0.059 Benzenoids 0.988 Benzene and substituted derivatives 0.874 Benzene and substituted derivatives 0.874 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid derivatives; Diazines; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 437.077 576 9.607 731129082049187946 731117806572950270 6299 +1 C23H28N2O5 [M + H]+ C23H29N2O5+ Alkaloids 0.970 Lysine alkaloids 0.992 Piperidine alkaloids 0.997 Organoheterocyclic compounds 1.000 Benzodioxoles 0.995 Benzodioxoles 0.995 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 413.208 576 9.608 731129193819001625 731117806610699010 6300 +1 C20H35NO3 [M + H]+ C20H36NO3+ Fatty acids 1.000 Fatty amides 0.982 N-acyl ethanolamines (endocannabinoids) 0.961 Lipids and lipid-like molecules 0.933 Fatty Acyls 0.927 Fatty amides 0.887 N-acyl amines 0.851 N-acyl amines 0.851 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acylethanolamines; Secondary carboxylic acid amides; Carbonyl compounds; 1,2-aminoalcohols; Amines; Alkanolamines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 338.270 576 9.608 731129032606731926 731117806686196486 6301 +1 C19H19N3O2 [M + H]+ C19H20N3O2+ Alkaloids 0.987 Tryptophan alkaloids 0.525 Carboline alkaloids 0.815 Organoheterocyclic compounds 1.000 Piperidines 0.940 N-acylpiperidines 0.947 N-acylpiperidines 0.947 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; 2-heteroaryl carboxamides; Chemical entities 322.155 577 9.610 731129044963151600 731117806728139530 6303 +1 C17H20F2N2O2 [M + H]+ C17H21F2N2O2+ Alkaloids 0.893 Lysine alkaloids 0.159 Acridone alkaloids 0.182 Organoheterocyclic compounds 0.985 Piperidines 0.925 N-acylpiperidines 0.774 N-acylpiperidines 0.774 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Organofluorides; Tertiary carboxylic acid amides; Benzene and substituted derivatives; Benzenoids; Amines; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 323.158 577 9.610 731129089481494709 731117806807831314 6305 +1 C12H10O5 [M + H]+ C12H11O5+ Shikimates and Phenylpropanoids 0.849 Coumarins 0.904 Simple coumarins 0.425 Phenylpropanoids and polyketides 0.652 Coumarins and derivatives 0.618 Coumarins and derivatives 0.618 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Coumarins and derivatives; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Pyranones and derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 235.060 577 9.610 731129197627429668 731117806765888270 6304 +1 C17H21NO5 [M + Na]+ C17H21NNaO5+ Alkaloids 0.962 Lysine alkaloids 0.127 Isoquinoline alkaloids 0.046 Benzenoids 0.967 Phenol ethers 0.760 Anisoles 0.777 Anisoles 0.777 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 342.132 577 9.611 731129201993700198 731117806883328794 6307 +1 C17H21NO5 [M + K]+ C17H21KNO5+ Alkaloids 0.869 Tyrosine alkaloids 0.306 Amarylidaceae alkaloids 0.039 Organoheterocyclic compounds 0.972 Benzodioxoles 0.790 Benzodioxoles 0.790 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Ethers; Organic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Acetals; Secondary alcohols; Benzenoids; Amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 358.105 577 9.612 731129133546852780 731117806963020578 6309 +1 C13H22N4O4 [M + Na]+ C13H22N4NaO4+ Alkaloids 0.590 Small peptides 0.295 Imidazole alkaloids 0.054 Organic acids and derivatives 0.822 Carboxylic acids and derivatives 0.666 Amino acids, peptides, and analogues 0.531 Amino acids and derivatives 0.531 Amino acids and derivatives 0.531 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 321.153 577 9.612 731129046598930206 731117807046906666 6311 +1 C31H34N2O7 [M + H]+ C31H35N2O7+ Alkaloids 0.356 Lysine alkaloids 0.081 Piperidine alkaloids 0.054 Organoheterocyclic compounds 0.995 Benzodioxoles 0.979 Benzodioxoles 0.979 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 547.245 577 9.612 731129098536997089 731117807097238318 6312 +1 C17H21NO5 [M + H]+ C17H22NO5+ Alkaloids 0.965 Lysine alkaloids 0.919 Piperidine alkaloids 0.912 Organoheterocyclic compounds 0.998 Piperidines 0.981 N-acylpiperidines 0.984 N-acylpiperidines 0.984 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 320.150 577 9.613 731129033571421858 731117807139181362 6313 +1 C22H33NO2 [M + H]+ C22H34NO2+ Alkaloids 0.961 Tyrosine alkaloids 0.788 Isoquinoline alkaloids 0.397 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Ethers 0.481 Alkyl aryl ethers 0.568 Alkyl aryl ethers 0.568 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Organonitrogen compounds; Organooxygen compounds; Benzenoids; Amines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 344.259 577 9.613 731129038587809475 731117807189513014 6314 +1 C24H32O8 [M + Na]+ C24H32NaO8+ Shikimates and Phenylpropanoids 0.899 Lignans 0.402 Furocoumarins 0.175 Benzenoids 0.959 Phenol ethers 0.879 Anisoles 0.881 Anisoles 0.881 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 471.200 577 9.618 731129069311086556 731117807269204794 6315 +1 C15H17NO2 [M + H]+ C15H18NO2+ Alkaloids 0.681 Lysine alkaloids 0.748 Piperidine alkaloids 0.935 Phenylpropanoids and polyketides 0.803 Cinnamic acids and derivatives 0.852 Cinnamic acids and derivatives 0.852 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 244.134 577 9.622 731129099493298414 731117807311147838 6317 +1 C31H34N2O9 [M + H]+ C31H35N2O9+ Polyketides 0.488 Polycyclic aromatic polyketides 0.218 Simple coumarins 0.126 Organic acids and derivatives 0.981 Carboxylic acids and derivatives 0.903 Amino acids, peptides, and analogues 0.723 Amino acids and derivatives 0.722 Proline and derivatives 0.719 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ketones; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; N-acylpyrrolidines; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Proline and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 579.234 577 9.623 731129073962569737 731117807348896578 6318 +2 C26H22ClN3O6 [M + K]+ C26H22ClKN3O6+ Alkaloids 0.803 Anthranilic acid alkaloids 0.411 Acridone alkaloids 0.107 Benzenoids 1.000 Phenol ethers 0.968 Anisoles 0.935 Anisoles 0.935 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Aryl chlorides; Organochlorides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 546.083 577 9.624 731129592995110390 731117807386645318 6319 +1 C19H25NO3 [M + H]+ C19H26NO3+ Alkaloids 0.984 Lysine alkaloids 0.992 Piperidine alkaloids 0.998 Organoheterocyclic compounds 0.998 Benzodioxoles 0.853 Benzodioxoles 0.853 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 316.191 578 9.625 731129096603422924 731117807428588362 6320 +1 C15H32N6O3 [M + H]+ C15H33N6O3+ Alkaloids 0.680 Histidine alkaloids 0.320 Imidazole alkaloids 0.318 Organoheterocyclic compounds 0.985 Triazines 0.680 1,3,5-triazines 0.836 Alkoxy-S-triazines 0.655 Alkoxy-S-triazines 0.655 Organic compounds; Organoheterocyclic compounds; Triazines; Alkyl aryl ethers; Organonitrogen compounds; Organooxygen compounds; Azoles; Aminotriazines; Amines; Primary amines; N-aliphatic s-triazines; 1,3,5-triazines; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Alkoxy-S-triazines; Organic nitrogen compounds; 1,3,5-triazine-2,4-diamines; Chemical entities 345.262 578 9.626 731129597252328972 731117807466337102 6321 +1 C25H21NO9 [M + K]+ C25H21KNO9+ Polyketides 0.789 Polycyclic aromatic polyketides 0.209 Depsides and depsidones 0.144 Benzenoids 0.999 Benzene and substituted derivatives 0.880 Methoxybenzenes 0.844 Dimethoxybenzenes 0.517 Dimethoxybenzenes 0.517 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzofurans; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl ketones; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 518.087 578 9.629 731129429748603196 731117807537640274 6322 +1 C24H20N2O8 [M + K]+ C24H20KN2O8+ Polyketides 0.177 Coumarins 0.137 Simple coumarins 0.087 Benzenoids 0.987 Benzene and substituted derivatives 0.920 Nitrobenzenes 0.513 Nitrobenzenes 0.513 Organic compounds; Organoheterocyclic compounds; Nitrobenzenes; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acids; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 503.085 578 9.633 731129082888048761 731117807617332058 6325 +1 C22H24O7 [M + Na]+ C22H24NaO7+ Shikimates and Phenylpropanoids 0.981 Xanthones 0.800 Plant xanthones 0.873 Organoheterocyclic compounds 0.995 Benzopyrans 0.991 1-benzopyrans 0.992 Dibenzopyrans 0.835 Xanthones 0.866 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Phenols; Anisoles; Chromones; Xanthenes; Xanthones; Ethers; Organic acids and derivatives; Organooxygen compounds; Pyranones and derivatives; Phenol ethers; Benzenoids; Dibenzopyrans; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 423.142 578 9.633 731129085433991296 731117807726383966 6326 +1 C8H13FN2O2 [M + Na]+ C8H13FN2NaO2+ Amino acids and Peptides 0.562 Small peptides 0.310 Aminoacids 0.112 Benzenoids 0.879 Benzene and substituted derivatives 0.975 Nitrobenzenes 0.658 Nitrobenzenes 0.658 Organic compounds; Halobenzenes; Nitrobenzenes; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl fluorides; Fluorobenzenes; Organic nitro compounds; Organic oxoazanium compounds; Organofluorides; Benzene and substituted derivatives; Benzenoids; Aryl halides; Allyl-type 1,3-dipolar organic compounds; Organic oxides; C-nitro compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Nitroaromatic compounds; Organic nitrogen compounds; Chemical entities 211.086 578 9.635 731129432927885649 731117807768327010 6329 +1 C16H12O5 [M + H]+ C16H13O5+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.999 Flavones 0.999 Phenylpropanoids and polyketides 0.998 Flavonoids 0.998 O-methylated flavonoids 0.988 7-O-methylated flavonoids 0.874 7-O-methylated flavonoids 0.874 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Phenols; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavones; Benzene and substituted derivatives; Phenol ethers; Benzenoids; O-methylated flavonoids; 7-O-methylated flavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 285.076 578 9.637 731129087220764841 731117807889961838 6332 +1 C21H20O6 [M + H]+ C21H21O6+ Shikimates and Phenylpropanoids 0.998 Coumarins 0.800 Simple coumarins 0.746 Phenylpropanoids and polyketides 0.904 Isoflavonoids 0.713 Isoflavonoids 0.713 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Coumarins and derivatives; Ethers; Phenylpropanoids and polyketides; Benzodioxoles; Organooxygen compounds; Pyranones and derivatives; Acetals; Phenol ethers; Benzenoids; Isoflavonoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 369.134 578 9.638 731129104752955653 731117807931904882 6333 +1 C12H10O3 [M + H]+ C12H11O3+ Shikimates and Phenylpropanoids 0.939 Styrylpyrones 0.473 Kavalactones and derivatives 0.473 Organoheterocyclic compounds 0.675 Pyrans 0.670 Pyranones and derivatives 0.646 Pyranones and derivatives 0.646 Organic compounds; Organoheterocyclic compounds; Pyrans; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Pyranones and derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 203.071 578 9.638 731129051866976097 731117807969653622 6334 +1 C13H14O4 [M + H]+ C13H15O4+ Shikimates and Phenylpropanoids 0.701 Coumarins 0.230 Cinnamic acids and derivatives 0.051 Benzenoids 0.939 Benzenoids 0.939 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Methyl esters; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 235.097 578 9.638 731129109488324902 731117808049345406 6336 +1 C14H14O3 [M + H]+ C14H15O3+ Shikimates and Phenylpropanoids 0.874 Coumarins 0.329 Kavalactones and derivatives 0.177 Benzenoids 0.991 Phenol ethers 0.794 Anisoles 0.789 Anisoles 0.789 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 231.102 578 9.638 731129113753932081 731117808011596666 6335 +3 C20H23N5O3 [M + Na]+ C20H23N5NaO3+ Alkaloids 0.940 Pseudoalkaloids (transamidation) 0.165 Purine alkaloids 0.051 Benzenoids 0.971 Phenol ethers 0.952 Anisoles 0.932 Anisoles 0.932 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Aminopyrimidines and derivatives; Diazines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Imidolactams; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 404.169 578 9.638 731129245878703229 731117808087094146 6337 +2 C30H32N2O13 [M + H]+ C30H33N2O13+ Polyketides 0.317 Aromatic polyketides 0.323 Depsides and depsidones 0.537 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.996 Amino acids, peptides, and analogues 0.735 Amino acids and derivatives 0.735 N-acyl-alpha amino acids and derivatives 0.571 Organic compounds; Amino acids, peptides, and analogues; Styrenes; Coumaric acids and derivatives; Alpha amino acids and derivatives; Alkyl aryl ethers; Phenols; Anisoles; Benzoic acids and derivatives; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Methoxybenzoic acids and derivatives; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 629.196 578 9.638 731129389869160629 731117808137425798 6338 +1 C31H34N2O7 [M + Na]+ C31H34N2NaO7+ Alkaloids 0.352 Tyrosine alkaloids 0.181 Simple coumarins 0.068 Benzenoids 0.979 Phenol ethers 0.759 Anisoles 0.719 Anisoles 0.719 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 569.226 578 9.638 731129248382702737 731117808175174538 6339 +1 C22H24O7 [M + H]+ C22H25O7+ Shikimates and Phenylpropanoids 0.997 Lignans 0.994 Dibenzocyclooctadienes lignans 0.847 Lignans, neolignans and related compounds 0.655 Lignans, neolignans and related compounds 0.655 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 401.160 578 9.639 731129175192097489 731117808217117582 6340 +1 C18H25N3O6 [M + Na]+ C18H25N3NaO6+ Alkaloids 0.407 Histidine alkaloids 0.108 Imidazole alkaloids 0.107 Benzenoids 0.902 Phenol ethers 0.912 Anisoles 0.854 Anisoles 0.854 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 402.163 578 9.641 731129134738035127 731117808338752406 6343 +1 C14H16O4 [M + H]+ C14H17O4+ Shikimates and Phenylpropanoids 0.781 Phenylpropanoids (C6-C3) 0.558 Cinnamic acids and derivatives 0.130 Organoheterocyclic compounds 0.812 Benzopyrans 0.544 1-benzopyrans 0.558 1-benzopyrans 0.558 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; 1-benzopyrans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 249.112 578 9.641 731129250416940222 731117808380695450 6344 +1 C11H12O4 [M + H]+ C11H13O4+ Polyketides 0.327 Phenylpropanoids (C6-C3) 0.746 Cinnamic acids and derivatives 0.490 Benzenoids 0.961 Phenols 0.560 Methoxyphenols 0.658 Methoxyphenols 0.658 Organic compounds; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 209.081 579 9.643 731129070917504999 731117808422638494 6345 +1 C35H55NO12 [M + H]+ C35H56NO12+ Terpenoids 0.380 Pseudoalkaloids (transamidation) 0.265 Steroidal alkaloids 0.177 Lipids and lipid-like molecules 0.847 Prenol lipids 0.674 Terpene glycosides 0.705 Diterpene glycosides 0.502 Diterpene glycosides 0.502 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Steroids and steroid derivatives; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Steroidal glycosides; Carboxylic acid derivatives; Monosaccharides; Diterpenoids; Acetals; Secondary alcohols; Diterpene glycosides; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 682.380 579 9.644 731129081625563221 731117808460387234 6346 +1 C21H25NO3 [M + H]+ C21H26NO3+ Alkaloids 0.998 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Alkaloids and derivatives 0.520 Alkaloids and derivatives 0.520 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 340.191 579 9.645 731129257526285606 731117808498135974 6347 +1 C15H23F3O [M + H]+ C15H24F3O+ Terpenoids 0.937 Sesquiterpenoids 0.378 Bisabolane sesquiterpenoids 0.169 Benzenoids 0.744 Benzene and substituted derivatives 0.687 Benzene and substituted derivatives 0.687 Organic compounds; Alcohols and polyols; Organohalogen compounds; Organooxygen compounds; Alkyl fluorides; Organofluorides; Benzene and substituted derivatives; Benzenoids; Alkyl halides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 277.178 579 9.646 731129177251500764 731117808573633450 6348 +1 C16H15NO3 [M + H]+ C16H16NO3+ Alkaloids 0.692 Lysine alkaloids 0.495 Piperidine alkaloids 0.631 Organoheterocyclic compounds 1.000 Benzodioxoles 0.995 Benzodioxoles 0.995 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 270.113 579 9.648 731129092417507520 731117808615576494 6350 +1 C29H32N2O6 [M + H]+ C29H33N2O6+ Amino acids and Peptides 0.836 Tetramate alkaloids 0.047 Cyclopiazonic acid-tpye tetramate alkaloids 0.013 Organoheterocyclic compounds 0.981 Pyrrolidines 0.689 Phenylpyrrolidines 0.640 Phenylpyrrolidines 0.640 Organic compounds; Organoheterocyclic compounds; Pyrroles; Ketones; Alkyl aryl ethers; Enols; Anisoles; Lactams; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Pyrrolidones; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenylpyrrolidines; Phenol ethers; Benzenoids; Pyrrolidine-2-ones; Pyrrolidine-3-ones; Cyclic ketones; Vinylogous acids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 505.234 579 9.649 731129099644293369 731117808661713842 6351 +1 C27H24O6 [M + H]+ C27H25O6+ Shikimates and Phenylpropanoids 0.998 Stilbenoids 0.947 Oligomeric stibenes 0.923 Organoheterocyclic compounds 0.686 Coumarans 0.662 Coumarans 0.662 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Catechols; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzenediols; Benzene and substituted derivatives; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Coumarans; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 445.165 579 9.649 731129222864557044 731117808699462582 6352 +1 C22H26O5 [M + H]+ C22H27O5+ Shikimates and Phenylpropanoids 0.998 Lignans 0.984 Furanoid lignans 0.738 Lignans, neolignans and related compounds 0.670 Lignans, neolignans and related compounds 0.670 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Acetals; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 371.186 579 9.651 731129454394333724 731117808783348666 6353 +1 C31H40N2O6 [M + H]+ C31H41N2O6+ Alkaloids 0.679 Lysine alkaloids 0.668 Piperidine alkaloids 0.709 Organic acids and derivatives 0.994 Carboxylic acids and derivatives 0.988 Amino acids, peptides, and analogues 0.514 Amino acids and derivatives 0.512 Amino acids and derivatives 0.512 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 537.296 579 9.653 731129232209466417 731117808821097406 6355 +1 C22H26O4 [M + H]+ C22H27O4+ Shikimates and Phenylpropanoids 0.995 Lignans 0.945 Furanoid lignans 0.259 Lignans, neolignans and related compounds 0.734 Lignans, neolignans and related compounds 0.734 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 355.191 579 9.654 731129250215613619 731117808858846146 6356 +1 C31H38N2O6 [M + H]+ C31H39N2O6+ Alkaloids 0.445 Lysine alkaloids 0.705 Piperidine alkaloids 0.817 Organoheterocyclic compounds 0.996 Benzodioxoles 0.996 Benzodioxoles 0.996 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 535.281 579 9.656 731129254237951210 731117808896594886 6357 +1 C31H38N2O6 [M + Na]+ C31H38N2NaO6+ Alkaloids 0.729 Tyrosine alkaloids 0.279 Cytochalasan alkaloids 0.090 Benzenoids 0.956 Phenol ethers 0.669 Anisoles 0.605 Anisoles 0.605 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 557.263 579 9.656 731129256188302614 731117808934343626 6358 +1 C22H26O6 [M + H]+ C22H27O6+ Shikimates and Phenylpropanoids 0.994 Lignans 0.997 Furanoid lignans 0.882 Lignans, neolignans and related compounds 0.757 Furanoid lignans 0.590 Furanoid lignans 0.590 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Acetals; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 387.181 579 9.656 731129116035633492 731117808976286670 6359 +3 C14H18N4O2 [M + Na]+ C14H18N4NaO2+ Alkaloids 0.778 Pseudoalkaloids (transamidation) 0.163 Purine alkaloids 0.083 Organic oxygen compounds 1.000 Organooxygen compounds 0.998 Ethers 0.744 Alkyl aryl ethers 0.797 Alkyl aryl ethers 0.797 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Benzenoids; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 297.130 579 9.657 731129262353929567 731117809018229714 6360 +1 C21H23FN8O3 [M + H]+ C21H24FN8O3+ Alkaloids 0.668 Pseudoalkaloids (transamidation) 0.072 Purine alkaloids 0.030 Benzenoids 0.994 Phenol ethers 0.976 Anisoles 0.957 Anisoles 0.957 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Aryl fluorides; Fluorobenzenes; Organofluorides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aryl halides; Imidolactams; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 455.195 579 9.658 731129106963353872 731117809131475930 6363 +2 C18H31N5O3 [M + Na]+ C18H31N5NaO3+ Amino acids and Peptides 0.510 Linear polyketides 0.268 Open-chain polyketides 0.192 Organoheterocyclic compounds 0.807 Azoles 0.555 Azoles 0.555 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Guanidines; Azoles; Amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 388.231 580 9.658 731129203709170558 731117809169224670 6364 +1 C24H30O7 [M + K]+ C24H30KO7+ Shikimates and Phenylpropanoids 0.966 Lignans 0.931 Neolignans 0.206 Benzenoids 0.999 Benzene and substituted derivatives 0.962 Methoxybenzenes 0.953 Dimethoxybenzenes 0.814 Dimethoxybenzenes 0.814 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 469.163 580 9.659 731129117570748775 731117809206973410 6365 +1 C14H16O3 [M + H]+ C14H17O3+ Shikimates and Phenylpropanoids 0.831 Coumarins 0.577 Simple coumarins 0.226 Organoheterocyclic compounds 0.562 Benzopyrans 0.505 1-benzopyrans 0.517 1-benzopyrans 0.517 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Carbonyl compounds; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 233.118 580 9.659 731129266577593761 731117809248916454 6366 +1 C22H28O7 [M + H]+ C22H29O7+ Shikimates and Phenylpropanoids 0.998 Lignans 0.998 Furanoid lignans 0.948 Lignans, neolignans and related compounds 0.913 Furanoid lignans 0.917 Tetrahydrofuran lignans 0.770 7,7'-epoxylignans 0.890 7,7'-epoxylignans 0.890 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 405.191 580 9.659 731129613861773040 731117809290859498 6367 +1 C26H37NO7 [M + H]+ C26H38NO7+ Alkaloids 0.920 Tyrosine alkaloids 0.951 Isoquinoline alkaloids 0.727 Benzenoids 0.981 Phenol ethers 0.953 Anisoles 0.945 Anisoles 0.945 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Dialkyl ethers; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 476.265 580 9.660 731129470911503038 731117809332802542 6368 +1 C19H21O5 [M + H]+ C19H22O5+ Shikimates and Phenylpropanoids 0.961 Phenylpropanoids (C6-C3) 0.230 Cinnamoyl phenols 0.121 Benzenoids 1.000 Benzene and substituted derivatives 0.861 Methoxybenzenes 0.919 Dimethoxybenzenes 0.837 Dimethoxybenzenes 0.837 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 330.147 580 9.661 731129098398585047 731117809374745586 6369 +1 C20H18O5 [M + H]+ C20H19O5+ Shikimates and Phenylpropanoids 0.988 Lignans 0.422 Minor lignans 0.098 Organoheterocyclic compounds 0.998 Benzodioxoles 0.989 Benzodioxoles 0.989 Organic compounds; Organoheterocyclic compounds; Ethers; Phenylpropanoids and polyketides; Benzodioxoles; Benzofurans; Organooxygen compounds; Acetals; Benzenoids; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 339.123 580 9.661 731129107319869723 731117809496380410 6371 +1 C18H28N2O3 [M + H]+ C18H29N2O3+ Alkaloids 0.233 Lysine alkaloids 0.084 Piperidine alkaloids 0.227 Lipids and lipid-like molecules 0.643 Fatty Acyls 0.675 Fatty amides 0.711 N-acyl amines 0.678 N-acyl amines 0.678 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 321.218 580 9.661 731129269278725570 731117809416688630 6370 +2 C38H40N6O6 [M + H]+ C38H41N6O6+ Amino acids and Peptides 0.542 Oligopeptides 0.639 Cyclic peptides 0.393 Organic acids and derivatives 0.987 Carboxylic acids and derivatives 0.962 Amino acids, peptides, and analogues 0.887 Amino acids and derivatives 0.877 Alpha amino acids and derivatives 0.804 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Lactams; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 677.307 580 9.663 731129114869616970 731117809613820930 6374 +1 C24H30O7 [M + Na]+ C24H30NaO7+ Shikimates and Phenylpropanoids 0.971 Lignans 0.962 Furanoid lignans 0.302 Lignans, neolignans and related compounds 0.540 Lignans, neolignans and related compounds 0.540 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organooxygen compounds; Lignans, neolignans and related compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 453.189 580 9.663 731129155491451441 731117809534129150 6373 +1 C21H22O6 [M + H]+ C21H23O6+ Shikimates and Phenylpropanoids 0.994 Lignans 0.990 Furanoid lignans 0.696 Lignans, neolignans and related compounds 0.668 Lignans, neolignans and related compounds 0.668 Organic compounds; Organoheterocyclic compounds; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Acetals; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 371.149 580 9.663 731129479753095903 731117809693512714 6377 +1 C17H23N3O5 [M + Na]+ C17H23N3NaO5+ Alkaloids 0.761 Histidine alkaloids 0.494 Imidazole alkaloids 0.491 Organoheterocyclic compounds 0.953 Benzodioxoles 0.764 Benzodioxoles 0.764 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Acetals; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 372.153 580 9.664 731129150001107449 731117809777398802 6379 +1 C12H25N3OSi [M + Na]+ C12H25N3NaOSi+ Alkaloids 0.315 Ornithine alkaloids 0.139 Imidazole alkaloids 0.101 Organic acids and derivatives 0.708 Carboxylic acids and derivatives 0.472 Carboxylic acid derivatives 0.514 Carboxylic acid amides 0.571 Secondary carboxylic acid amides 0.521 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 278.166 580 9.664 731129160105185887 731117809735455758 6378 +1 C20H21NO4 [M + H]+ C20H22NO4+ Alkaloids 0.909 Tryptophan alkaloids 0.200 Isoquinoline alkaloids 0.276 Benzenoids 0.930 Benzenoids 0.930 Organic compounds; Organoheterocyclic compounds; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 340.155 580 9.664 731129119407853938 731117809852896282 6381 +1 C16H21NO3 [M + Na]+ C16H21NNaO3+ Alkaloids 0.284 Fatty amides 0.193 Pyrrolidine alkaloids 0.140 Benzenoids 0.979 Phenol ethers 0.795 Phenol ethers 0.795 Organic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 298.142 580 9.665 731129163578069644 731117809890645022 6382 +1 C17H14O4 [M + H]+ C17H15O4+ Shikimates and Phenylpropanoids 0.874 Flavonoids 0.261 Open-chained neoflavonoids 0.206 Benzenoids 0.984 Benzene and substituted derivatives 0.556 Benzene and substituted derivatives 0.556 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Benzene and substituted derivatives; Benzenoids; Methyl esters; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 283.097 580 9.665 731129276690060783 731117809970336806 6384 +1 C31H36N2O9 [M + H]+ C31H37N2O9+ Polyketides 0.245 Coumarins 0.543 Isocoumarins 0.302 Benzenoids 0.954 Phenols 0.793 1-hydroxy-2-unsubstituted benzenoids 0.763 1-hydroxy-2-unsubstituted benzenoids 0.763 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Phenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 581.250 580 9.665 731129480092834538 731117810008085546 6385 +1 C19H25NO4 [M + H]+ C19H26NO4+ Alkaloids 0.939 Lysine alkaloids 0.979 Piperidine alkaloids 0.992 Organoheterocyclic compounds 0.997 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 332.186 580 9.666 731129202840949617 731117810087777330 6387 +1 C21H22O6 [M + Na]+ C21H22NaO6+ Shikimates and Phenylpropanoids 0.989 Isoflavonoids 0.390 Isoflavones 0.370 Phenylpropanoids and polyketides 0.775 Isoflavonoids 0.552 Isoflavonoids 0.552 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Phenols; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Pyranones and derivatives; Phenol ethers; Benzenoids; Isoflavonoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 393.132 580 9.666 731129481112050420 731117810125526070 6388 +2 C39H49N5O6 [M + Na]+ C39H49N5NaO6+ Alkaloids 0.572 Tyrosine alkaloids 0.184 Isoquinoline alkaloids 0.095 Organic acids and derivatives 0.870 Carboxylic acids and derivatives 0.797 Amino acids, peptides, and analogues 0.698 Amino acids and derivatives 0.692 Alpha amino acids and derivatives 0.534 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 706.358 580 9.666 731129488879901473 731117810209412158 6390 +1 C21H22O4 [M + H]+ C21H23O4+ Shikimates and Phenylpropanoids 0.920 Lignans 0.605 Neolignans 0.191 Benzenoids 0.995 Phenol ethers 0.920 Anisoles 0.932 Anisoles 0.932 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 339.159 580 9.666 731129126433313162 731117810381378638 6394 +1 C20H20O4 [M + H]+ C20H21O4+ Shikimates and Phenylpropanoids 0.991 Lignans 0.387 Neolignans 0.107 Phenylpropanoids and polyketides 0.480 2-arylbenzofuran flavonoids 0.569 2-arylbenzofuran flavonoids 0.569 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Benzofurans; Organooxygen compounds; Phenol ethers; Benzenoids; 2-arylbenzofuran flavonoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 325.144 580 9.666 731129153662734854 731117810335241290 6393 +1 C18H18O5 [M + H]+ C18H19O5+ Shikimates and Phenylpropanoids 0.868 Naphthalenes 0.293 Naphthoquinones 0.143 Benzenoids 0.986 Phenol ethers 0.963 Anisoles 0.966 Anisoles 0.966 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 315.123 580 9.666 731129217994970079 731117810293298246 6392 +1 C20H20O4 [M + C2H3N + H]+ C22H24NO4+ Shikimates and Phenylpropanoids 0.662 Diterpenoids 0.247 Naphthoquinones 0.305 Benzenoids 0.991 Phenol ethers 0.645 Anisoles 0.700 Anisoles 0.700 Organic compounds; Organoheterocyclic compounds; Furans; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 366.170 580 9.666 731129226446492684 731117810494624850 6395 +1 C13H16O5 [M + H]+ C13H17O5+ Polyketides 0.826 Phloroglucinols 0.708 Acyl phloroglucinols 0.439 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbonyl compounds 0.982 Ketones 0.784 Alkyl-phenylketones 0.762 Organic compounds; Ketones; Acetophenones; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Monocarboxylic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl ketones; Aryl alkyl ketones; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Phenylketones; Alkyl-phenylketones; Organic oxygen compounds; Phenoxy compounds; Chemical entities 253.107 580 9.666 731129290174748274 731117810251355202 6391 +2 C28H23N5O5 [M + H]+ C28H24N5O5+ Alkaloids 0.612 Anthranilic acid alkaloids 0.180 Other indole diketopiperazine alkaloids 0.103 Benzenoids 0.996 Phenol ethers 0.892 Anisoles 0.895 Anisoles 0.895 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 510.176 580 9.667 731129227096609820 731117810532373590 6398 +1 C25H41N7O7 [M + H]+ C25H42N7O7+ Amino acids and Peptides 0.762 Oligopeptides 0.810 Linear peptides 0.320 Organic acids and derivatives 0.984 Carboxylic acids and derivatives 0.950 Amino acids, peptides, and analogues 0.843 Amino acids and derivatives 0.824 N-acyl-alpha amino acids and derivatives 0.567 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; Amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 552.315 580 9.667 731129230041011238 731117810574316634 6399 +1 C32H40N2O6 [M + H]+ C32H41N2O6+ Alkaloids 0.478 Lysine alkaloids 0.332 Piperidine alkaloids 0.417 Organoheterocyclic compounds 0.980 Benzodioxoles 0.979 Benzodioxoles 0.979 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 549.296 580 9.667 731129132863181217 731117810616259678 6400 +1 C31H36N2O9 [M + K]+ C31H36KN2O9+ Alkaloids 0.415 Tyrosine alkaloids 0.177 Pyridine alkaloids 0.051 Benzenoids 0.976 Phenol ethers 0.798 Anisoles 0.766 Anisoles 0.766 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Vinylogous amides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 619.206 580 9.669 731129161141178998 731117810700145766 6402 +1 C43H46O13 [M + Na]+ C43H46NaO13+ Shikimates and Phenylpropanoids 0.946 Flavonoids 0.623 Flavones 0.395 Phenylpropanoids and polyketides 0.853 Flavonoids 0.735 O-methylated flavonoids 0.500 4'-O-methylated flavonoids 0.518 4'-O-methylated flavonoids 0.518 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Flavones; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 4'-O-methylated flavonoids; 1-benzopyrans; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 793.284 580 9.669 731129154182828561 731117810742088810 6403 +3 C21H25FN4O4 [M + K]+ C21H25FKN4O4+ Alkaloids 0.645 Small peptides 0.105 Aminoacids 0.020 Organic acids and derivatives 0.930 Carboxylic acids and derivatives 0.866 Amino acids, peptides, and analogues 0.595 Amino acids and derivatives 0.596 Amino acids and derivatives 0.596 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Halobenzenes; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Azoles; Carboxylic acid amides; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 455.147 580 9.670 731129137233646031 731117810872112242 6405 +1 C16H21NO3 [M + H]+ C16H22NO3+ Alkaloids 0.441 Phenylpropanoids (C6-C3) 0.270 Piperidine alkaloids 0.245 Organoheterocyclic compounds 0.996 Benzodioxoles 0.993 Benzodioxoles 0.993 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 276.160 580 9.670 731129154925220390 731117810792420462 6404 +1 C20H22O4 [M + H]+ C20H23O4+ Shikimates and Phenylpropanoids 1.000 Lignans 0.997 Furanoid lignans 0.563 Lignans, neolignans and related compounds 0.945 Aryltetralin lignans 0.922 Aryltetralin lignans 0.922 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Benzenediols; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryltetralin lignans; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 327.160 580 9.671 731129146624692707 731117810955998330 6408 +1 C12H8O3 [M + H]+ C12H9O3+ Shikimates and Phenylpropanoids 0.812 Styrylpyrones 0.369 Kavalactones and derivatives 0.373 Organoheterocyclic compounds 0.995 Benzodioxoles 0.982 Benzodioxoles 0.982 Organic compounds; Organoheterocyclic compounds; Aldehydes; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 201.055 580 9.671 731129157110452808 731117810914055286 6407 +1 C29H41NO9 [M + Na]+ C29H41NNaO9+ Polyketides 0.480 Macrolides 0.578 Zearalenones 0.224 Lipids and lipid-like molecules 0.612 Fatty Acyls 0.511 Fatty acid esters 0.532 Fatty acid esters 0.532 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Carboxylic acid derivatives; Dialkyl ethers; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Amines; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 570.266 580 9.671 731129149762032110 731117811073438854 6411 +1 C31H36N2O9 [M + Na]+ C31H36N2NaO9+ Alkaloids 0.496 Tyrosine alkaloids 0.331 Isoquinoline alkaloids 0.042 Benzenoids 0.994 Phenol ethers 0.931 Anisoles 0.923 Anisoles 0.923 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; N-arylamides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 603.232 580 9.671 731129160499450475 731117811035690114 6410 +1 C13H20FNO4 [M + Na]+ C13H20FNNaO4+ Alkaloids 0.677 Cyclic polyketides 0.057 Phenylalanine-derived alkaloids 0.025 Benzenoids 0.821 Benzene and substituted derivatives 0.602 Halobenzenes 0.444 Fluorobenzenes 0.505 Fluorobenzenes 0.505 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 296.126 580 9.672 731129162231698049 731117811148936334 6413 +1 C12H19F2N3O2 [M + H]+ C12H20F2N3O2+ Alkaloids 0.954 Histidine alkaloids 0.078 Imidazole alkaloids 0.078 Organoheterocyclic compounds 0.992 Benzodioxoles 0.984 Benzodioxoles 0.984 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Azoles; Carboxylic acid amides; Alkyl fluorides; Carboxylic acid derivatives; Organofluorides; Acetals; Carbonyl compounds; Benzenoids; Alkyl halides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 276.152 580 9.672 731129164341432982 731117811195073682 6414 +1 C11H14O4 [M + H]+ C11H15O4+ Polyketides 0.410 Meroterpenoids 0.247 Prenyl quinone meroterpenoids 0.181 Benzenoids 0.744 Phenols 0.564 Methoxyphenols 0.564 Methoxyphenols 0.564 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 211.097 580 9.673 731129166446973601 731117811241211030 6415 +1 C17H19NO4 [M + H]+ C17H20NO4+ Alkaloids 0.993 Lysine alkaloids 0.994 Piperidine alkaloids 0.997 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 302.139 580 9.673 731129173384352454 731117811295736986 6416 +1 C21H24O5 [M + H]+ C21H25O5+ Shikimates and Phenylpropanoids 0.994 Lignans 0.641 Biaryl type diarylheptanoids 0.169 Lignans, neolignans and related compounds 0.500 Lignans, neolignans and related compounds 0.500 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 357.170 580 9.673 731129208255796126 731117811341874334 6417 +1 C16H19NO3 [M + H]+ C16H20NO3+ Alkaloids 0.157 Phenylpropanoids (C6-C3) 0.400 Cinnamic acid amides 0.073 Organoheterocyclic compounds 0.996 Benzodioxoles 0.994 Benzodioxoles 0.994 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 274.144 580 9.673 731129209237263294 731117811392205986 6418 +1 C23H28O5 [M + H]+ C23H29O5+ Shikimates and Phenylpropanoids 1.000 Lignans 1.000 Dibenzocyclooctadienes lignans 0.970 Phenylpropanoids and polyketides 0.443 Tannins 0.754 Hydrolyzable tannins 0.816 Hydrolyzable tannins 0.816 Organic compounds; Alkyl aryl ethers; Anisoles; Tannins; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Dibenzocyclooctadiene lignans; Hydrolyzable tannins; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 385.202 581 9.675 731129191747015421 731117811434149030 6419 +1 C13H20N4O3 [M + Na]+ C13H20N4NaO3+ Alkaloids 0.494 Ornithine alkaloids 0.044 Imidazole alkaloids 0.039 Benzenoids 0.938 Phenol ethers 0.842 Anisoles 0.776 Anisoles 0.776 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; N-acylpyrrolidines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 303.143 581 9.676 731129172017009335 731117811476092074 6420 +1 C17H19NO4 [M + Na]+ C17H19NNaO4+ Alkaloids 0.997 Tyrosine alkaloids 0.989 Isoquinoline alkaloids 0.709 Benzenoids 0.994 Phenanthrenes and derivatives 0.621 Phenanthrenes and derivatives 0.621 Organic compounds; Organoheterocyclic compounds; Phenanthrenes and derivatives; Ketones; Piperidines; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 324.121 581 9.676 731129197992334127 731117811513840814 6421 +1 C25H37N7O7 [M + H]+ C25H38N7O7+ Amino acids and Peptides 0.588 Oligopeptides 0.594 Cyclic peptides 0.175 Organic acids and derivatives 0.988 Carboxylic acids and derivatives 0.949 Amino acids, peptides, and analogues 0.825 Amino acids and derivatives 0.815 Alpha amino acids and derivatives 0.647 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrimidines and pyrimidine derivatives; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Organic carbonic acids and derivatives; Carboxylic acid amides; Ureas; Carboxylic acid derivatives; Diazines; Acetals; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 548.284 581 9.677 731129460740315729 731117811606115510 6423 +1 C30H32N2O6 [M + H]+ C30H33N2O6+ Alkaloids 0.466 Lysine alkaloids 0.118 Cinnamic acid amides 0.105 Phenylpropanoids and polyketides 0.935 Cinnamic acids and derivatives 0.927 Cinnamic acids and derivatives 0.927 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 517.234 581 9.682 731129210403279817 731117811643864250 6424 +1 C23H28O7 [M + H3N + H]+ C23H32NO7+ Shikimates and Phenylpropanoids 0.993 Lignans 0.900 Furofuranoid lignans 0.371 Benzenoids 0.995 Benzene and substituted derivatives 0.646 Methoxybenzenes 0.750 Dimethoxybenzenes 0.619 Dimethoxybenzenes 0.619 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cyclic ketones; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 434.218 581 9.683 731134935343070177 731117811685807294 6425 +1 C25H35NO7 [M + H]+ C25H36NO7+ Alkaloids 0.533 Tyrosine alkaloids 0.918 Isoquinoline alkaloids 0.119 Benzenoids 0.860 Phenol ethers 0.721 Anisoles 0.717 Anisoles 0.717 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 462.249 581 9.683 731134996437302702 731117811731944642 6426 +1 C20H23NO5 [M + Na]+ C20H23NNaO5+ Alkaloids 0.989 Tyrosine alkaloids 0.867 Isoquinoline alkaloids 0.469 Benzenoids 0.995 Phenol ethers 0.940 Anisoles 0.932 Anisoles 0.932 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 380.148 581 9.684 731129462912965250 731117811769693382 6427 +1 C20H23NO5 [M + H]+ C20H24NO5+ Alkaloids 0.946 Lysine alkaloids 0.838 Piperidine alkaloids 0.845 Organoheterocyclic compounds 0.998 Piperidines 0.962 N-acylpiperidines 0.873 N-acylpiperidines 0.873 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 358.165 581 9.684 731129222805836778 731117811807442122 6428 +1 C23H32O9 [M + H]+ C23H33O9+ Polyketides 0.902 Aromatic polyketides 0.120 Depsides and depsidones 0.124 Benzenoids 0.584 Benzenoids 0.584 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 453.213 581 9.684 731129349649979410 731117811849385166 6429 +1 C15H22O [M + H]+ C15H23O+ Terpenoids 0.991 Sesquiterpenoids 0.873 Humulane sesquiterpenoids 0.216 Lipids and lipid-like molecules 0.737 Prenol lipids 0.736 Sesquiterpenoids 0.636 Sesquiterpenoids 0.636 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Carbonyl compounds; Cyclic ketones; Organic oxides; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 219.175 581 9.686 731129172906201794 731117811891328210 6430 +1 C15H26O3 [M - H2O + H]+ C15H25O2+ Terpenoids 0.869 Sesquiterpenoids 0.671 Fatty alcohols 0.090 Lipids and lipid-like molecules 0.700 Lipids and lipid-like molecules 0.700 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organooxygen compounds; Secondary alcohols; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 237.185 581 9.686 731129463189789325 731117811937465558 6431 +1 C24H32O9 [M + H3N + H]+ C24H36NO9+ Polyketides 0.577 Linear polyketides 0.130 Depsides and depsidones 0.206 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.914 Alkyl aryl ethers 0.620 Alkyl aryl ethers 0.620 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Dialkyl ethers; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 482.239 581 9.686 731129419166374146 731117811975214298 6432 +1 C16H35NO2 [M + H]+ C16H36NO2+ Fatty acids 0.774 Fatty amides 0.279 Sphingoid bases 0.170 Organic nitrogen compounds 1.000 Organonitrogen compounds 0.999 Amines 0.863 Alkanolamines 0.685 1,2-aminoalcohols 0.543 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Acetals; 1,2-aminoalcohols; Amines; Alkanolamines; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 274.274 581 9.687 731129349889054746 731117812021351646 6433 +1 C15H23O [M + H]+ C15H24O+ Terpenoids 0.980 Sesquiterpenoids 0.891 Humulane sesquiterpenoids 0.254 Lipids and lipid-like molecules 0.707 Prenol lipids 0.691 Prenol lipids 0.691 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organooxygen compounds; Carbonyl compounds; Cyclic ketones; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 220.182 581 9.687 731129420479191317 731117812138792170 6436 +1 C15H22O [M - H2O + H]+ C15H21+ Terpenoids 0.990 Sesquiterpenoids 0.905 Humulane sesquiterpenoids 0.210 Lipids and lipid-like molecules 0.761 Prenol lipids 0.765 Sesquiterpenoids 0.551 Sesquiterpenoids 0.551 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 201.164 581 9.687 731134997108391364 731117812096849126 6435 +1 C24H32O9 [M + H]+ C24H33O9+ Polyketides 0.864 Aromatic polyketides 0.563 Depsides and depsidones 0.649 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.822 Alkyl aryl ethers 0.508 Alkyl aryl ethers 0.508 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Benzenoids; Methyl esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 465.212 581 9.691 731129442696419777 731117812176540910 6437 +1 C23H28O7 [M + Na]+ C23H28NaO7+ Shikimates and Phenylpropanoids 0.965 Lignans 0.889 Dibenzylbutane lignans 0.294 Lignans, neolignans and related compounds 0.533 Lignans, neolignans and related compounds 0.533 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Lignans, neolignans and related compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 439.173 581 9.691 731129243739608176 731117812214289650 6438 +1 C28H30N2O6 [M + Na]+ C28H30N2NaO6+ Amino acids and Peptides 0.566 Coumarins 0.085 Simple coumarins 0.067 Benzenoids 0.990 Phenol ethers 0.754 Phenol ethers 0.754 Organic compounds; Organoheterocyclic compounds; Pyrroles; Ketones; Alkyl aryl ethers; Lactams; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Pyrrolidones; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Pyrrolidine-2-ones; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 513.200 581 9.691 731129251587151059 731117812289787126 6439 +1 C12H14O4 [M + H]+ C12H15O4+ Shikimates and Phenylpropanoids 0.624 Phenylpropanoids (C6-C3) 0.970 Cinnamic acids and derivatives 0.952 Phenylpropanoids and polyketides 0.897 Cinnamic acids and derivatives 0.834 Hydroxycinnamic acids and derivatives 0.511 Coumaric acids and derivatives 0.645 Coumaric acids and derivatives 0.645 Organic compounds; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 223.097 582 9.694 731129266091054486 731117812331730170 6441 +1 C27H27NO7 [M + H]+ C27H28NO7+ Shikimates and Phenylpropanoids 0.305 Tyrosine alkaloids 0.176 Cinnamic acid amides 0.069 Benzenoids 0.999 Phenol ethers 0.940 Anisoles 0.908 Anisoles 0.908 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 478.187 582 9.695 731129285514876507 731117812369478910 6442 +1 C20H21NO3 [M + H]+ C20H22NO3+ Alkaloids 0.866 Tyrosine alkaloids 0.317 Isoquinoline alkaloids 0.136 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbonyl compounds 0.929 Ketones 0.867 Aryl ketones 0.590 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Pyrrolidines; Ethers; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Aryl ketones; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 324.160 582 9.697 731129233773941820 731117812411421954 6443 +1 C16H21NO4 [M + H]+ C16H22NO4+ Alkaloids 0.635 Phenylpropanoids (C6-C3) 0.573 Cinnamic acid amides 0.221 Benzenoids 0.993 Phenol ethers 0.948 Anisoles 0.947 Anisoles 0.947 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 292.155 582 9.699 731129199351288656 731117812449170694 6444 +1 C18H25NO2 [M + H]+ C18H26NO2+ Alkaloids 0.962 Lysine alkaloids 0.785 Piperidine alkaloids 0.776 Benzenoids 0.999 Phenols 0.950 1-hydroxy-2-unsubstituted benzenoids 0.953 1-hydroxy-2-unsubstituted benzenoids 0.953 Organic compounds; Organoheterocyclic compounds; Phenols; Piperidines; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 288.196 582 9.701 731129200802517851 731117812491113738 6445 +1 C23H35NO2 [M + H]+ C23H36NO2+ Alkaloids 0.971 Tyrosine alkaloids 0.792 Isoquinoline alkaloids 0.430 Benzenoids 0.983 Phenols 0.979 Benzenediols 0.753 Catechols 0.554 Catechols 0.554 Organic compounds; Phenols; Catechols; Organonitrogen compounds; Organooxygen compounds; Benzenediols; Dialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Secondary amines; Aralkylamines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 358.274 582 9.702 731129204841632660 731117812533056782 6446 +1 C15H27NO2 [M + H]+ C15H28NO2+ Alkaloids 0.586 Lysine alkaloids 0.658 Piperidine alkaloids 0.821 Organoheterocyclic compounds 0.851 Piperidines 0.692 N-acylpiperidines 0.701 N-acylpiperidines 0.701 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 254.212 582 9.703 731129234080126034 731117812570805522 6447 +1 C31H38N2O5 [M + H]+ C31H39N2O5+ Terpenoids 0.865 Meroterpenoids 0.443 Prenyl quinone meroterpenoids 0.089 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.860 Alkyl aryl ethers 0.863 Alkyl aryl ethers 0.863 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 519.286 582 9.706 731129233807496262 731117812612748566 6448 +1 C18H16O7 [M + H]+ C18H17O7+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.814 Flavones 0.662 Phenylpropanoids and polyketides 0.989 Flavonoids 0.835 O-methylated flavonoids 0.887 6-O-methylated flavonoids 0.663 6-O-methylated flavonoids 0.663 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Phenols; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavones; Benzene and substituted derivatives; Phenol ethers; Benzenoids; O-methylated flavonoids; 6-O-methylated flavonoids; 4'-O-methylated flavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 345.097 582 9.707 731129204124406665 731117812650497306 6449 +1 C23H26O6 [M + H]+ C23H27O6+ Shikimates and Phenylpropanoids 0.998 Lignans 0.991 Furofuranoid lignans 0.879 Lignans, neolignans and related compounds 0.852 Furanoid lignans 0.937 Furofuran lignans 0.833 Furofuran lignans 0.833 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Furofurans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 399.181 582 9.708 731129253923378398 731117812692440350 6450 +1 C17H13NO4 [M + H]+ C17H14NO4+ Alkaloids 0.998 Tyrosine alkaloids 0.782 Carbazole alkaloids 0.364 Organoheterocyclic compounds 0.991 Indoles and derivatives 0.616 Indoles and derivatives 0.616 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Alkyl aryl ethers; Anisoles; Indoles and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Phenol ethers; Benzenoids; Methyl esters; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 296.092 583 9.715 731129208574563250 731117812767937830 6452 +3 C18H18N4 [M + Na]+ C18H18N4Na+ Alkaloids 0.896 Tryptophan alkaloids 0.444 Pyridine alkaloids 0.348 Benzenoids 0.963 Benzene and substituted derivatives 0.714 Benzene and substituted derivatives 0.714 Organic compounds; Organoheterocyclic compounds; Organonitrogen compounds; Benzene and substituted derivatives; Benzenoids; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic nitrogen compounds; Chemical entities 313.142 583 9.715 731129255873729804 731117812730189090 6451 +1 C20H27NO4 [M + H]+ C20H28NO4+ Alkaloids 0.439 Tyrosine alkaloids 0.303 Piperidine alkaloids 0.177 Organoheterocyclic compounds 0.907 Benzodioxoles 0.944 Benzodioxoles 0.944 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 346.202 583 9.718 731129210730435540 731117812809880874 6453 +1 C35H34N2O7 [M + H]+ C35H35N2O7+ Amino acids and Peptides 0.224 Small peptides 0.076 Dipeptides 0.055 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.836 Amino acids and derivatives 0.831 Phenylalanine and derivatives 0.842 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Benzamides; Hippuric acids and derivatives; Phenethylamines; Amphetamines and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Anilides; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Phenylalanine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Aromatic anilides; Benzanilides; Phenoxy compounds; Chemical entities 595.244 583 9.719 731129261083055426 731117812847629614 6454 +1 C20H33NO2 [M + H]+ C20H34NO2+ Alkaloids 0.963 Tyrosine alkaloids 0.649 Phenylethylamines 0.321 Benzenoids 0.986 Phenols 0.944 Benzenediols 0.693 Catechols 0.783 Catechols 0.783 Organic compounds; Phenols; Catechols; Organonitrogen compounds; Organooxygen compounds; Benzenediols; Benzene and substituted derivatives; Benzenoids; Amines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 320.259 583 9.720 731129234356950101 731117812889572658 6455 +1 C22H26O6 [M - H2O + H]+ C22H25O5+ Shikimates and Phenylpropanoids 0.997 Lignans 0.993 Furofuranoid lignans 0.968 Lignans, neolignans and related compounds 0.900 Furanoid lignans 0.986 Furofuran lignans 0.961 Furofuran lignans 0.961 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Furofurans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 369.170 583 9.720 731129267672307127 731117812931515702 6456 +1 C23H33NO2 [M + H]+ C23H34NO2+ Alkaloids 0.610 Pseudoalkaloids (transamidation) 0.168 Isoquinoline alkaloids 0.084 Lipids and lipid-like molecules 0.764 Prenol lipids 0.845 Monoterpenoids 0.611 Aromatic monoterpenoids 0.620 Aromatic monoterpenoids 0.620 Organic compounds; Lipids and lipid-like molecules; Aromatic monoterpenoids; Phenols; Prenol lipids; Organonitrogen compounds; Organooxygen compounds; Monoterpenoids; Benzene and substituted derivatives; Benzenoids; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 356.259 583 9.721 731129462317374070 731117812973458746 6457 +1 C22H21NO4 [M + H]+ C22H22NO4+ Shikimates and Phenylpropanoids 0.442 Coumarins 0.147 Cinnamic acid amides 0.116 Benzenoids 0.998 Phenol ethers 0.580 Phenol ethers 0.580 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 364.155 583 9.721 731129278803990041 731117813011207486 6458 +1 C17H22O4 [M - H2O + H]+ C17H21O3+ Terpenoids 0.997 Sesquiterpenoids 0.935 Guaiane sesquiterpenoids 0.339 Lipids and lipid-like molecules 0.867 Prenol lipids 0.850 Terpene lactones 0.624 Sesquiterpene lactones 0.667 Sesquiterpene lactones 0.667 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Ketones; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Gamma butyrolactones; Terpene lactones; Sesquiterpene lactones; Sesquiterpenoids; Carbonyl compounds; Tetrahydrofurans; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 273.149 583 9.722 731129262920160627 731117813048956226 6459 +1 C15H20O3 [M + H]+ C15H21O3+ Terpenoids 0.997 Sesquiterpenoids 0.984 Carabrane sesquiterpenoids 0.154 Lipids and lipid-like molecules 0.885 Prenol lipids 0.879 Terpene lactones 0.520 Sesquiterpene lactones 0.547 Sesquiterpene lactones 0.547 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Ketones; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Terpene lactones; Sesquiterpene lactones; Sesquiterpenoids; Carbonyl compounds; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 249.149 583 9.723 731129237062276186 731117813128648010 6461 +1 C14H18O [M + H]+ C14H19O+ Terpenoids 0.992 Sesquiterpenoids 0.835 Humulane sesquiterpenoids 0.248 Lipids and lipid-like molecules 0.742 Prenol lipids 0.809 Prenol lipids 0.809 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organooxygen compounds; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 203.143 583 9.723 731129421557127452 731117813086704966 6460 +1 C25H37NO8 [M + H]+ C25H38NO8+ Polyketides 0.307 Linear polyketides 0.409 Open-chain polyketides 0.123 Benzenoids 0.860 Phenol ethers 0.820 Anisoles 0.772 Anisoles 0.772 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 480.260 583 9.724 731129298726934206 731117813174785358 6462 +1 C23H30O8 [M + Na]+ C23H30NaO8+ Shikimates and Phenylpropanoids 0.986 Lignans 0.975 Neolignans 0.927 Lignans, neolignans and related compounds 0.678 Lignans, neolignans and related compounds 0.678 Organic compounds; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Secondary alcohols; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Phenylpropanes; Aromatic alcohols; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 457.184 584 9.725 731129254909039872 731117813212534098 6463 +1 C23H30O8 [M - H2O + H]+ C23H29O7+ Shikimates and Phenylpropanoids 0.999 Lignans 0.999 Furanoid lignans 0.812 Lignans, neolignans and related compounds 0.950 Furanoid lignans 0.805 Tetrahydrofuran lignans 0.587 7,7'-epoxylignans 0.654 7,7'-epoxylignans 0.654 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 7,7'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 417.192 584 9.726 731129301105104616 731117813267060054 6464 +1 C17H18FN5O3 [M + H]+ C17H19FN5O3+ Alkaloids 0.377 Coumarins 0.115 Purine alkaloids 0.047 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Ethers 0.681 Alkyl aryl ethers 0.738 Alkyl aryl ethers 0.738 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Triazoles; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Aryl fluorides; Fluorobenzenes; Organofluorides; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 360.146 584 9.726 731129246679815302 731117813309003098 6465 +1 C17H22O4 [M + H]+ C17H23O4+ Terpenoids 0.997 Sesquiterpenoids 0.958 Guaiane sesquiterpenoids 0.348 Lipids and lipid-like molecules 0.903 Prenol lipids 0.869 Terpene lactones 0.655 Sesquiterpene lactones 0.672 Sesquiterpene lactones 0.672 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Terpene lactones; Sesquiterpene lactones; Sesquiterpenoids; Carbonyl compounds; Tetrahydrofurans; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 291.160 584 9.727 731129241038476389 731117813359334750 6466 +1 C15H20O3 [M - H4O2 + H]+ C15H17O+ Terpenoids 0.996 Sesquiterpenoids 0.986 Guaiane sesquiterpenoids 0.401 Lipids and lipid-like molecules 0.881 Prenol lipids 0.893 Terpene lactones 0.836 Sesquiterpene lactones 0.790 Sesquiterpene lactones 0.790 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Alcohols and polyols; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Gamma butyrolactones; Terpene lactones; Sesquiterpene lactones; Sesquiterpenoids; Carbonyl compounds; Tetrahydrofurans; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 213.128 584 9.728 731129256884557089 731117813401277794 6467 +1 C15H20O3 [M - H2O + H]+ C15H19O2+ Terpenoids 0.996 Sesquiterpenoids 0.987 Guaiane sesquiterpenoids 0.289 Lipids and lipid-like molecules 0.887 Prenol lipids 0.887 Terpene lactones 0.675 Sesquiterpene lactones 0.655 Sesquiterpene lactones 0.655 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Terpene lactones; Sesquiterpene lactones; Sesquiterpenoids; Carbonyl compounds; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 231.138 584 9.728 731129258050573617 731117813443220838 6468 +5 C21H20ClN3O3 [M + K]+ C21H20ClKN3O3+ Alkaloids 0.455 Tryptophan alkaloids 0.247 Benzodiazepine alkaloids 0.113 Benzenoids 0.974 Phenol ethers 0.608 Phenol ethers 0.608 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Aryl chlorides; Carboxylic acid derivatives; Chlorobenzenes; Organochlorides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 436.082 584 9.728 731129262882411885 731117813489358186 6469 +5 C20H20ClN3O2 [M + K]+ C20H20ClKN3O2+ Alkaloids 0.497 Tryptophan alkaloids 0.213 Benzodiazepine alkaloids 0.159 Benzenoids 0.958 Benzene and substituted derivatives 0.885 Halobenzenes 0.592 Chlorobenzenes 0.575 Chlorobenzenes 0.575 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Ethers; Organic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Aryl chlorides; Chlorobenzenes; Organochlorides; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 408.087 584 9.728 731129285032531540 731117813527106926 6470 +1 C22H26O6 [M + H]+ C22H27O6+ Shikimates and Phenylpropanoids 0.998 Lignans 0.997 Furanoid lignans 0.878 Lignans, neolignans and related compounds 0.864 Furanoid lignans 0.525 Furanoid lignans 0.525 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Acetals; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 387.181 584 9.729 731129325855692672 731117813569049970 6471 +1 C19H15ClN4O4 [M + H]+ C19H16ClN4O4+ Alkaloids 0.547 Anthranilic acid alkaloids 0.162 Quinazoline alkaloids 0.109 Benzenoids 0.994 Benzene and substituted derivatives 0.983 Benzoic acids and derivatives 0.725 Benzoic acids and derivatives 0.725 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Aryl chlorides; Carboxylic acid derivatives; Chlorobenzenes; Organochlorides; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 399.085 584 9.735 731129249540330652 731117813648741750 6472 +1 C18H19NO2 [M + H]+ C18H20NO2+ Amino acids and Peptides 0.966 Phenylpropanoids (C6-C3) 0.998 Cinnamic acid amides 1.000 Phenylpropanoids and polyketides 0.995 Cinnamic acids and derivatives 0.993 Cinnamic acid amides 0.992 Cinnamic acid amides 0.992 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 282.149 584 9.740 731129250022675624 731117813686490490 6474 +1 C23H30O8 [M + H3N + H]+ C23H34NO8+ Shikimates and Phenylpropanoids 0.747 Lignans 0.885 Dibenzylbutane lignans 0.085 Lignans, neolignans and related compounds 0.592 Lignans, neolignans and related compounds 0.592 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 452.229 584 9.740 731129299888756426 731117813728433534 6475 +2 C17H28N10O5 [M + H]+ C17H29N10O5+ Alkaloids 0.416 Nucleosides 0.158 Purine nucleosides 0.106 Benzenoids 0.515 Phenol ethers 0.888 Anisoles 0.847 Anisoles 0.847 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Phenol ethers; Benzenoids; Amines; Primary amines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 453.232 584 9.740 731129441886919072 731117813766182274 6476 +1 C11H12O4 [M + H]+ C11H13O4+ Polyketides 0.617 Phenylpropanoids (C6-C3) 0.243 Cinnamic acids and derivatives 0.114 Benzenoids 0.886 Phenol ethers 0.806 Anisoles 0.801 Anisoles 0.801 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 209.081 584 9.741 731129469724514994 731117813883622798 6479 +1 C12H20ClNO [M + H]+ C12H21ClNO+ Fatty acids 0.196 Linear polyketides 0.100 Open-chain polyketides 0.100 Organic acids and derivatives 0.888 Carboxylic acids and derivatives 0.726 Carboxylic acid derivatives 0.598 Carboxylic acid amides 0.561 Carboxylic acid amides 0.561 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Organochlorides; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 230.131 585 9.743 731129254770627829 731117813921371538 6480 +1 C22H28O7 [M + Na]+ C22H28NaO7+ Polyketides 0.675 Lignans 0.562 Depsides and depsidones 0.388 Benzenoids 0.994 Phenols 0.818 Methoxyphenols 0.679 Methoxyphenols 0.679 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 427.174 585 9.743 731129287473616487 731117813959120278 6481 +1 C24H35NO7 [M + H]+ C24H36NO7+ Alkaloids 0.513 Tyrosine alkaloids 0.880 Phenylethylamines 0.274 Organic acids and derivatives 0.891 Carboxylic acids and derivatives 0.872 Amino acids, peptides, and analogues 0.614 Amino acids and derivatives 0.615 Amino acids and derivatives 0.615 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 450.249 585 9.743 731129260051256630 731117813996869018 6482 +1 C18H26N2O4 [M + H]+ C18H27N2O4+ Alkaloids 0.667 Ornithine alkaloids 0.324 Pyrrolidine alkaloids 0.072 Organic acids and derivatives 0.900 Carboxylic acids and derivatives 0.906 Amino acids, peptides, and analogues 0.765 Amino acids and derivatives 0.765 Amino acids and derivatives 0.765 Organic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Carbonyl compounds; Dialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Secondary amines; Aralkylamines; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 335.197 585 9.745 731129265663235467 731117814038812062 6483 +1 C31H36N2O9 [M + Na]+ C31H36N2NaO9+ Alkaloids 0.540 Tyrosine alkaloids 0.839 Isoquinoline alkaloids 0.244 Benzenoids 0.984 Phenol ethers 0.795 Anisoles 0.787 Anisoles 0.787 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 603.232 585 9.748 731129282700498490 731117814152058282 6486 +1 C31H36N2O9 [M + H]+ C31H37N2O9+ Amino acids and Peptides 0.330 Coumarins 0.057 Depsides and depsidones 0.034 Organic acids and derivatives 0.996 Carboxylic acids and derivatives 0.984 Amino acids, peptides, and analogues 0.496 Amino acids and derivatives 0.494 Alpha amino acids and derivatives 0.528 Organic compounds; Organoheterocyclic compounds; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 581.250 585 9.748 731129293924456088 731117814114309542 6485 +1 C15H24O [M - H2O + H]+ C15H23+ Terpenoids 0.996 Sesquiterpenoids 0.961 Caryophyllane sesquiterpenoids 0.182 Lipids and lipid-like molecules 0.865 Prenol lipids 0.863 Sesquiterpenoids 0.671 Sesquiterpenoids 0.671 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 203.180 585 9.754 731129262320375129 731117814194001326 6487 +3 C11H11N5O4S [M + Na]+ C11H11N5NaO4S+ Amino acids and Peptides 0.451 Pseudoalkaloids (transamidation) 0.058 Cyclamides 0.149 Benzenoids 0.986 Benzene and substituted derivatives 0.968 Benzene and substituted derivatives 0.968 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Sulfenyl compounds; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 332.043 585 9.757 731129293265950351 731117814269498806 6489 +1 C14H13FN2O5 [M + K]+ C14H13FKN2O5+ Alkaloids 0.661 Nicotinic acid alkaloids 0.169 Pyridine alkaloids 0.170 Benzenoids 0.890 Benzene and substituted derivatives 0.623 Halobenzenes 0.374 Fluorobenzenes 0.532 Fluorobenzenes 0.532 Organic compounds; Organoheterocyclic compounds; Lactams; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl fluorides; Fluorobenzenes; Monocarboxylic acids and derivatives; Carboxylic acids; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 347.046 585 9.757 731129275624707556 731117814395327938 6492 +1 C16H19NO4 [M + Na]+ C16H19NNaO4+ Alkaloids 0.577 Anthranilic acid alkaloids 0.482 Anthranillic acid derivatives 0.196 Benzenoids 0.978 Benzene and substituted derivatives 0.930 Anilides 0.735 Anilides 0.735 Organic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Anilides; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; N-arylamides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 312.121 585 9.758 731129331895490498 731117814437270982 6493 +1 C15H13FN2O6 [M + K]+ C15H13FKN2O6+ Alkaloids 0.293 Anthranilic acid alkaloids 0.125 Simple coumarins 0.106 Benzenoids 0.966 Phenol ethers 0.531 Phenol ethers 0.531 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Lactams; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Monocarboxylic acids and derivatives; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Vinylogous amides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 375.041 585 9.758 731129308398999295 731117814516962766 6495 +1 C16H11NO5S [M + H]+ C16H12NO5S+ Amino acids and Peptides 0.849 Coumarins 0.197 Simple coumarins 0.407 Benzenoids 0.990 Benzene and substituted derivatives 0.864 Benzene and substituted derivatives 0.864 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 330.043 586 9.759 731129274790041038 731117814554711506 6496 +2 C14H11NO2 [M + H]+ C14H12NO2+ Alkaloids 0.995 Tryptophan alkaloids 0.773 Carbazole alkaloids 0.908 Organoheterocyclic compounds 0.962 Indoles and derivatives 0.533 Indoles and derivatives 0.533 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Alkyl aryl ethers; Anisoles; Indoles and derivatives; Ethers; Organonitrogen compounds; Organooxygen compounds; Phenol ethers; Benzenoids; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 226.087 586 9.759 731129297875490470 731117814596654550 6497 +2 C10H16N4O [M + Na]+ C10H16N4NaO+ Alkaloids 0.707 Guanidine alkaloids 0.075 Imidazole alkaloids 0.057 Organoheterocyclic compounds 0.987 Azoles 0.501 Azoles 0.501 Organic compounds; Organoheterocyclic compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Amines; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 231.121 586 9.761 731129302782826228 731117814760232410 6498 +1 C14H15NO2 [M + H]+ C14H16NO2+ Amino acids and Peptides 0.544 Ornithine alkaloids 0.162 Pyrrolidine alkaloids 0.112 Benzenoids 0.994 Benzene and substituted derivatives 0.967 Benzene and substituted derivatives 0.967 Organic compounds; Organoheterocyclic compounds; Lactams; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Pyrrolidones; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Pyrrolidine-2-ones; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 230.118 586 9.762 731129274970396121 731117814797981150 6499 +1 C16H15NO3 [M + H]+ C16H16NO3+ Alkaloids 0.526 Flavonoids 0.271 Cinnamic acid amides 0.055 Benzenoids 0.998 Benzene and substituted derivatives 0.979 Benzoic acids and derivatives 0.643 Benzamides 0.621 Benzamides 0.621 Organic compounds; Alkyl aryl ethers; Phenols; Benzoic acids and derivatives; Benzamides; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 270.113 586 9.762 731129337717184472 731117814835729890 6500 +1 C13H14O4 [M + Na]+ C13H14NaO4+ Shikimates and Phenylpropanoids 0.787 Phenylpropanoids (C6-C3) 0.309 Cinnamic acids and derivatives 0.201 Benzenoids 0.989 Benzene and substituted derivatives 0.982 Benzene and substituted derivatives 0.982 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 257.077 586 9.762 731129277528921596 731117814873478630 6501 +1 C14H23NO [M + H]+ C14H24NO+ Alkaloids 0.480 Ornithine alkaloids 0.185 Tropane alkaloids 0.122 Organoheterocyclic compounds 0.955 Furans 0.735 Furans 0.735 Organic compounds; Organoheterocyclic compounds; Furans; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 222.186 586 9.762 731129275364660702 731117816073049582 6503 +1 C14H25NO2 [M + H]+ C14H26NO2+ Fatty acids 0.754 Fatty amides 0.840 N-acyl ethanolamines (endocannabinoids) 0.149 Lipids and lipid-like molecules 0.553 Lipids and lipid-like molecules 0.553 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 240.196 586 9.762 731129278166455828 731117816119186930 6504 +1 C11H12FNO5 [M + H]+ C11H13FNO5+ Amino acids and Peptides 0.529 Phenylpropanoids (C6-C3) 0.724 Cinnamic acid amides 0.292 Phenylpropanoids and polyketides 0.760 Cinnamic acids and derivatives 0.870 Cinnamic acids and derivatives 0.870 Organic compounds; Halobenzenes; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Monocarboxylic acids and derivatives; Carboxylic acids; Organofluorides; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; N-arylamides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 258.078 586 9.762 731129444088928730 731117814911227370 6502 +1 C14H13NO3 [M + H]+ C14H14NO3+ Shikimates and Phenylpropanoids 0.585 Phenylpropanoids (C6-C3) 0.253 Cinnamic acid amides 0.264 Benzenoids 0.995 Phenol ethers 0.906 Anisoles 0.910 Anisoles 0.910 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 244.097 586 9.763 731129277617001989 731117816165324278 6505 +1 C15H19NO3 [M + H]+ C15H20NO3+ Alkaloids 0.866 Ornithine alkaloids 0.587 Pyrrolidine alkaloids 0.238 Benzenoids 0.997 Phenol ethers 0.959 Anisoles 0.877 Anisoles 0.877 Organic compounds; Organoheterocyclic compounds; Oxazinanes; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Morpholines; Dialkyl ethers; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 262.144 586 9.763 731129300157191900 731117816203073018 6506 +1 C21H20O6 [M - H2O + H]+ C21H19O5+ Shikimates and Phenylpropanoids 0.997 Lignans 0.997 Furofuranoid lignans 0.890 Lignans, neolignans and related compounds 0.942 Furanoid lignans 0.950 Furofuran lignans 0.827 Furofuran lignans 0.827 Organic compounds; Organoheterocyclic compounds; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Acetals; Furofurans; Furofuran lignans; Benzenoids; Tetrahydrofurans; Furanoid lignans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 351.123 586 9.763 731129315218937675 731117816245016062 6507 +1 C20H20O5 [M + Na]+ C20H20NaO5+ Shikimates and Phenylpropanoids 0.986 Flavonoids 0.561 Flavonols 0.150 Organoheterocyclic compounds 0.917 Benzopyrans 0.796 1-benzopyrans 0.815 Chromones 0.717 Chromones 0.717 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Phenols; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Pyranones and derivatives; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 363.121 586 9.764 731129338925144035 731117816286959106 6508 +1 C32H31N5O4 [M + H]+ C32H32N5O4+ Alkaloids 0.655 Tryptophan alkaloids 0.191 Other indole diketopiperazine alkaloids 0.100 Benzenoids 1.000 Benzene and substituted derivatives 0.967 Methoxybenzenes 0.952 Dimethoxybenzenes 0.512 Dimethoxybenzenes 0.512 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 550.245 586 9.764 731129281698059823 731117816324707846 6509 +1 C23H28O6 [M + H]+ C23H29O6+ Shikimates and Phenylpropanoids 0.999 Lignans 0.998 Furanoid lignans 0.750 Lignans, neolignans and related compounds 0.899 Furanoid lignans 0.922 Furanoid lignans 0.922 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 401.197 586 9.765 731129309724399393 731117816362456586 6510 +2 C32H29N5O4 [M + Na]+ C32H29N5NaO4+ Alkaloids 0.797 Anthranilic acid alkaloids 0.253 Other indole diketopiperazine alkaloids 0.216 Benzenoids 0.999 Phenol ethers 0.919 Anisoles 0.881 Anisoles 0.881 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Lactams; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 570.211 586 9.765 731129348932753413 731117816404399630 6511 +1 C31H33NO8 [M + H]+ C31H34NO8+ Alkaloids 0.764 Tyrosine alkaloids 0.420 Isoquinoline alkaloids 0.093 Benzenoids 1.000 Benzene and substituted derivatives 0.991 Methoxybenzenes 0.993 Dimethoxybenzenes 0.771 Dimethoxybenzenes 0.771 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 548.229 586 9.766 731129284558575173 731117816442148370 6512 +1 C21H20O6 [M + H]+ C21H21O6+ Shikimates and Phenylpropanoids 0.996 Lignans 0.998 Furofuranoid lignans 0.913 Lignans, neolignans and related compounds 0.934 Furanoid lignans 0.953 Furofuran lignans 0.823 Furofuran lignans 0.823 Organic compounds; Organoheterocyclic compounds; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Acetals; Furofurans; Furofuran lignans; Benzenoids; Tetrahydrofurans; Furanoid lignans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 369.134 586 9.769 731129290531264125 731117816484091414 6513 +1 C19H23NO4 [M + H]+ C19H24NO4+ Alkaloids 0.997 Lysine alkaloids 0.672 Piperidine alkaloids 0.429 Alkaloids and derivatives 0.840 Alkaloids and derivatives 0.840 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 330.171 586 9.769 731129309074282251 731117816526034458 6514 +1 C31H35NO7 [M + H]+ C31H36NO7+ Alkaloids 0.391 Lysine alkaloids 0.393 Piperidine alkaloids 0.514 Organoheterocyclic compounds 0.997 Benzodioxoles 0.995 Benzodioxoles 0.995 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 534.249 586 9.769 731129341517223918 731117816563783198 6515 +1 C21H22O6 [M + Na]+ C21H22NaO6+ Shikimates and Phenylpropanoids 0.994 Lignans 0.689 Dibenzylbutane lignans 0.234 Organoheterocyclic compounds 0.944 Benzodioxoles 0.907 Benzodioxoles 0.907 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Phenols; Ethers; Phenylpropanoids and polyketides; Benzodioxoles; Organooxygen compounds; Acetals; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 393.132 586 9.771 731129309686650646 731117816647669286 6517 +1 C21H22O6 [M + H]+ C21H23O6+ Shikimates and Phenylpropanoids 0.998 Lignans 0.978 Minor lignans 0.485 Organoheterocyclic compounds 0.981 Benzodioxoles 0.971 Benzodioxoles 0.971 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Phenol ethers; Benzenoids; Cyclic ketones; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 371.149 586 9.772 731129347548633081 731117816689612330 6518 +1 C17H13NO3 [M + H]+ C17H14NO3+ Alkaloids 0.999 Tyrosine alkaloids 0.990 Isoquinoline alkaloids 0.435 Organoheterocyclic compounds 0.994 Isoquinolines and derivatives 0.589 Isoquinolines and derivatives 0.589 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Quinolines and derivatives; Phenol ethers; Benzenoids; Isoquinolines and derivatives; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 280.097 586 9.774 731129311225960236 731117816731555374 6519 +1 C24H38O6 [M + H]+ C24H39O6+ Terpenoids 0.695 Sesquiterpenoids 0.390 Open-chain polyketides 0.095 Phenylpropanoids and polyketides 0.399 Cinnamic acids and derivatives 0.491 Cinnamic acid esters 0.576 Cinnamic acid esters 0.576 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Phenols; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 423.275 587 9.776 731129319631345503 731117816773498418 6520 +1 C26H37NO8 [M + H]+ C26H38NO8+ Shikimates and Phenylpropanoids 0.864 Lignans 0.921 Furanoid lignans 0.071 Lignans, neolignans and related compounds 0.491 Furanoid lignans 0.592 Furanoid lignans 0.592 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Dialkyl ethers; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 492.260 587 9.776 731129354716698652 731117816819635766 6521 +1 C14H16N2O5S [M + K]+ C14H16KN2O5S+ Amino acids and Peptides 0.997 β-lactams 0.998 Cephalosporins 0.929 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.996 Amino acids, peptides, and analogues 0.970 Amino acids and derivatives 0.969 N-acyl-alpha amino acids and derivatives 0.779 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Thiazines; Azetidines; Lactams; Beta lactams; Cephems; Cephalosporins; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Thioethers; Carboxylic acids; 1,3-thiazines; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Thiohemiaminal derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenylacetamides; Benzenoids; Dialkylthioethers; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 363.040 587 9.778 731129383997135017 731117816861578810 6522 +1 C24H33NO8 [M + H]+ C24H34NO8+ Shikimates and Phenylpropanoids 0.985 Lignans 0.989 Furofuranoid lignans 0.112 Lignans, neolignans and related compounds 0.770 Furanoid lignans 0.906 Furanoid lignans 0.906 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Dialkyl ethers; Gamma butyrolactones; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 464.228 587 9.779 731129363705092194 731117816903521854 6523 +1 C24H33NO6 [M + H]+ C24H34NO6+ Polyketides 0.389 Cyclic polyketides 0.428 Open-chain polyketides 0.106 Organic acids and derivatives 0.961 Carboxylic acids and derivatives 0.895 Amino acids, peptides, and analogues 0.589 Amino acids and derivatives 0.591 Amino acids and derivatives 0.591 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Lactones; Pyrans; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Pyranones and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 432.239 587 9.781 731129617041055493 731117816945464898 6524 +1 C20H24O5 [M - H2O + H]+ C20H23O4+ Shikimates and Phenylpropanoids 1.000 Lignans 1.000 Furanoid lignans 0.959 Lignans, neolignans and related compounds 0.991 Furanoid lignans 0.784 Tetrahydrofuran lignans 0.680 7,7'-epoxylignans 0.686 7,7'-epoxylignans 0.686 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 7,7'-epoxylignans; Aryltetralin lignans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 327.160 587 9.782 731129446014114288 731117816983213638 6525 +1 C22H23NO4 [M + H]+ C22H24NO4+ Alkaloids 0.909 Lysine alkaloids 0.913 Piperidine alkaloids 0.856 Organoheterocyclic compounds 0.994 Benzodioxoles 0.953 Benzodioxoles 0.953 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 366.170 587 9.783 731129357359110184 731117817025156682 6526 +1 C24H30O8 [M + Na]+ C24H30NaO8+ Shikimates and Phenylpropanoids 1.000 Lignans 0.999 Dibenzocyclooctadienes lignans 0.998 Phenylpropanoids and polyketides 0.700 Tannins 0.947 Hydrolyzable tannins 0.954 Hydrolyzable tannins 0.954 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Tannins; Ethers; Phenylpropanoids and polyketides; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Dibenzocyclooctadiene lignans; Acetals; Hydrolyzable tannins; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 469.184 587 9.784 731129358063753267 731117817062905422 6527 +1 C23H35NO2 [M + H]+ C23H36NO2+ Alkaloids 0.937 Tyrosine alkaloids 0.711 Isoquinoline alkaloids 0.248 Benzenoids 0.977 Phenols 0.966 Benzenediols 0.722 Benzenediols 0.722 Organic compounds; Phenols; Organonitrogen compounds; Organooxygen compounds; Benzenediols; Dialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Secondary amines; Aralkylamines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 358.275 587 9.785 731129363277273176 731117817104848466 6528 +1 C16H19NO4 [M + H]+ C16H20NO4+ Alkaloids 0.946 Lysine alkaloids 0.705 Piperidine alkaloids 0.549 Benzenoids 0.997 Phenol ethers 0.796 Anisoles 0.776 Anisoles 0.776 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 290.139 587 9.785 731129400258451670 731117817142597206 6529 +2 C17H17N7O2 [M + H]+ C17H18N7O2+ Amino acids and Peptides 0.566 Small peptides 0.104 Cyclamides 0.045 Benzenoids 0.953 Benzene and substituted derivatives 0.813 Benzene and substituted derivatives 0.813 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Benzene and substituted derivatives; Benzenoids; Amines; Primary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 352.152 587 9.785 731129371464554605 731117817184540250 6530 +1 C32H38N2O10 [M + Na]+ C32H38N2NaO10+ Amino acids and Peptides 0.346 Macrolides 0.422 Isoindole alkaloids 0.059 Benzenoids 0.982 Benzene and substituted derivatives 0.890 Anilides 0.547 Anilides 0.547 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Anilides; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 633.243 587 9.786 731129360571947085 731117817222288990 6531 +1 C19H25NO3 [M + H]+ C19H26NO3+ Alkaloids 0.978 Lysine alkaloids 0.984 Piperidine alkaloids 0.995 Organoheterocyclic compounds 0.996 Piperidines 0.978 N-acylpiperidines 0.978 N-acylpiperidines 0.978 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 316.191 587 9.787 731129373200996472 731117817264232034 6532 +1 C32H38N2O10 [M + H]+ C32H39N2O10+ Alkaloids 0.540 Macrolides 0.552 Pyridine alkaloids 0.222 Benzenoids 0.890 Phenols 0.599 1-hydroxy-2-unsubstituted benzenoids 0.544 1-hydroxy-2-unsubstituted benzenoids 0.544 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Alcohols and polyols; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 611.261 587 9.787 731129311599253304 731117817301980774 6533 +1 C23H31NO6 [M + H]+ C23H32NO6+ Alkaloids 0.651 Tyrosine alkaloids 0.781 Isoquinoline alkaloids 0.291 Benzenoids 0.973 Phenol ethers 0.796 Anisoles 0.705 Anisoles 0.705 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 418.223 587 9.787 731129377969920125 731117817381672558 6535 +1 C21H24O6 [M + H]+ C21H25O6+ Shikimates and Phenylpropanoids 0.996 Lignans 0.992 Furanoid lignans 0.550 Lignans, neolignans and related compounds 0.788 Lignans, neolignans and related compounds 0.788 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 373.165 587 9.787 731129381031762056 731117817339729514 6534 +1 C38H36F3N3O4 [M + H]+ C38H37F3N3O4+ Amino acids and Peptides 0.544 Small peptides 0.382 Dipeptides 0.116 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.897 Amino acids and derivatives 0.892 N-acyl-alpha amino acids and derivatives 0.766 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Benzoic acids and derivatives; Benzamides; Hippuric acids and derivatives; Phenethylamines; Amphetamines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Anilides; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Alkyl fluorides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Organofluorides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Phenol ethers; Benzenoids; Alkyl halides; Organic oxides; Hydrocarbon derivatives; Trifluoromethylbenzenes; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Benzanilides; Phenoxy compounds; Chemical entities 656.276 587 9.788 731129312492640063 731117817452975734 6537 +1 C38H36F3N3O4 [M + Na]+ C38H36F3N3NaO4+ Amino acids and Peptides 0.456 Small peptides 0.072 Chalcones 0.032 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.992 Amino acids, peptides, and analogues 0.839 Amino acids and derivatives 0.836 Amino acids and derivatives 0.836 Organic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Benzoic acids and derivatives; Benzamides; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Alkyl fluorides; Carboxylic acid derivatives; Organofluorides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Alkyl halides; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Trifluoromethylbenzenes; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 678.258 587 9.788 731129398278740171 731117817528473210 6538 +1 C21H24O6 [M + Na]+ C21H24NaO6+ Shikimates and Phenylpropanoids 0.995 Lignans 0.854 Furanoid lignans 0.227 Organoheterocyclic compounds 0.889 Benzodioxoles 0.826 Benzodioxoles 0.826 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 395.147 587 9.790 731129322370226026 731117817566221950 6540 +1 C16H23NO3 [M + H]+ C16H24NO3+ Shikimates and Phenylpropanoids 0.742 Coumarins 0.332 Simple coumarins 0.049 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.901 Alkyl aryl ethers 0.646 Alkyl aryl ethers 0.646 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzenoids; Amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 278.175 587 9.790 731129323469133685 731117817603970690 6541 +1 C16H19NO3 [M + H]+ C16H20NO3+ Alkaloids 0.908 Lysine alkaloids 0.986 Piperidine alkaloids 0.996 Organoheterocyclic compounds 0.999 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 274.144 587 9.791 731129326442895243 731117817641719430 6542 +1 C14H15NO3 [M + H]+ C14H16NO3+ Alkaloids 0.743 Ornithine alkaloids 0.097 Piperidine alkaloids 0.035 Benzenoids 0.997 Benzene and substituted derivatives 0.987 Benzene and substituted derivatives 0.987 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 246.113 587 9.791 731129328246445974 731117817683662474 6543 +1 C25H35NO8 [M + H]+ C25H36NO8+ Shikimates and Phenylpropanoids 0.770 Lignans 0.775 Arylnaphthalene and aryltetralin lignans 0.119 Benzenoids 0.999 Phenol ethers 0.997 Anisoles 0.995 Anisoles 0.995 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 478.244 588 9.792 731129456789281338 731117817759159954 6545 +1 C30H32N2O8 [M + H]+ C30H33N2O8+ Polyketides 0.429 Polycyclic aromatic polyketides 0.144 Simple coumarins 0.032 Organic acids and derivatives 0.986 Carboxylic acids and derivatives 0.944 Amino acids, peptides, and analogues 0.510 Amino acids and derivatives 0.511 Proline and derivatives 0.616 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ketones; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Benzene and substituted derivatives; Phenol ethers; Benzenoids; N-acylpyrrolidines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Proline and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 549.224 588 9.792 731129442767722955 731117817796908694 6546 +2 C26H33N5O7 [M + Na]+ C26H33N5NaO7+ Amino acids and Peptides 0.228 Coumarins 0.236 Simple coumarins 0.156 Organic acids and derivatives 0.986 Carboxylic acids and derivatives 0.946 Amino acids, peptides, and analogues 0.818 Amino acids and derivatives 0.812 Alpha amino acids and derivatives 0.736 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 550.230 588 9.793 731129360005716036 731117817834657434 6547 +1 C42H47NO10 [M + H]+ C42H48NO10+ Alkaloids 0.463 Tyrosine alkaloids 0.738 Isoquinoline alkaloids 0.340 Organic acids and derivatives 0.988 Carboxylic acids and derivatives 0.968 Amino acids, peptides, and analogues 0.528 Amino acids and derivatives 0.531 Amino acids and derivatives 0.531 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 726.327 588 9.794 731129442071468458 731117817876600478 6548 +1 C25H26N4O4 [M + K]+ C25H26KN4O4+ Amino acids and Peptides 0.653 Anthranilic acid alkaloids 0.107 Other indole diketopiperazine alkaloids 0.048 Organic acids and derivatives 0.953 Carboxylic acids and derivatives 0.892 Amino acids, peptides, and analogues 0.531 Amino acids and derivatives 0.523 Amino acids and derivatives 0.523 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Lactams; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 485.158 588 9.794 731129444990704101 731117817914349218 6549 +1 C30H34N2O8 [M + H]+ C30H35N2O8+ Shikimates and Phenylpropanoids 0.227 Coumarins 0.244 Simple coumarins 0.063 Benzenoids 0.984 Phenol ethers 0.759 Anisoles 0.754 Anisoles 0.754 Organic compounds; Organoheterocyclic compounds; Lactones; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 551.240 588 9.795 731129383753865374 731117817956292262 6550 +2 C19H30N8O6 [M + H]+ C19H31N8O6+ Alkaloids 0.609 Pseudoalkaloids (transamidation) 0.896 Purine alkaloids 0.885 Organic oxygen compounds 0.999 Organooxygen compounds 0.986 Carbohydrates and carbohydrate conjugates 0.539 Glycosyl compounds 0.599 Glycosylamines 0.719 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrimidines and pyrimidine derivatives; Imidazoles; Alcohols and polyols; Purines and purine derivatives; Organonitrogen compounds; Primary alcohols; Nucleosides, nucleotides, and analogues; Organooxygen compounds; Azoles; Aminopyrimidines and derivatives; Diazines; Monosaccharides; Secondary alcohols; Imidazopyrimidines; Glycosyl compounds; Glycosylamines; Substituted imidazoles; N-substituted imidazoles; Amines; Tertiary amines; Tertiary alkylarylamines; 6-aminopurines; 6-alkylaminopurines; Imidolactams; Dialkylarylamines; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 467.237 588 9.796 731129400552052962 731117817994041002 6551 +1 C11H19N3O4 [M + Na]+ C11H19N3NaO4+ Alkaloids 0.656 Guanidine alkaloids 0.069 Imidazole alkaloids 0.050 Organic oxygen compounds 1.000 Organooxygen compounds 0.990 Ethers 0.764 Alkyl aryl ethers 0.671 Alkyl aryl ethers 0.671 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Organic nitro compounds; Organic oxoazanium compounds; Amines; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Propargyl-type 1,3-dipolar organic compounds; C-nitro compounds; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 280.127 588 9.796 731129393681782976 731117818073732786 6553 +2 C19H27N7O6 [M - H2O + H]+ C19H26N7O5+ Alkaloids 0.449 Pseudoalkaloids (transamidation) 0.039 Purine alkaloids 0.020 Benzenoids 0.898 Phenol ethers 0.859 Anisoles 0.824 Anisoles 0.824 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Organic nitro compounds; Organic oxoazanium compounds; Furazans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Tertiary alkylarylamines; Alkanolamines; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Propargyl-type 1,3-dipolar organic compounds; Imidolactams; Dialkylarylamines; Organic oxides; Methoxybenzenes; C-nitro compounds; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Nitroaromatic compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 432.200 588 9.796 731129427076831524 731117818111481526 6554 +1 C19H25NO4 [M + Na]+ C19H25NNaO4+ Amino acids and Peptides 0.825 Small peptides 0.261 Piperidine alkaloids 0.229 Benzenoids 0.558 Benzenoids 0.558 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 354.168 588 9.797 731129402410129645 731117818153424570 6555 +1 C19H25NO4 [M + H]+ C19H26NO4+ Alkaloids 0.998 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 332.186 588 9.797 731129429622774064 731117818317002442 6559 +1 C29H35N3O8 [M + H]+ C29H36N3O8+ Amino acids and Peptides 0.806 Oligopeptides 0.775 Depsipeptides 0.160 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.998 Amino acids, peptides, and analogues 0.943 Peptides 0.560 Peptides 0.560 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Lactones; Alpha amino acids and derivatives; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Benzenoids; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 554.248 588 9.798 731129433158572380 731117818354751182 6560 +1 C30H34N2O8 [M + Na]+ C30H34N2NaO8+ Alkaloids 0.429 Tyrosine alkaloids 0.200 Isoquinoline alkaloids 0.048 Benzenoids 0.982 Benzene and substituted derivatives 0.891 Benzoic acids and derivatives 0.520 Benzoic acids and derivatives 0.520 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 573.221 588 9.798 731129433938712935 731117818392499922 6561 +1 C9H15N2O5 [M + H]+ C9H16N2O5+ Amino acids and Peptides 0.855 Small peptides 0.303 Dipeptides 0.107 Organic acids and derivatives 0.777 Carboxylic acids and derivatives 0.635 Carboxylic acids and derivatives 0.635 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 232.105 588 9.798 731129434710464880 731117818472191706 6563 +1 C14H16O3 [M + H]+ C14H17O3+ Shikimates and Phenylpropanoids 0.362 Naphthalenes 0.180 Naphthoquinones 0.095 Benzenoids 0.981 Phenol ethers 0.899 Anisoles 0.883 Anisoles 0.883 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 233.117 588 9.798 731129446899112454 731117818547689182 6564 +1 C20H21O6 [M + H]+ C20H22O6+ Shikimates and Phenylpropanoids 0.984 Flavonoids 0.746 Flavones 0.629 Phenylpropanoids and polyketides 0.911 Flavonoids 0.696 O-methylated flavonoids 0.714 3'-O-methylated flavonoids 0.614 3'-O-methylated flavonoids 0.614 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavones; Benzene and substituted derivatives; Phenol ethers; Benzenoids; O-methylated flavonoids; 3'-O-methylated flavonoids; 4'-O-methylated flavonoids; 1-benzopyrans; Vinylogous esters; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 358.141 588 9.798 731129450644625937 731117818769987314 6570 +1 C15H16O4 [M + H]+ C15H17O4+ Shikimates and Phenylpropanoids 0.960 Coumarins 0.871 Furocoumarins 0.226 Phenylpropanoids and polyketides 0.722 Coumarins and derivatives 0.562 Coumarins and derivatives 0.562 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Coumarins and derivatives; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Pyranones and derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 261.112 588 9.798 731129455677790759 731117818639963878 6567 +1 C24H30O8 [M + H]+ C24H31O8+ Shikimates and Phenylpropanoids 0.998 Lignans 0.998 Furofuranoid lignans 0.725 Lignans, neolignans and related compounds 0.897 Furanoid lignans 0.976 Furofuran lignans 0.841 Furofuran lignans 0.841 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Furofurans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 447.202 588 9.798 731129456839612997 731117818728044270 6569 +1 C15H18O5 [M + H]+ C15H19O5+ Shikimates and Phenylpropanoids 0.622 Coumarins 0.176 Isocoumarins 0.180 Benzenoids 0.987 Phenol ethers 0.948 Anisoles 0.935 Anisoles 0.935 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 279.123 588 9.798 731129462019578460 731117818681906922 6568 +1 C26H35NO8 [M + H]+ C26H36NO8+ Shikimates and Phenylpropanoids 0.317 Lignans 0.382 Isoquinoline alkaloids 0.092 Benzenoids 0.996 Phenol ethers 0.986 Anisoles 0.977 Anisoles 0.977 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 490.244 588 9.798 731129500875611009 731117818589632226 6566 +1 C19H27N7O6 [M + H]+ C19H28N7O6+ Alkaloids 0.779 Pseudoalkaloids (transamidation) 0.132 Purine alkaloids 0.135 Benzenoids 0.760 Phenol ethers 0.731 Anisoles 0.702 Anisoles 0.702 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Diazines; Phenol ethers; Benzenoids; Amines; Tertiary alkylarylamines; Dialkylarylamines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 450.210 588 9.798 731129489949449003 731117818853873402 6572 +3 C35H41N3O6S [M + Na]+ C35H41N3NaO6S+ Alkaloids 0.483 Anthranilic acid alkaloids 0.048 Isoquinoline alkaloids 0.009 Benzenoids 1.000 Benzene and substituted derivatives 0.999 Anilides 0.649 Aromatic anilides 0.399 Benzanilides 0.548 Organic compounds; Organosulfur compounds; Benzenesulfonamides; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Benzamides; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organosulfonic acids and derivatives; Organonitrogen compounds; Anilides; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Sulfonyls; Organosulfonamides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aminosulfonyl compounds; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Benzenesulfonyl compounds; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Benzanilides; Phenoxy compounds; Chemical entities 654.261 588 9.799 731129417547372791 731117818900010750 6573 +1 C12H11O3 [M + H]+ C12H12O3+ Shikimates and Phenylpropanoids 0.691 Coumarins 0.613 Simple coumarins 0.182 Organoheterocyclic compounds 0.813 Benzopyrans 0.597 1-benzopyrans 0.618 1-benzopyrans 0.618 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Carbonyl compounds; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 204.078 588 9.800 731130500999020620 731117818946148098 6574 +1 C24H30O8 [M - H2O + H]+ C24H29O7+ Shikimates and Phenylpropanoids 0.997 Lignans 0.998 Furofuranoid lignans 0.712 Lignans, neolignans and related compounds 0.887 Furanoid lignans 0.973 Furofuran lignans 0.826 Furofuran lignans 0.826 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Furofurans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 429.191 588 9.800 731129429828294982 731117818992285446 6575 +1 C27H25ClN2O7 [M + Na]+ C27H25ClN2NaO7+ Alkaloids 0.588 Anthranilic acid alkaloids 0.532 Simple coumarins 0.051 Benzenoids 0.999 Benzene and substituted derivatives 0.904 2-phenoxypropionic acid esters 0.867 2-phenoxypropionic acid esters 0.867 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Phenoxyacetic acid derivatives; Aryl chlorides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Organochlorides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Diarylethers; Aryl halides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 2-phenoxypropionic acid esters; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 547.127 588 9.800 731129521490615304 731117819034228490 6576 +2 C18H25N9O5 [M + K]+ C18H25KN9O5+ Carbohydrates 0.858 Nucleosides 0.861 Purine nucleosides 0.897 Nucleosides, nucleotides, and analogues 0.813 Purine nucleosides 0.739 Purine nucleosides 0.739 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrimidines and pyrimidine derivatives; Imidazoles; Alcohols and polyols; Purines and purine derivatives; Organic acids and derivatives; Organonitrogen compounds; Primary alcohols; Nucleosides, nucleotides, and analogues; Organooxygen compounds; Azoles; Purine nucleosides; Aminopyrimidines and derivatives; Diazines; Monosaccharides; Secondary alcohols; Imidazopyrimidines; Glycosyl compounds; Glycosylamines; Benzene and substituted derivatives; Substituted imidazoles; N-substituted imidazoles; Benzenoids; Amines; Primary amines; 6-aminopurines; 6-alkylaminopurines; Imidolactams; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 486.161 588 9.800 731129531498224683 731117819071977230 6577 +2 C27H22N6O5 [M + K]+ C27H22KN6O5+ Alkaloids 0.948 Anthranilic acid alkaloids 0.406 Quinazoline alkaloids 0.275 Organoheterocyclic compounds 0.999 Indoles and derivatives 0.727 Indoles 0.709 Indoles 0.709 Organic compounds; Organoheterocyclic compounds; Pyrroles; Lactams; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzenoids; Indoles; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 549.128 588 9.800 731129764290487310 731117819113920274 6578 +1 C14H14O3 [M + H]+ C14H15O3+ Shikimates and Phenylpropanoids 0.576 Naphthalenes 0.496 Pyranocoumarins 0.366 Benzenoids 0.998 Phenol ethers 0.872 Anisoles 0.873 Anisoles 0.873 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 231.102 588 9.801 731129439462611323 731117819160057622 6579 +1 C24H26O6 [M + H]+ C24H27O6+ Shikimates and Phenylpropanoids 0.998 Isoflavonoids 0.978 Rotenoids 0.798 Phenylpropanoids and polyketides 0.869 Isoflavonoids 0.962 Rotenoids 0.823 Rotenones 0.752 Rotenones 0.752 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Rotenoids; Isoflavans; Phenol ethers; Benzenoids; Isoflavonoids; 1-benzopyrans; Rotenones; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 411.181 588 9.801 731129770183484484 731117819202000666 6580 +1 C13H14O3 [M + H]+ C13H15O3+ Polyketides 0.322 Naphthalenes 0.407 Naphthalenes and derivatives 0.244 Benzenoids 0.999 Naphthalenes 0.505 Naphthalenes 0.505 Organic compounds; Naphthalenes; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 219.102 588 9.802 731129441324882324 731117819243943710 6581 +1 C16H15NO2 [M + H]+ C16H16NO2+ Alkaloids 0.589 Flavonoids 0.328 Chalcones 0.220 Benzenoids 0.999 Benzene and substituted derivatives 0.995 Anilides 0.922 Aromatic anilides 0.675 Benzanilides 0.682 Organic compounds; Ketones; Benzoic acids and derivatives; Benzamides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Anilides; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl ketones; Organic oxides; Hydrocarbon derivatives; Phenylketones; Aryl-phenylketones; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Aromatic anilides; Benzanilides; Chemical entities 254.118 588 9.802 731129770556777562 731117819285886754 6582 +1 C14H22N6O5 [M + H]+ C14H23N6O5+ Carbohydrates 0.838 Nucleosides 0.878 Purine nucleosides 0.755 Organic oxygen compounds 0.999 Organooxygen compounds 0.993 Carbohydrates and carbohydrate conjugates 0.223 Glycosyl compounds 0.354 Glycosylamines 0.584 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Imidazoles; Alcohols and polyols; Purines and purine derivatives; Organic acids and derivatives; Organonitrogen compounds; Nucleosides, nucleotides, and analogues; Pyrimidones; Organooxygen compounds; Azoles; Purinones; Aminopyrimidines and derivatives; Diazines; 6-oxopurines; Imidazopyrimidines; Glycosylamines; Substituted imidazoles; N-substituted imidazoles; Amines; Primary amines; 6-aminopurines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 355.171 588 9.802 731129772477768833 731117819323635494 6583 +2 C18H17F6NO7 [M + H]+ C18H18F6NO7+ Alkaloids 0.223 Tyrosine alkaloids 0.426 Phenylethylamines 0.171 Organic acids and derivatives 0.991 Carboxylic acids and derivatives 0.982 Amino acids, peptides, and analogues 0.829 Amino acids and derivatives 0.829 Alpha amino acids and derivatives 0.618 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Alkyl fluorides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Alkyl halides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 474.098 588 9.802 731129503018900388 731117819361384234 6584 +1 C15H15NO3 [M + H]+ C15H16NO3+ Alkaloids 0.955 Lysine alkaloids 0.994 Piperidine alkaloids 0.998 Phenylpropanoids and polyketides 0.436 Cinnamic acids and derivatives 0.598 Cinnamic acids and derivatives 0.598 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 258.113 588 9.803 731129442436372917 731117819399132974 6585 +1 C23H24O6 [M + H]+ C23H25O6+ Shikimates and Phenylpropanoids 0.997 Isoflavonoids 0.656 Rotenoids 0.592 Phenylpropanoids and polyketides 0.908 Isoflavonoids 0.792 Rotenoids 0.589 Rotenones 0.535 Rotenones 0.535 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Rotenoids; Isoflavans; Phenol ethers; Benzenoids; Isoflavonoids; 1-benzopyrans; Rotenones; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 397.165 588 9.803 731129462128630378 731117819436881714 6586 +1 C26H33N5O3 [M + H]+ C26H34N5O3+ Alkaloids 0.789 Pseudoalkaloids (transamidation) 0.247 Isoquinoline alkaloids 0.047 Benzenoids 0.989 Phenol ethers 0.903 Anisoles 0.825 Anisoles 0.825 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 464.266 588 9.803 731129535705111606 731117819474630454 6587 +4 C34H45NO12 [M + K]+ C34H45KNO12+ Polyketides 0.316 Tyrosine alkaloids 0.647 Isoquinoline alkaloids 0.311 Benzenoids 0.896 Phenol ethers 0.775 Anisoles 0.766 Anisoles 0.766 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 698.259 588 9.803 731129613496868573 731117819512379194 6588 +1 C16H23N3O4 [M + Na]+ C16H23N3NaO4+ Alkaloids 0.880 Histidine alkaloids 0.681 Imidazole alkaloids 0.679 Benzenoids 0.977 Phenol ethers 0.955 Anisoles 0.873 Anisoles 0.873 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 344.158 588 9.803 731129621747064632 731117819554322238 6589 +2 C13H18NO5P [M + Na]+ C13H18NNaO5P+ Alkaloids 0.353 Pseudoalkaloids (transamidation) 0.101 Simple coumarins 0.057 Benzenoids 0.937 Phenol ethers 0.450 Anisoles 0.542 Anisoles 0.542 Organic compounds; Anisoles; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Organophosphorus compounds; Organic phosphonic acids and derivatives; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 322.082 588 9.804 731129776583992472 731117819587876674 6590 +1 C19H18O4 [M + H]+ C19H19O4+ Shikimates and Phenylpropanoids 1.000 Diarylheptanoids 0.571 Dibenzylbutane lignans 0.107 Phenylpropanoids and polyketides 0.737 2-arylbenzofuran flavonoids 0.790 2-arylbenzofuran flavonoids 0.790 Organic compounds; Organoheterocyclic compounds; Styrenes; Furans; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 2-arylbenzofuran flavonoids; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 311.128 588 9.805 731129628277596047 731117819625625414 6591 +2 C28H45N7O14 [M + H]+ C28H46N7O14+ Amino acids and Peptides 0.691 Oligopeptides 0.482 Linear peptides 0.218 Organic acids and derivatives 0.996 Carboxylic acids and derivatives 0.986 Amino acids, peptides, and analogues 0.769 Amino acids and derivatives 0.755 Alpha amino acids and derivatives 0.754 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Styrenes; Coumaric acids and derivatives; Alpha amino acids and derivatives; Alcohols and polyols; Phenols; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Hydroxycinnamic acids and derivatives; Acetals; Secondary alcohols; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Fatty Acyls; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 704.307 588 9.805 731129781491328260 731117819663374154 6592 +3 C24H30O13 [M + K]+ C24H30KO13+ Terpenoids 0.586 Monoterpenoids 0.854 Secoiridoid monoterpenoids 0.518 Benzenoids 0.979 Benzene and substituted derivatives 0.967 Benzoic acids and derivatives 0.718 Hydroxybenzoic acid derivatives 0.322 Gallic acid and derivatives 0.610 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Gallic acid and derivatives; Benzoic acid esters; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Methoxybenzoic acids and derivatives; M-methoxybenzoic acids and derivatives; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 565.133 588 9.805 731129789821216193 731117819705317198 6593 +1 C17H15O5 [M + H]+ C17H16O5+ Shikimates and Phenylpropanoids 0.971 Flavonoids 0.658 Open-chained neoflavonoids 0.680 Benzenoids 0.979 Phenol ethers 0.763 Anisoles 0.804 Anisoles 0.804 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 300.100 588 9.807 731129493057428289 731117819780814678 6595 +1 C19H16O4 [M + H]+ C19H17O4+ Shikimates and Phenylpropanoids 0.994 Lignans 0.649 Minor lignans 0.229 Organoheterocyclic compounds 0.998 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Ethers; Phenylpropanoids and polyketides; Benzodioxoles; Organooxygen compounds; Acetals; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 309.113 588 9.807 731129541870738530 731117819822757722 6596 +1 C24H26O15 [M + H]+ C24H27O15+ Shikimates and Phenylpropanoids 0.987 Flavonoids 0.625 Flavonols 0.453 Phenylpropanoids and polyketides 0.905 Tannins 0.544 Tannins 0.544 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Tannins; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Pyranones and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Hydroxybenzoic acid derivatives; Gallic acid and derivatives; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 555.135 588 9.807 731129466159356572 731117819936003942 6599 +1 C19H21NO5 [M + H]+ C19H22NO5+ Alkaloids 0.998 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Alkaloids and derivatives 0.581 Alkaloids and derivatives 0.581 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 344.150 588 9.808 731129482022214399 731117820024084334 6601 +1 C22H23NO5 [M + H]+ C22H24NO5+ Alkaloids 0.854 Tryptophan alkaloids 0.308 Isoquinoline alkaloids 0.270 Benzenoids 0.931 Benzenoids 0.931 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 382.165 589 9.809 731129468566887079 731117820107970422 6603 +1 C20H20O5 [M + H]+ C20H21O5+ Shikimates and Phenylpropanoids 0.997 Lignans 0.994 Furanoid lignans 0.688 Lignans, neolignans and related compounds 0.767 Lignans, neolignans and related compounds 0.767 Organic compounds; Organoheterocyclic compounds; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Acetals; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 341.139 589 9.809 731129493183257419 731117820066027378 6602 +1 C30H34N2O6 [M + Na]+ C30H34N2NaO6+ Alkaloids 0.967 Tyrosine alkaloids 0.214 Cytochalasan alkaloids 0.108 Benzenoids 0.983 Phenol ethers 0.786 Anisoles 0.555 Anisoles 0.555 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 541.232 589 9.809 731129475403602644 731117820145719162 6604 +1 C23H30O7 [M + Na]+ C23H30NaO7+ Shikimates and Phenylpropanoids 0.641 Diarylheptanoids 0.435 Biaryl type diarylheptanoids 0.296 Benzenoids 0.799 Benzenoids 0.799 Organic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 441.189 589 9.810 731129497637608287 731117820183467902 6605 +1 C30H34N2O6 [M + H]+ C30H35N2O6+ Alkaloids 0.474 Tetramate alkaloids 0.028 Cytochalasan alkaloids 0.054 Organoheterocyclic compounds 0.923 Pyrrolidines 0.778 Phenylpyrrolidines 0.781 Phenylpyrrolidines 0.781 Organic compounds; Organoheterocyclic compounds; Pyrroles; Ketones; Alkyl aryl ethers; Enols; Anisoles; Lactams; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Pyrrolidones; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenylpyrrolidines; Phenol ethers; Benzenoids; Pyrrolidine-2-ones; Pyrrolidine-3-ones; Cyclic ketones; Vinylogous acids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 519.250 589 9.810 731129501710277516 731117820254771078 6607 +1 C31H34N2O9 [M + H]+ C31H35N2O9+ Polyketides 0.443 Polycyclic aromatic polyketides 0.116 Depsides and depsidones 0.084 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.986 Amino acids, peptides, and analogues 0.558 Amino acids and derivatives 0.556 N-acyl-alpha amino acids and derivatives 0.601 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl ketones; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 579.234 589 9.810 731129565300120852 731117820296714122 6608 +1 C24H26O10 [M + H]+ C24H27O10+ Shikimates and Phenylpropanoids 0.995 Lignans 0.998 Arylnaphthalene and aryltetralin lignans 0.479 Lignans, neolignans and related compounds 0.924 Furanoid lignans 0.796 Furofuran lignans 0.608 Furofuran lignans 0.608 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Benzodioxoles; Organooxygen compounds; Carboxylic acid derivatives; Dialkyl ethers; Carboxylic acid esters; Lignans, neolignans and related compounds; Acetals; Furofurans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 475.162 589 9.814 731129557947505885 731117820334462862 6609 +1 C14H16O4 [M + H]+ C14H17O4+ Shikimates and Phenylpropanoids 0.414 Naphthalenes 0.284 Naphthoquinones 0.168 Benzenoids 0.997 Phenol ethers 0.944 Anisoles 0.938 Anisoles 0.938 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 249.112 589 9.815 731129564322848009 731117820376405906 6610 +1 C15H17NO4 [M + H]+ C15H18NO4+ Alkaloids 0.489 Lysine alkaloids 0.200 Piperidine alkaloids 0.120 Organoheterocyclic compounds 0.986 Benzodioxoles 0.772 Benzodioxoles 0.772 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzenoids; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 276.124 589 9.816 731129484324887306 731117820451903386 6612 +1 C23H24O5 [M + H]+ C23H25O5+ Shikimates and Phenylpropanoids 0.956 Isoflavonoids 0.457 Isoflavones 0.314 Phenylpropanoids and polyketides 0.609 Isoflavonoids 0.590 Isoflavonoids 0.590 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Phenol ethers; Benzenoids; Isoflavonoids; 1-benzopyrans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 381.170 589 9.819 731129511634000837 731117820527400866 6614 +1 C20H37N5O4 [M + Na]+ C20H37N5NaO4+ Alkaloids 0.384 Histidine alkaloids 0.218 Open-chain polyketides 0.218 Organic oxygen compounds 1.000 Organooxygen compounds 0.997 Ethers 0.562 Alkyl aryl ethers 0.623 Alkyl aryl ethers 0.623 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Ethers; Organonitrogen compounds; Organooxygen compounds; Guanidines; Azoles; Carbonyl compounds; Amines; Carboximidamides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 434.273 589 9.820 731129514704231400 731117820565149606 6615 +1 C17H17NO3 [M + H]+ C17H18NO3+ Alkaloids 0.625 Tryptophan alkaloids 0.203 Simple indole alkaloids 0.032 Benzenoids 1.000 Benzene and substituted derivatives 0.988 Benzoic acids and derivatives 0.522 Benzamides 0.621 Benzamides 0.621 Organic compounds; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Benzamides; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 284.129 589 9.821 731129566256422187 731117820611286954 6616 +2 C25H29N5O3 [M + H]+ C25H30N5O3+ Amino acids and Peptides 0.621 Peptide alkaloids 0.091 Other indole diketopiperazine alkaloids 0.257 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Ethers 0.591 Alkyl aryl ethers 0.622 Alkyl aryl ethers 0.622 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Aralkylamines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 448.234 589 9.821 731129568731061582 731117820649035694 6617 +1 C23H26O6 [M + H]+ C23H27O6+ Shikimates and Phenylpropanoids 0.998 Lignans 0.995 Furofuranoid lignans 0.924 Lignans, neolignans and related compounds 0.895 Furanoid lignans 0.971 Furofuran lignans 0.909 Furofuran lignans 0.909 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Furofurans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 399.181 589 9.822 731129825380525946 731117820690978738 6618 +1 C17H14O6 [M + H]+ C17H15O6+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.999 Flavones 0.989 Phenylpropanoids and polyketides 0.999 Flavonoids 0.998 O-methylated flavonoids 0.992 7-O-methylated flavonoids 0.753 7-O-methylated flavonoids 0.753 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Phenols; Anisoles; Chromones; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavones; Benzene and substituted derivatives; Phenol ethers; Benzenoids; O-methylated flavonoids; 7-O-methylated flavonoids; 4'-O-methylated flavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 315.087 589 9.823 731129823019132760 731117820732921782 6619 +1 C19H19O5 [M + H]+ C19H20O5+ Shikimates and Phenylpropanoids 0.948 Flavonoids 0.695 Flavones 0.751 Phenylpropanoids and polyketides 0.891 Flavonoids 0.666 O-methylated flavonoids 0.649 O-methylated flavonoids 0.649 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavones; Benzene and substituted derivatives; Phenol ethers; Benzenoids; O-methylated flavonoids; 1-benzopyrans; Vinylogous esters; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 328.131 589 9.824 731129473226758857 731117820770670522 6620 +1 C19H23NO3 [M + H]+ C19H24NO3+ Alkaloids 0.996 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.996 Benzodioxoles 0.996 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 314.176 590 9.826 731129582240914833 731117820812613566 6621 +1 C20H23NO5 [M + H]+ C20H24NO5+ Alkaloids 0.917 Lysine alkaloids 0.797 Piperidine alkaloids 0.817 Organoheterocyclic compounds 0.998 Piperidines 0.959 N-acylpiperidines 0.862 N-acylpiperidines 0.862 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 358.165 590 9.826 731129486854052629 731117820850362306 6622 +1 C21H23NO5 [M + H]+ C21H24NO5+ Shikimates and Phenylpropanoids 0.547 Flavonoids 0.267 Cinnamic acid amides 0.073 Benzenoids 0.989 Phenol ethers 0.503 Phenol ethers 0.503 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Phenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 370.165 590 9.826 731129537550605377 731117820892305350 6623 +1 C20H20O5 [M + Na]+ C20H20NaO5+ Shikimates and Phenylpropanoids 0.980 Flavonoids 0.704 Flavonols 0.171 Phenylpropanoids and polyketides 0.696 Flavonoids 0.665 Flavones 0.630 Flavones 0.630 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Phenols; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavones; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 363.121 590 9.826 731129538414632012 731117820967802830 6625 +1 C30H34N2O7 [M + H]+ C30H35N2O7+ Amino acids and Peptides 0.444 Coumarins 0.079 Indole diketopiperazine alkaloids (L-Trp, L-Pro) 0.032 Organic acids and derivatives 0.996 Carboxylic acids and derivatives 0.983 Amino acids, peptides, and analogues 0.819 Amino acids and derivatives 0.817 N-acyl-alpha amino acids 0.546 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ketones; Benzopyrans; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acids; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Benzene and substituted derivatives; Phenol ethers; N-acyl-alpha amino acids; Pyrrolidine carboxylic acids; Benzenoids; N-acylpyrrolidines; 1-benzopyrans; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Proline and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 535.245 590 9.826 731129543267441773 731117821005551570 6626 +3 C17H30O5S [M + Na]+ C17H30NaO5S+ Shikimates and Phenylpropanoids 0.709 Lignans 0.385 Dibenzylbutane lignans 0.050 Benzenoids 0.999 Benzene and substituted derivatives 0.986 Methoxybenzenes 0.979 Dimethoxybenzenes 0.838 Dimethoxybenzenes 0.838 Organic compounds; Organosulfur compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 369.170 590 9.828 731129492432476984 731117821043300310 6627 +1 C15H22O2 [M + H]+ C15H23O2+ Terpenoids 0.996 Sesquiterpenoids 0.971 Eremophilane sesquiterpenoids 0.171 Lipids and lipid-like molecules 0.773 Prenol lipids 0.794 Sesquiterpenoids 0.725 Sesquiterpenoids 0.725 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 235.170 590 9.828 731129494349273944 731117821081049050 6628 +1 C22H25NO4 [M + H]+ C22H26NO4+ Alkaloids 0.776 Lysine alkaloids 0.684 Piperidine alkaloids 0.550 Organoheterocyclic compounds 0.981 Benzodioxoles 0.883 Benzodioxoles 0.883 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 368.186 590 9.830 731129503140535215 731117821118797790 6629 +1 C23H30O8 [M + H]+ C23H31O8+ Shikimates and Phenylpropanoids 0.998 Lignans 0.998 Furanoid lignans 0.815 Lignans, neolignans and related compounds 0.912 Furanoid lignans 0.670 Tetrahydrofuran lignans 0.662 7,7'-epoxylignans 0.767 7,7'-epoxylignans 0.767 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Phenylpropanes; 7,7'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 435.202 590 9.831 731129557465160914 731117821156546530 6630 +1 C20H23NO5 [M + Na]+ C20H23NNaO5+ Alkaloids 0.963 Tyrosine alkaloids 0.490 Isoquinoline alkaloids 0.275 Organoheterocyclic compounds 0.914 Piperidines 0.702 N-acylpiperidines 0.505 N-acylpiperidines 0.505 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; N-acylpiperidines; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 380.148 590 9.831 731129572224916837 731117821202683878 6631 +1 C23H30O8 [M + H3N + H]+ C23H34NO8+ Shikimates and Phenylpropanoids 0.998 Lignans 0.997 Furanoid lignans 0.756 Lignans, neolignans and related compounds 0.872 Furanoid lignans 0.648 Tetrahydrofuran lignans 0.521 7,7'-epoxylignans 0.563 7,7'-epoxylignans 0.563 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 7,7'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 452.229 590 9.832 731129911388924363 731117821240432618 6632 +1 C23H28O7 [M + H]+ C23H29O7+ Shikimates and Phenylpropanoids 0.998 Lignans 0.999 Furofuranoid lignans 0.935 Lignans, neolignans and related compounds 0.921 Furanoid lignans 0.984 Furofuran lignans 0.938 Furofuran lignans 0.938 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Furofurans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 417.191 590 9.832 731129582429658524 731117821282375662 6633 +1 C32H42N2O8 [M + H]+ C32H43N2O8+ Amino acids and Peptides 0.488 Macrolides 0.658 Yohimbine-like alkaloids 0.059 Benzenoids 0.922 Benzene and substituted derivatives 0.842 Benzoic acids and derivatives 0.662 Benzoic acids and derivatives 0.662 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Fatty Acyls; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 583.302 590 9.833 731129516096740337 731117821366261750 6635 +2 C18H31N5O3 [M + Na]+ C18H31N5NaO3+ Amino acids and Peptides 0.181 Pseudoalkaloids (transamidation) 0.652 Purine alkaloids 0.437 Lipids and lipid-like molecules 0.511 Prenol lipids 0.619 Monoterpenoids 0.610 Monoterpenoids 0.610 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Purines and purine derivatives; Prenol lipids; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Azoles; Monoterpenoids; Amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 388.231 590 9.833 731129521784216597 731117821404010490 6636 +1 C27H24O6 [M + H]+ C27H25O6+ Shikimates and Phenylpropanoids 0.998 Isoflavonoids 0.432 Isoflavones 0.278 Phenylpropanoids and polyketides 0.916 Isoflavonoids 0.539 Isoflavonoids 0.539 Organic compounds; Organoheterocyclic compounds; Ketones; Benzopyrans; Alkyl aryl ethers; Phenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Isoflavonoids; 1-benzopyrans; 2,2-dimethyl-1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 445.165 590 9.835 731129546580941944 731117821450147838 6637 +1 C31H34N2O7 [M + H]+ C31H35N2O7+ Shikimates and Phenylpropanoids 0.768 Coumarins 0.453 Simple coumarins 0.343 Phenylpropanoids and polyketides 0.740 Coumarins and derivatives 0.548 Coumarins and derivatives 0.548 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Coumarins and derivatives; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Pyranones and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 547.245 590 9.835 731129568403905859 731117821487896578 6638 +1 C16H21NO4 [M + H]+ C16H22NO4+ Alkaloids 0.726 Coumarins 0.469 Simple coumarins 0.107 Benzenoids 0.985 Phenol ethers 0.809 Anisoles 0.767 Anisoles 0.767 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 292.155 590 9.836 731129547134590083 731117821529839622 6639 +1 C31H34N2O7 [M + Na]+ C31H34N2NaO7+ Alkaloids 0.920 Anthranilic acid alkaloids 0.347 Acridone alkaloids 0.246 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.805 Alkyl aryl ethers 0.652 Alkyl aryl ethers 0.652 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Ketones; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzenoids; Vinylogous amides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 569.227 590 9.836 731129549886053527 731117821605337102 6641 +1 C27H35N5O6 [M + Na]+ C27H35N5NaO6+ Amino acids and Peptides 0.586 Oligopeptides 0.375 Tripeptides 0.026 Organic acids and derivatives 0.991 Carboxylic acids and derivatives 0.982 Amino acids, peptides, and analogues 0.806 Amino acids and derivatives 0.797 Alpha amino acid amides 0.502 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 548.248 590 9.836 731129553707064482 731117821567588362 6640 +1 C11H8O4 [M + H]+ C11H9O4+ Shikimates and Phenylpropanoids 0.916 Coumarins 0.931 Simple coumarins 0.638 Phenylpropanoids and polyketides 0.766 Coumarins and derivatives 0.720 Coumarins and derivatives 0.720 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Coumarins and derivatives; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Pyranones and derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 205.050 590 9.837 731129499051088758 731117821638891538 6642 +1 C32H42N2O8 [M + Na]+ C32H42N2NaO8+ Polyketides 0.423 Macrolides 0.676 Ansa macrolides 0.075 Benzenoids 0.828 Benzene and substituted derivatives 0.673 Benzene and substituted derivatives 0.673 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 605.284 590 9.837 731129582756814248 731117821676640278 6643 +1 C27H24O6 [M + Na]+ C27H24NaO6+ Shikimates and Phenylpropanoids 0.975 Flavonoids 0.240 Simple coumarins 0.151 Organoheterocyclic compounds 0.859 Benzopyrans 0.663 1-benzopyrans 0.641 1-benzopyrans 0.641 Organic compounds; Organoheterocyclic compounds; Pyrans; Ketones; Benzopyrans; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Pyranones and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 467.147 590 9.837 731129502196816792 731117821714389018 6644 +1 C23H31NO7 [M + H]+ C23H32NO7+ Alkaloids 0.843 Tyrosine alkaloids 0.192 Isoquinoline alkaloids 0.082 Benzenoids 0.978 Benzene and substituted derivatives 0.876 Methoxybenzenes 0.896 Dimethoxybenzenes 0.733 Dimethoxybenzenes 0.733 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 434.218 590 9.839 731129553933556909 731117821752137758 6645 +1 C29H28O7 [M + H]+ C29H29O7+ Shikimates and Phenylpropanoids 0.979 Isoflavonoids 0.400 Isoflavones 0.358 Benzenoids 0.997 Phenols 0.772 Benzenediols 0.507 Benzenediols 0.507 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Benzenediols; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 489.191 590 9.839 731129618123185937 731117821798275106 6646 +1 C28H32N2O4 [M + H]+ C28H33N2O4+ Amino acids and Peptides 0.182 Phenylpropanoids (C6-C3) 0.166 Cinnamic acid amides 0.086 Phenylpropanoids and polyketides 0.992 Cinnamic acids and derivatives 0.987 Cinnamic acid amides 0.551 Cinnamic acid amides 0.551 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 461.244 590 9.839 731129518445550588 731117821836023846 6647 +1 C20H22O5 [M + H]+ C20H23O5+ Shikimates and Phenylpropanoids 0.999 Lignans 0.992 Furanoid lignans 0.701 Lignans, neolignans and related compounds 0.856 Dibenzylbutane lignans 0.603 Dibenzylbutane lignans 0.603 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 343.154 590 9.841 731129525248711712 731117821873772586 6648 +1 C32H38N2O7 [M + H]+ C32H39N2O7+ Shikimates and Phenylpropanoids 0.471 Tyrosine alkaloids 0.209 Isoquinoline alkaloids 0.168 Organoheterocyclic compounds 0.998 Benzopyrans 0.839 1-benzopyrans 0.853 1-benzopyrans 0.853 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; 1-benzopyrans; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 563.276 590 9.841 731129540708916311 731117821911521326 6649 +1 C25H32N2O5 [M + H]+ C25H33N2O5+ Alkaloids 0.991 Lysine alkaloids 0.809 Piperidine alkaloids 0.502 Organic acids and derivatives 0.994 Carboxylic acids and derivatives 0.990 Amino acids, peptides, and analogues 0.841 Amino acids and derivatives 0.842 Amino acids and derivatives 0.842 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 441.239 591 9.845 731129511151655866 731117821949270066 6650 +1 C32H36N2O7 [M + H]+ C32H37N2O7+ Shikimates and Phenylpropanoids 0.859 Coumarins 0.327 Simple coumarins 0.391 Organic acids and derivatives 0.973 Carboxylic acids and derivatives 0.952 Amino acids, peptides, and analogues 0.795 Amino acids and derivatives 0.794 Alpha amino acids and derivatives 0.643 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Lactones; Alpha amino acids and derivatives; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Coumarins and derivatives; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Pyranones and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; N-acylpyrrolidines; 1-benzopyrans; N-alkylpyrrolidines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 561.260 591 9.846 731129634271256520 731117821987018806 6651 +1 C25H25NO8 [M + H]+ C25H26NO8+ Polyketides 0.203 Flavonoids 0.048 Simple coumarins 0.034 Organic acids and derivatives 0.991 Carboxylic acids and derivatives 0.964 Amino acids, peptides, and analogues 0.600 Amino acids and derivatives 0.597 Alpha amino acids and derivatives 0.587 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ketones; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Benzofurans; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Benzene and substituted derivatives; Phenol ethers; Benzenoids; N-acylpyrrolidines; N-alkylpyrrolidines; Aryl ketones; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Coumarans; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 468.166 591 9.847 731129600624549437 731117822024767546 6652 +1 C25H35NO7 [M + H]+ C25H36NO7+ Alkaloids 0.804 Tyrosine alkaloids 0.785 Phenylethylamines 0.085 Benzenoids 0.946 Phenol ethers 0.686 Anisoles 0.609 Anisoles 0.609 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 462.249 591 9.849 731129605598994042 731117822062516286 6653 +1 C23H23NO5 [M + H]+ C23H24NO5+ Shikimates and Phenylpropanoids 0.354 Coumarins 0.288 Simple coumarins 0.071 Benzenoids 0.996 Phenol ethers 0.618 Phenol ethers 0.618 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 394.166 591 9.849 731129610325974696 731117822100265026 6654 +1 C22H24O6 [M + H]+ C22H25O6+ Shikimates and Phenylpropanoids 0.997 Lignans 0.989 Dibenzocyclooctadienes lignans 0.481 Lignans, neolignans and related compounds 0.546 Lignans, neolignans and related compounds 0.546 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 385.165 591 9.856 731129578570898811 731117822217705546 6656 +1 C32H34N2O6 [M + H]+ C32H35N2O6+ Alkaloids 0.351 Lysine alkaloids 0.178 Piperidine alkaloids 0.220 Organoheterocyclic compounds 0.970 Benzodioxoles 0.839 Benzodioxoles 0.839 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 543.250 591 9.856 731129588184243668 731117822259648590 6658 +1 C17H30O4 [M + Na]+ C17H30NaO4+ Shikimates and Phenylpropanoids 0.596 Lignans 0.305 Dibenzylbutane lignans 0.028 Organoheterocyclic compounds 0.977 Benzodioxoles 0.978 Benzodioxoles 0.978 Organic compounds; Organoheterocyclic compounds; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 321.204 591 9.856 731129669562130560 731117822297397330 6659 +1 C14H19NO [M + H]+ C14H20NO+ Amino acids and Peptides 0.974 Phenylpropanoids (C6-C3) 0.999 Cinnamic acid amides 0.999 Phenylpropanoids and polyketides 0.996 Cinnamic acids and derivatives 0.998 Cinnamic acid amides 0.995 Cinnamic acid amides 0.995 Organic compounds; Styrenes; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 218.154 591 9.857 731129618483896092 731117822339340374 6660 +1 C23H28O7 [M + Na]+ C23H28NaO7+ Shikimates and Phenylpropanoids 0.961 Lignans 0.628 Dibenzocyclooctadienes lignans 0.320 Organoheterocyclic compounds 0.883 Benzopyrans 0.491 1-benzopyrans 0.520 1-benzopyrans 0.520 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 439.174 591 9.857 731129555271539896 731117822414837854 6662 +1 C11H12O4 [M + H]+ C11H13O4+ Polyketides 0.602 Phenylpropanoids (C6-C3) 0.446 Cinnamic acids and derivatives 0.273 Benzenoids 0.885 Phenol ethers 0.784 Anisoles 0.770 Anisoles 0.770 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 209.081 591 9.857 731129621923225409 731117822377089114 6661 +1 C15H24O [M + H]+ C15H25O+ Terpenoids 0.995 Sesquiterpenoids 0.921 Caryophyllane sesquiterpenoids 0.095 Lipids and lipid-like molecules 0.827 Prenol lipids 0.864 Sesquiterpenoids 0.587 Sesquiterpenoids 0.587 Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 221.190 592 9.859 731129555909074115 731117822452586594 6663 +1 C23H25NO5 [M + H]+ C23H26NO5+ Alkaloids 0.833 Lysine alkaloids 0.710 Piperidine alkaloids 0.694 Organoheterocyclic compounds 0.984 Benzodioxoles 0.948 Benzodioxoles 0.948 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 396.181 592 9.860 731129591627767263 731117822490335334 6664 +1 C16H15NO3 [M + H]+ C16H16NO3+ Shikimates and Phenylpropanoids 0.465 Flavonoids 0.235 Simple coumarins 0.305 Benzenoids 0.970 Benzenoids 0.970 Organic compounds; Organoheterocyclic compounds; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 270.113 592 9.865 731129549563092108 731117822528084074 6665 +1 C14H17NO2 [M + H]+ C14H18NO2+ Alkaloids 0.759 Lysine alkaloids 0.528 Piperidine alkaloids 0.725 Organoheterocyclic compounds 0.915 Piperidines 0.894 Piperidinones 0.549 Piperidinones 0.549 Organic compounds; Organoheterocyclic compounds; Ketones; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Piperidinones; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 232.134 592 9.868 731129623072464728 731117822570027118 6666 +1 C19H27NO3 [M + H]+ C19H28NO3+ Alkaloids 0.997 Pseudoalkaloids (transamidation) 0.896 Piperidine alkaloids 0.723 Benzenoids 0.998 Phenols 0.738 Methoxyphenols 0.708 Methoxyphenols 0.708 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 318.207 592 9.870 731129556072651975 731117822653913206 6668 +1 C13H20FNO4 [M + Na]+ C13H20FNNaO4+ Alkaloids 0.865 Pseudoalkaloids (transamidation) 0.132 Phenylalanine-derived alkaloids 0.044 Benzenoids 0.980 Phenol ethers 0.801 Anisoles 0.668 Anisoles 0.668 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Alkyl fluorides; Aryl fluorides; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Alkyl halides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 296.126 592 9.870 731129594320510464 731117822603581554 6667 +1 C16H19NO3 [M + H]+ C16H20NO3+ Alkaloids 0.192 Phenylpropanoids (C6-C3) 0.424 Cinnamic acid amides 0.080 Organoheterocyclic compounds 0.996 Benzodioxoles 0.995 Benzodioxoles 0.995 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 274.144 592 9.874 731129583515983291 731117822741993598 6670 +2 C11H24O10 [M + K]+ C11H24KO10+ Fatty acids 0.705 Fatty acyls 0.575 Fatty alcohols 0.438 Organic oxygen compounds 0.999 Organooxygen compounds 0.997 Ethers 0.902 Ethers 0.902 Organic compounds; Alcohols and polyols; Ethers; Organooxygen compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 355.101 592 9.875 731129561814654197 731117822821685382 6672 +1 C26H27NO9 [M + H]+ C26H28NO9+ Polyketides 0.584 Polycyclic aromatic polyketides 0.139 Depsides and depsidones 0.100 Organic acids and derivatives 0.992 Carboxylic acids and derivatives 0.960 Amino acids, peptides, and analogues 0.694 Amino acids and derivatives 0.694 Alpha amino acids and derivatives 0.689 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 498.176 593 9.877 731129604844019300 731117822863628426 6673 +1 C19H15NO6 [M + Na]+ C19H15NNaO6+ Alkaloids 0.986 Anthranilic acid alkaloids 0.553 Quinoline alkaloids 0.356 Organoheterocyclic compounds 0.999 Quinolines and derivatives 0.891 Benzoquinolines 0.549 Benzoquinolines 0.549 Organic compounds; Organoheterocyclic compounds; Quinolones and derivatives; Pyridines and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Pyridinones; Quinolines and derivatives; Acetals; Hydroquinolines; Hydroquinolones; Benzoquinolines; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 376.080 593 9.877 731129607931027101 731117822901377166 6674 +1 C19H15NO6 [M + H]+ C19H16NO6+ Alkaloids 0.999 Tyrosine alkaloids 0.982 Aporphine alkaloids 0.870 Alkaloids and derivatives 0.836 Aristolactams 0.802 Aristolactams 0.802 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Phenanthrenes and derivatives; Pyridines and derivatives; Alkyl aryl ethers; Phenols; Anisoles; Lactams; Ethers; Organic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Benzoquinolines; Phenol ethers; Benzenoids; Isoquinolines and derivatives; Aristolactams; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 354.098 593 9.877 731129624414642019 731117822943320210 6675 +1 C21H22N2O6 [M + H]+ C21H23N2O6+ Alkaloids 0.778 Tyrosine alkaloids 0.946 Isoquinoline alkaloids 0.313 Organoheterocyclic compounds 0.960 Benzodioxoles 0.669 Benzodioxoles 0.669 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Benzofurans; Organooxygen compounds; Acetals; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 399.156 593 9.878 731129633788911549 731117822981068950 6676 +1 C36H35N3O12 [M + Na]+ C36H35N3NaO12+ Alkaloids 0.791 Tyrosine alkaloids 0.570 Aporphine alkaloids 0.121 Benzenoids 0.996 Phenol ethers 0.949 Anisoles 0.939 Anisoles 0.939 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 724.215 593 9.879 731129565484670240 731117823018817690 6677 +1 C17H21NO4 [M + H]+ C17H22NO4+ Alkaloids 0.593 Lysine alkaloids 0.707 Piperidine alkaloids 0.702 Organoheterocyclic compounds 0.934 Benzodioxoles 0.927 Benzodioxoles 0.927 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 304.155 593 9.880 731129562678680830 731117823060760734 6678 +1 C30H34N2O6 [M + H]+ C30H35N2O6+ Amino acids and Peptides 0.563 Flavonoids 0.044 Chalcones 0.018 Phenylpropanoids and polyketides 0.776 Cinnamic acids and derivatives 0.528 Cinnamic acids and derivatives 0.528 Organic compounds; Organoheterocyclic compounds; Styrenes; Ketones; Alkyl aryl ethers; Enols; Anisoles; Lactams; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenylpyrrolidines; Phenol ethers; Benzenoids; Cyclic ketones; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 519.250 593 9.880 731129638838853587 731117823098509474 6679 +1 C22H29NO5 [M + H]+ C22H30NO5+ Alkaloids 0.941 Tyrosine alkaloids 0.944 Isoquinoline alkaloids 0.675 Organoheterocyclic compounds 0.956 Benzodioxanes 0.564 Benzo-1,4-dioxanes 0.656 Benzo-1,4-dioxanes 0.656 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Dioxins; Para dioxins; Dialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Secondary amines; Benzodioxanes; Benzo-1,4-dioxanes; Aralkylamines; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 388.213 593 9.884 731129642919911391 731117823136258214 6680 +1 C21H29NO4 [M - H2O + H]+ C21H28NO3+ Alkaloids 0.999 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 342.207 593 9.887 731129612704145107 731117823249504434 6683 +1 C21H24O6 [M + H]+ C21H25O6+ Shikimates and Phenylpropanoids 0.968 Lignans 0.966 Furanoid lignans 0.368 Lignans, neolignans and related compounds 0.593 Lignans, neolignans and related compounds 0.593 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 373.165 593 9.888 731129583415319984 731117823291447478 6684 +1 C30H32O7 [M + H]+ C30H33O7+ Shikimates and Phenylpropanoids 1.000 Lignans 0.993 Furanoid lignans 0.652 Lignans, neolignans and related compounds 0.955 Furanoid lignans 0.890 Tetrahydrofuran lignans 0.754 7,7'-epoxylignans 0.746 7,7'-epoxylignans 0.746 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 7,7'-epoxylignans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 505.223 594 9.892 731129600037346850 731117823329196218 6685 +1 C14H25NO2 [M + H]+ C14H26NO2+ Fatty acids 0.643 Fatty amides 0.683 N-acyl ethanolamines (endocannabinoids) 0.089 Lipids and lipid-like molecules 0.558 Lipids and lipid-like molecules 0.558 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Furans; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 240.196 594 9.893 731129586347138502 731117823366944958 6686 +1 C16H17NO4 [M + Na]+ C16H17NNaO4+ Alkaloids 0.476 Lysine alkaloids 0.302 Cinnamic acid amides 0.134 Benzenoids 0.940 Benzene and substituted derivatives 0.701 Benzene and substituted derivatives 0.701 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 310.106 594 9.896 731129570794659164 731117823442442438 6688 +1 C19H31N [M + H]+ C19H32N+ Terpenoids 0.546 Pseudoalkaloids (transamidation) 0.318 Pinane monoterpenoids 0.072 Lipids and lipid-like molecules 0.886 Prenol lipids 0.846 Monoterpenoids 0.672 Monoterpenoids 0.672 Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Organonitrogen compounds; Monoterpenoids; Amines; Hydrocarbon derivatives; Organopnictogen compounds; Organic nitrogen compounds; Chemical entities 274.253 594 9.897 731129600830070345 731117823480191178 6689 +1 C18H14O4 [M + H]+ C18H15O4+ Shikimates and Phenylpropanoids 0.787 Isoflavonoids 0.178 Angucyclines 0.110 Benzenoids 0.992 Benzenoids 0.992 Organic compounds; Organoheterocyclic compounds; Ketones; Organooxygen compounds; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 295.097 594 9.897 731129601316609625 731117823522134222 6690 +2 C24H32N2O6 [M + K]+ C24H32KN2O6+ Amino acids and Peptides 0.753 Oligopeptides 0.394 Depsipeptides 0.017 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.985 Amino acids, peptides, and analogues 0.818 Amino acids and derivatives 0.812 Alpha amino acids and derivatives 0.793 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Lactams; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 483.190 594 9.899 731129611647180479 731117823593437394 6691 +1 C16H9NO3 [M + H]+ C16H10NO3+ Alkaloids 0.938 Tyrosine alkaloids 0.860 Aporphine alkaloids 0.659 Alkaloids and derivatives 0.435 Aristolactams 0.835 Aristolactams 0.835 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Phenanthrenes and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Isoindoles and derivatives; Isoindolones; Phenol ethers; Benzenoids; Isoindolines; Aristolactams; Aryl ketones; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 264.066 594 9.908 731129591699070442 731117823631186134 6693 +1 C17H13NO4 [M + H]+ C17H14NO4+ Alkaloids 0.994 Tryptophan alkaloids 0.465 Carbazole alkaloids 0.417 Benzenoids 0.990 Phenol ethers 0.704 Anisoles 0.579 Anisoles 0.579 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Phenol ethers; Benzenoids; Methyl esters; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 296.092 594 9.908 731129613605920485 731117823673129178 6694 +1 C30H34N2O7 [M + H]+ C30H35N2O7+ Alkaloids 0.633 Coumarins 0.089 Piperidine alkaloids 0.133 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.995 Amino acids, peptides, and analogues 0.592 Amino acids and derivatives 0.591 Alpha amino acids and derivatives 0.527 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Benzopyrans; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Piperidinecarboxylic acids and derivatives; Benzene and substituted derivatives; Phenol ethers; Piperidinecarboxylic acids; Benzenoids; 1-benzopyrans; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 535.245 595 9.909 731129578096942448 731117823710877918 6695 +1 C16H17NO4 [M + H]+ C16H18NO4+ Amino acids and Peptides 0.899 Phenylpropanoids (C6-C3) 0.996 Cinnamic acid amides 0.997 Phenylpropanoids and polyketides 0.983 Cinnamic acids and derivatives 0.981 Cinnamic acid amides 0.600 Cinnamic acid amides 0.600 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Dicarboximides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 288.124 595 9.909 731129580995206534 731117823748626658 6696 +1 C23H29NO4 [M + H]+ C23H30NO4+ Alkaloids 0.170 Pseudoalkaloids (transamidation) 0.196 Cytochalasan alkaloids 0.227 Organoheterocyclic compounds 0.953 Isoindoles and derivatives 0.789 Isoindolines 0.756 Isoindolones 0.764 Isoindolones 0.764 Organic compounds; Organoheterocyclic compounds; Lactams; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Pyrrolidones; Carboxylic acid esters; Isoindoles and derivatives; Isoindolones; Carbonyl compounds; Isoindolines; Pyrrolidine-2-ones; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 384.218 595 9.911 731129648041156597 731117823790569702 6697 +1 C20H25NO4 [M + H]+ C20H26NO4+ Alkaloids 0.874 Lysine alkaloids 0.969 Piperidine alkaloids 0.986 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 344.186 595 9.914 731129600398057005 731117823870261486 6699 +1 C19H21NO4 [M + H]+ C19H22NO4+ Alkaloids 0.999 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Alkaloids and derivatives 0.530 Alkaloids and derivatives 0.530 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 328.155 595 9.914 731129616932003579 731117823828318442 6698 +1 C31H36N2O8 [M + H]+ C31H37N2O8+ Shikimates and Phenylpropanoids 0.190 Flavonoids 0.097 Isoindole alkaloids 0.114 Organoheterocyclic compounds 0.953 Benzopyrans 0.523 1-benzopyrans 0.543 1-benzopyrans 0.543 Organic compounds; Organoheterocyclic compounds; Ketones; Benzopyrans; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 565.255 595 9.914 731129688583299404 731117823912204530 6700 +1 C20H23NO3 [M + H]+ C20H24NO3+ Alkaloids 0.827 Lysine alkaloids 0.788 Piperidine alkaloids 0.971 Organoheterocyclic compounds 0.996 Piperidines 0.948 N-acylpiperidines 0.941 N-acylpiperidines 0.941 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 326.176 595 9.914 731129607368990341 731117823945758966 6701 +2 C15H17N3O7S2 [M + Na]+ C15H17N3NaO7S2+ Amino acids and Peptides 0.901 β-lactams 0.774 Cephalosporins 0.473 Organoheterocyclic compounds 0.960 Azoles 0.619 Thiazoles 0.564 Thiazoles 0.564 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Thiazoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 438.040 595 9.917 731129684506435872 731117823987702010 6702 +1 C20H21NO4 [M + H]+ C20H22NO4+ Alkaloids 0.963 Tryptophan alkaloids 0.515 Isoquinoline alkaloids 0.086 Benzenoids 0.971 Phenol ethers 0.623 Anisoles 0.549 Anisoles 0.549 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 340.155 595 9.919 731129610720239283 731117824025450750 6703 +1 C20H18O6 [M + H]+ C20H19O6+ Shikimates and Phenylpropanoids 0.996 Lignans 0.998 Furofuranoid lignans 0.907 Lignans, neolignans and related compounds 0.963 Furanoid lignans 0.959 Furofuran lignans 0.758 Furofuran lignans 0.758 Organic compounds; Organoheterocyclic compounds; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Furofurans; Furofuran lignans; Benzenoids; Tetrahydrofurans; Furanoid lignans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 355.118 595 9.924 731129659999117325 731117824075782402 6704 +1 C19H27NO4 [M + H]+ C19H28NO4+ Alkaloids 0.459 Lysine alkaloids 0.395 Piperidine alkaloids 0.437 Lipids and lipid-like molecules 0.678 Fatty Acyls 0.681 Fatty amides 0.696 N-acyl amines 0.672 N-acyl amines 0.672 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 334.202 596 9.926 731129622166495052 731117824113531142 6705 +1 C20H16O4 [M + H]+ C20H17O4+ Shikimates and Phenylpropanoids 0.981 Lignans 0.953 Furofuranoid lignans 0.382 Lignans, neolignans and related compounds 0.676 Lignans, neolignans and related compounds 0.676 Organic compounds; Organoheterocyclic compounds; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 321.113 596 9.926 731129665481072701 731117824163862794 6706 +1 C20H19O6 [M + H]+ C20H20O6+ Shikimates and Phenylpropanoids 0.986 Lignans 0.705 Chalcones 0.290 Benzenoids 0.996 Phenols 0.826 Methoxyphenols 0.714 Methoxyphenols 0.714 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl ketones; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 356.126 596 9.928 731129598191853079 731117824210000142 6707 +1 C18H23NO4 [M + H]+ C18H24NO4+ Alkaloids 0.995 Lysine alkaloids 0.980 Piperidine alkaloids 0.991 Organoheterocyclic compounds 0.998 Piperidines 0.980 N-acylpiperidines 0.985 N-acylpiperidines 0.985 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 318.171 596 9.931 731129605372501615 731117824289691926 6709 +1 C19H25NO2 [M + H]+ C19H26NO2+ Amino acids and Peptides 0.251 Phenylpropanoids (C6-C3) 0.426 Cinnamic acid amides 0.361 Benzenoids 0.965 Phenols 0.659 1-hydroxy-2-unsubstituted benzenoids 0.680 1-hydroxy-2-unsubstituted benzenoids 0.680 Organic compounds; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 300.197 596 9.936 731129612557344457 731117824335829274 6710 +1 C30H32N2O6 [M + Na]+ C30H32N2NaO6+ Amino acids and Peptides 0.469 Coumarins 0.027 Simple coumarins 0.028 Benzenoids 0.999 Phenol ethers 0.936 Anisoles 0.822 Anisoles 0.822 Organic compounds; Organoheterocyclic compounds; Furans; Ketones; Alkyl aryl ethers; Anisoles; Lactams; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 539.216 596 9.940 731129672938545314 731117824373578014 6711 +1 C30H32N2O6 [M + H]+ C30H33N2O6+ Amino acids and Peptides 0.600 Flavonoids 0.029 Chalcones 0.019 Phenylpropanoids and polyketides 0.805 Cinnamic acids and derivatives 0.659 Cinnamic acids and derivatives 0.659 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrroles; Ketones; Alkyl aryl ethers; Enols; Anisoles; Lactams; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenylpyrrolidines; Phenol ethers; Benzenoids; Cyclic ketones; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 517.234 597 9.942 731129621310857003 731117824411326754 6712 +1 C17H19NO3 [M + H]+ C17H20NO3+ Alkaloids 0.998 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 286.144 597 9.943 731129620002234144 731117824449075494 6713 +1 C24H33NO6 [M + H]+ C24H34NO6+ Polyketides 0.326 Cyclic polyketides 0.479 Simple coumarins 0.043 Organic acids and derivatives 0.990 Carboxylic acids and derivatives 0.960 Amino acids, peptides, and analogues 0.715 Amino acids and derivatives 0.716 Alpha amino acids and derivatives 0.625 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Lactones; Alpha amino acids and derivatives; Pyrans; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Pyranones and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 432.239 597 9.945 731129678500192482 731117824491018538 6714 +1 C15H15NO3 [M + H]+ C15H16NO3+ Amino acids and Peptides 0.914 Phenylpropanoids (C6-C3) 0.995 Cinnamic acid amides 0.991 Phenylpropanoids and polyketides 0.949 Cinnamic acids and derivatives 0.970 Cinnamic acid amides 0.737 Cinnamic acid amides 0.737 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 258.113 597 9.946 731129625593241454 731117824528767278 6715 +1 C22H26O5 [M + H]+ C22H27O5+ Shikimates and Phenylpropanoids 0.995 Lignans 0.979 Furanoid lignans 0.727 Lignans, neolignans and related compounds 0.699 Furanoid lignans 0.684 Furanoid lignans 0.684 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 371.186 597 9.946 731129643800715242 731117824570710322 6716 +1 C22H26O6 [M + H]+ C22H27O6+ Shikimates and Phenylpropanoids 0.999 Lignans 0.999 Furanoid lignans 0.908 Lignans, neolignans and related compounds 0.933 Furanoid lignans 0.875 Tetrahydrofuran lignans 0.479 7,7'-epoxylignans 0.631 7,7'-epoxylignans 0.631 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 387.181 597 9.947 731129663350366242 731117824612653366 6717 +1 C31H34N2O7 [M + Na]+ C31H34N2NaO7+ Shikimates and Phenylpropanoids 0.675 Coumarins 0.738 Simple coumarins 0.463 Phenylpropanoids and polyketides 0.744 Coumarins and derivatives 0.789 Coumarins and derivatives 0.789 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Benzopyrans; Alkyl aryl ethers; Coumarins and derivatives; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Pyranones and derivatives; Carboxylic acid derivatives; Carbonyl compounds; Benzenoids; 1-benzopyrans; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 569.227 597 9.948 731129626956390276 731117824654596410 6718 +1 C31H34N2O7 [M + H]+ C31H35N2O7+ Shikimates and Phenylpropanoids 0.546 Flavonoids 0.167 Isoquinoline alkaloids 0.098 Organoheterocyclic compounds 0.975 Benzopyrans 0.640 1-benzopyrans 0.672 1-benzopyrans 0.672 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; 1-benzopyrans; Aralkylamines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 547.245 597 9.949 731129659663572992 731117824696539454 6719 +1 C19H21NO5 [M + H]+ C19H22NO5+ Alkaloids 0.999 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 344.150 597 9.951 731129692806963575 731117824734288194 6720 +1 C31H36N2O9 [M + K]+ C31H36KN2O9+ Alkaloids 0.350 Macrolides 0.387 Pyridine alkaloids 0.179 Benzenoids 0.849 Benzene and substituted derivatives 0.613 Benzene and substituted derivatives 0.613 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 619.206 597 9.953 731129632803250087 731117824772036934 6721 +1 C28H37NO12 [M + H]+ C28H38NO12+ Alkaloids 0.837 Tyrosine alkaloids 0.807 Terpenoid tetrahydroisoquinoline alkaloids 0.621 Benzenoids 0.585 Benzenoids 0.585 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Dialkyl ethers; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Benzenoids; Methyl esters; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 580.242 597 9.954 731129689707372887 731117824809785674 6722 +1 C29H33NO7 [M + H]+ C29H34NO7+ Alkaloids 0.354 Tyrosine alkaloids 0.362 Isoquinoline alkaloids 0.526 Organoheterocyclic compounds 0.990 Benzodioxoles 0.988 Benzodioxoles 0.988 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 508.234 597 9.954 731129744904413953 731117824851728718 6723 +1 C31H36N2O9 [M + Na]+ C31H36N2NaO9+ Shikimates and Phenylpropanoids 0.413 Tyrosine alkaloids 0.547 Isoquinoline alkaloids 0.111 Benzenoids 0.990 Phenol ethers 0.828 Anisoles 0.815 Anisoles 0.815 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 603.232 597 9.955 731129669700542603 731117824889477458 6724 +1 C31H36N2O9 [M + H]+ C31H37N2O9+ Shikimates and Phenylpropanoids 0.353 Coumarins 0.269 Simple coumarins 0.115 Benzenoids 0.994 Phenol ethers 0.904 Anisoles 0.897 Anisoles 0.897 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 581.250 597 9.956 731129667683082333 731117824927226198 6725 +1 C22H31NO8 [M + H]+ C22H32NO8+ Alkaloids 0.916 Pseudoalkaloids (transamidation) 0.828 Terpenoid alkaloids 0.723 Organic acids and derivatives 0.971 Carboxylic acids and derivatives 0.976 Amino acids, peptides, and analogues 0.516 Amino acids and derivatives 0.512 Amino acids and derivatives 0.512 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alcohols and polyols; Benzoic acids and derivatives; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Cyclic alcohols and derivatives; Benzoic acid esters; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 438.213 597 9.957 731129629779156890 731117824964974938 6726 +1 C33H41N3O7 [M + H]+ C33H42N3O7+ Shikimates and Phenylpropanoids 0.275 Flavonoids 0.133 Simple coumarins 0.075 Organic acids and derivatives 0.968 Carboxylic acids and derivatives 0.926 Amino acids, peptides, and analogues 0.829 Amino acids and derivatives 0.829 Amino acids and derivatives 0.829 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Benzopyrans; Alkyl aryl ethers; Anisoles; Piperazines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Diazinanes; Benzenoids; Amines; Tertiary amines; N-alkylpiperazines; 1-benzopyrans; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 592.303 597 9.957 731129667590807635 731117825006917982 6727 +1 C30H34N2O8 [M + Na]+ C30H34N2NaO8+ Shikimates and Phenylpropanoids 0.441 Coumarins 0.506 Simple coumarins 0.109 Organic acids and derivatives 0.975 Carboxylic acids and derivatives 0.938 Amino acids, peptides, and analogues 0.655 Amino acids and derivatives 0.653 Amino acids and derivatives 0.653 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Lactones; Benzopyrans; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; 1-benzopyrans; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 573.222 597 9.958 731129899384826257 731117825044666722 6728 +1 C32H41N3O8 [M + H]+ C32H42N3O8+ Polyketides 0.372 Macrolides 0.379 Depsipeptides 0.148 Organic acids and derivatives 0.982 Carboxylic acids and derivatives 0.958 Amino acids, peptides, and analogues 0.765 Amino acids and derivatives 0.760 Amino acids and derivatives 0.760 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 596.297 598 9.959 731129679875924231 731117825082415462 6729 +1 C29H35N3O8 [M + H]+ C29H36N3O8+ Amino acids and Peptides 0.872 Macrolides 0.762 Antimycins 0.301 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.996 Amino acids, peptides, and analogues 0.684 Amino acids and derivatives 0.668 N-acyl-alpha amino acids and derivatives 0.640 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Lactones; Alpha amino acids and derivatives; Benzoic acids and derivatives; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acid esters; Hydroxybenzoic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 554.248 598 9.961 731129707545747915 731117825162107246 6731 +1 C30H34N2O8 [M + H]+ C30H35N2O8+ Shikimates and Phenylpropanoids 0.275 Coumarins 0.253 Simple coumarins 0.112 Benzenoids 0.983 Phenol ethers 0.533 Anisoles 0.532 Anisoles 0.532 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 551.240 598 9.963 731129668576469108 731117825199855986 6732 +1 C33H38N2O9 [M + H]+ C33H39N2O9+ Alkaloids 0.553 Tyrosine alkaloids 0.588 Isoquinoline alkaloids 0.311 Organic acids and derivatives 0.895 Carboxylic acids and derivatives 0.831 Amino acids, peptides, and analogues 0.696 Amino acids and derivatives 0.698 Amino acids and derivatives 0.698 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Acetals; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 607.266 598 9.973 731129770573554782 731117825241799030 6733 +1 C24H33NO4 [M + H]+ C24H34NO4+ Alkaloids 0.304 Linear polyketides 0.137 Piperidine alkaloids 0.207 Lipids and lipid-like molecules 0.788 Fatty Acyls 0.733 Fatty amides 0.796 N-acyl amines 0.704 N-acyl amines 0.704 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 400.249 598 9.974 731129722766877307 731117825279547770 6734 +1 C32H38N2O10 [M + H]+ C32H39N2O10+ Polyketides 0.314 Coumarins 0.198 Depsides and depsidones 0.127 Organic acids and derivatives 0.994 Carboxylic acids and derivatives 0.974 Amino acids, peptides, and analogues 0.557 Amino acids and derivatives 0.555 Alpha amino acids and derivatives 0.513 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenols; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Methyl esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 611.260 599 9.976 731129633650499506 731117825321490814 6735 +1 C26H37NO8 [M + H]+ C26H38NO8+ Polyketides 0.642 Linear polyketides 0.785 Open-chain polyketides 0.498 Benzenoids 0.898 Phenol ethers 0.838 Anisoles 0.783 Anisoles 0.783 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 492.260 599 9.979 731129762851841014 731117825359239554 6736 +1 C27H29NO10 [M + H]+ C27H30NO10+ Polyketides 0.451 Aromatic polyketides 0.237 Depsides and depsidones 0.303 Lignans, neolignans and related compounds 0.422 Aryltetralin lignans 0.570 Aryltetralin lignans 0.570 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryltetralin lignans; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 528.187 599 9.981 731129684934254891 731117825396988294 6737 +1 C16H19NO4 [M + H]+ C16H20NO4+ Shikimates and Phenylpropanoids 0.684 Coumarins 0.261 Piperidine alkaloids 0.251 Benzenoids 0.996 Phenol ethers 0.925 Anisoles 0.876 Anisoles 0.876 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 290.139 599 9.981 731129675262189783 731117825438931338 6738 +1 C32H38N2O10 [M + Na]+ C32H38N2NaO10+ Alkaloids 0.422 Tyrosine alkaloids 0.529 Isoquinoline alkaloids 0.192 Benzenoids 0.997 Benzene and substituted derivatives 0.809 Benzoic acids and derivatives 0.515 Benzoic acids and derivatives 0.515 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 633.242 599 9.982 731129688126120257 731117825476680078 6739 +1 C20H27NO3 [M + H]+ C20H28NO3+ Amino acids and Peptides 0.128 Phenylpropanoids (C6-C3) 0.350 Cinnamic acid amides 0.287 Benzenoids 0.989 Phenol ethers 0.860 Anisoles 0.728 Anisoles 0.728 Organic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 330.207 599 9.983 731129737543410387 731117825514428818 6740 +1 C22H21NO4 [M + H]+ C22H22NO4+ Shikimates and Phenylpropanoids 0.529 Tyrosine alkaloids 0.118 Cinnamic acid amides 0.080 Benzenoids 0.999 Phenol ethers 0.682 Phenol ethers 0.682 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 364.155 599 9.985 731129746024293162 731117825556371862 6741 +1 C24H30O8 [M + Na]+ C24H30NaO8+ Polyketides 0.633 Lignans 0.575 Depsides and depsidones 0.489 Benzenoids 0.999 Phenol ethers 0.973 Anisoles 0.965 Anisoles 0.965 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 469.184 599 9.985 731129776164562063 731117825594120602 6742 +1 C34H38N2O10 [M + Na]+ C34H38N2NaO10+ Alkaloids 0.747 Tyrosine alkaloids 0.789 Isoquinoline alkaloids 0.377 Organoheterocyclic compounds 0.884 Tetrahydroisoquinolines 0.501 Tetrahydroisoquinolines 0.501 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydroisoquinolines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 657.243 599 9.985 731129693255754114 731117825631869342 6743 +1 C36H45N3O10 [M + H]+ C36H46N3O10+ Amino acids and Peptides 0.498 Macrolides 0.366 Antimycins 0.114 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.994 Amino acids, peptides, and analogues 0.567 Amino acids and derivatives 0.570 Amino acids and derivatives 0.570 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Dihydropyridinecarboxylic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Vinylogous amides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 680.318 599 9.986 731129661878165527 731117825669618082 6744 +1 C21H27NO4 [M + H]+ C21H28NO4+ Alkaloids 0.999 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 358.202 599 9.987 731129751258784596 731117825753504170 6746 +1 C14H14N2O4 [M + H]+ C14H15N2O4+ Amino acids and Peptides 0.184 Small peptides 0.022 Cinnamic acid amides 0.013 Organoheterocyclic compounds 0.997 Furans 0.994 Furans 0.994 Organic compounds; Organoheterocyclic compounds; Furans; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 275.103 599 9.987 731129762373690336 731117825795447214 6747 +1 C24H30O8 [M + H3N + H]+ C24H34NO8+ Shikimates and Phenylpropanoids 0.998 Lignans 0.998 Furofuranoid lignans 0.636 Lignans, neolignans and related compounds 0.884 Furanoid lignans 0.974 Tetrahydrofuran lignans 0.519 Tetrahydrofuran lignans 0.519 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Furofurans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 464.229 599 9.987 731129822754891591 731117825837390258 6748 +1 C34H38N2O10 [M + H]+ C34H39N2O10+ Shikimates and Phenylpropanoids 0.206 Tyrosine alkaloids 0.194 Isoquinoline alkaloids 0.170 Benzenoids 0.995 Phenol ethers 0.973 Anisoles 0.968 Anisoles 0.968 Organic compounds; Organoheterocyclic compounds; Furans; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 635.261 599 9.987 731129824432613220 731117825883527606 6749 +1 C29H31NO9 [M + H]+ C29H32NO9+ Polyketides 0.087 Flavonoids 0.075 Chalcones 0.004 Phenylpropanoids and polyketides 0.858 Aurone flavonoids 0.984 Aurone flavonoids 0.984 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ketones; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzofurans; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Aurone flavonoids; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Benzene and substituted derivatives; Phenol ethers; N-acyl-alpha amino acids; Pyrrolidine carboxylic acids; Benzenoids; N-acylpyrrolidines; Aryl ketones; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Coumarans; Proline and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 538.208 599 9.988 731129813338678948 731117825921276346 6750 +1 C24H30O8 [M + H]+ C24H31O8+ Shikimates and Phenylpropanoids 0.998 Lignans 0.998 Furofuranoid lignans 0.732 Lignans, neolignans and related compounds 0.903 Furanoid lignans 0.978 Furofuran lignans 0.851 Furofuran lignans 0.851 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Furofurans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 447.202 599 9.989 731129706702692800 731117825967413694 6751 +2 C20H27NO12 [M + H]+ C20H28NO12+ Amino acids and Peptides 0.450 Tyrosine alkaloids 0.487 Cyanogenic glycosides 0.145 Organic oxygen compounds 0.998 Organooxygen compounds 0.997 Carbohydrates and carbohydrate conjugates 0.757 Glycosyl compounds 0.669 O-glycosyl compounds 0.714 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Organooxygen compounds; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Benzenoids; Amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 474.162 599 9.989 731129663920791599 731117826005162434 6752 +1 C14H17NO2 [M + H]+ C14H18NO2+ Alkaloids 0.878 Lysine alkaloids 0.505 Piperidine alkaloids 0.776 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Ethers 0.845 Alkyl aryl ethers 0.564 Alkyl aryl ethers 0.564 Organic compounds; Organoheterocyclic compounds; Oxazinanes; Ketones; Alkyl aryl ethers; Ethers; Organonitrogen compounds; Organooxygen compounds; Morpholines; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 232.134 599 9.989 731129778299462841 731117826042911174 6753 +5 C15H12N4O [M + Na]+ C15H12N4NaO+ Alkaloids 0.852 Tryptophan alkaloids 0.294 Carboline alkaloids 0.073 Benzenoids 0.923 Benzene and substituted derivatives 0.524 Benzene and substituted derivatives 0.524 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 287.090 599 9.990 731129668341588077 731117826118408654 6755 +1 C29H28O7 [M + Na]+ C29H28NaO7+ Shikimates and Phenylpropanoids 0.751 Isoflavonoids 0.669 Isoflavones 0.425 Phenylpropanoids and polyketides 0.765 Isoflavonoids 0.671 Rotenoids 0.562 Rotenoids 0.562 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Pyranones and derivatives; Rotenoids; Phenol ethers; Benzenoids; Isoflavonoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 511.173 599 9.990 731129711387730436 731117826080659914 6754 +1 C24H31NO4 [M + H]+ C24H32NO4+ Alkaloids 0.311 Lysine alkaloids 0.133 Piperidine alkaloids 0.334 Organoheterocyclic compounds 0.991 Benzodioxoles 0.894 Benzodioxoles 0.894 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 398.233 599 9.990 731129842224851043 731117826156157394 6756 +1 C12H12O3 [M + H]+ C12H13O3+ Shikimates and Phenylpropanoids 0.810 Phenylpropanoids (C6-C3) 0.787 Cinnamic acids and derivatives 0.789 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.530 Alkyl aryl ethers 0.535 Alkyl aryl ethers 0.535 Organic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 205.086 599 9.991 731129782384715022 731117826193906134 6757 +1 C17H23NO5 [M + H]+ C17H24NO5+ Alkaloids 0.663 Coumarins 0.311 Simple coumarins 0.276 Benzenoids 0.996 Phenol ethers 0.974 Anisoles 0.960 Anisoles 0.960 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 322.166 599 9.991 731129825741236123 731117826231654874 6758 +1 C14H16O5 [M + H]+ C14H17O5+ Polyketides 0.556 Cyclic polyketides 0.335 2-pyrone derivatives 0.374 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.454 Alkyl aryl ethers 0.529 Alkyl aryl ethers 0.529 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Pyranones and derivatives; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 265.107 600 9.992 731129696846078366 731117826307152354 6760 +1 C27H22O6 [M + H]+ C27H23O6+ Shikimates and Phenylpropanoids 0.989 Isoflavonoids 0.316 Oligomeric stibenes 0.433 Organoheterocyclic compounds 0.859 Benzopyrans 0.679 1-benzopyrans 0.678 1-benzopyrans 0.678 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Benzopyrans; Alkyl aryl ethers; Phenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Pyranones and derivatives; Benzene and substituted derivatives; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 443.149 600 9.992 731129968603425768 731117826349095398 6761 +1 C12H16O5 [M + C2H3N + H]+ C14H20NO5+ Fatty acids 0.737 Fatty Acids and Conjugates 0.715 Heterocyclic fatty acids 0.710 Phenylpropanoids and polyketides 0.364 Phenylpropanoic acids 0.638 Phenylpropanoic acids 0.638 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Phenylpropanoic acids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 282.134 600 9.992 731129674398163140 731117826424592878 6763 +1 C12H14O4 [M + H]+ C12H15O4+ Polyketides 0.547 Phloroglucinols 0.245 Acyl phloroglucinols 0.175 Benzenoids 0.789 Phenol ethers 0.610 Anisoles 0.619 Anisoles 0.619 Organic compounds; Ketones; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 223.097 600 9.993 731129678877679853 731117826462341618 6764 +1 C12H22FN5O2 [M + Na]+ C12H22FN5NaO2+ Alkaloids 0.118 Histidine alkaloids 0.080 Imidazole alkaloids 0.081 Organic acids and derivatives 0.984 Carboxylic acids and derivatives 0.978 Amino acids, peptides, and analogues 0.915 Amino acids and derivatives 0.914 Carbamate esters 0.860 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrimidines and pyrimidine derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Carbamic acids and derivatives; Organooxygen compounds; Amino acids and derivatives; Aryl fluorides; Carbamate esters; Aminopyrimidines and derivatives; Diazines; Organofluorides; Carbonyl compounds; Amines; Aryl halides; Imidolactams; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 310.165 600 9.994 731129671558619286 731117826504284662 6765 +5 C7H16N6O3S [M + K]+ C7H16KN6O3S+ Alkaloids 0.704 Histidine alkaloids 0.284 Imidazole alkaloids 0.288 Organic acids and derivatives 0.591 Organic sulfuric acids and derivatives 0.535 Organic sulfuric acids and derivatives 0.535 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Organic sulfuric acids and derivatives; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 303.064 600 9.994 731129673420890288 731117826542033402 6766 +1 C29H28O7 [M + H]+ C29H29O7+ Shikimates and Phenylpropanoids 0.982 Isoflavonoids 0.470 Isoflavones 0.457 Phenylpropanoids and polyketides 0.856 Isoflavonoids 0.602 Isoflavonoids 0.602 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Benzenediols; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Isoflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 489.191 600 9.995 731129708745318893 731117826579782142 6767 +1 C12H11O3 [M + H]+ C12H12O3+ Shikimates and Phenylpropanoids 0.755 Coumarins 0.569 Simple coumarins 0.241 Organoheterocyclic compounds 0.799 Benzopyrans 0.583 1-benzopyrans 0.618 1-benzopyrans 0.618 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Carbonyl compounds; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 204.078 600 9.996 731129815066732223 731117826621725186 6768 +1 C24H30Cl2N4O4 [M + K]+ C24H30Cl2KN4O4+ Carbohydrates 0.220 Nucleosides 0.047 Pyrrole alkaloids 0.036 Benzenoids 0.988 Phenol ethers 0.903 Anisoles 0.768 Anisoles 0.768 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Aryl chlorides; Chlorobenzenes; Organochlorides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Dichlorobenzenes; Aryl halides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 547.127 600 9.996 731129993802804469 731117826659473926 6769 +1 C16H27NO3 [M + H]+ C16H28NO3+ Fatty acids 0.982 Fatty amides 0.983 N-acyl amines 0.940 Lipids and lipid-like molecules 0.962 Fatty Acyls 0.964 Fatty amides 0.915 N-acyl amines 0.940 N-acyl amines 0.940 Organic compounds; Lipids and lipid-like molecules; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 282.207 600 9.996 731129673567690936 731117826734971402 6770 +1 C20H21O6 [M + H]+ C20H22O6+ Shikimates and Phenylpropanoids 0.976 Flavonoids 0.678 Flavones 0.566 Phenylpropanoids and polyketides 0.874 Flavonoids 0.613 O-methylated flavonoids 0.639 3'-O-methylated flavonoids 0.556 3'-O-methylated flavonoids 0.556 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavones; Benzene and substituted derivatives; Phenol ethers; Benzenoids; O-methylated flavonoids; 3'-O-methylated flavonoids; 4'-O-methylated flavonoids; 1-benzopyrans; Vinylogous esters; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 358.142 600 9.998 731129679796232445 731117826848217618 6773 +1 C15H18O5 [M + H]+ C15H19O5+ Shikimates and Phenylpropanoids 0.477 Coumarins 0.251 Isocoumarins 0.307 Benzenoids 0.992 Phenol ethers 0.937 Anisoles 0.920 Anisoles 0.920 Organic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 279.123 600 9.998 731129711664554511 731117826894354966 6775 +1 C14H14O3 [M + H]+ C14H15O3+ Shikimates and Phenylpropanoids 0.389 Naphthalenes 0.394 Pyranocoumarins 0.464 Organoheterocyclic compounds 0.738 Benzopyrans 0.565 1-benzopyrans 0.586 1-benzopyrans 0.586 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 231.102 600 9.999 731133125345691144 731117826932103706 6776 +1 C24H30O8 [M - H2O + H]+ C24H29O7+ Shikimates and Phenylpropanoids 0.997 Lignans 0.999 Furofuranoid lignans 0.769 Lignans, neolignans and related compounds 0.904 Furanoid lignans 0.976 Furofuran lignans 0.862 Furofuran lignans 0.862 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Furofurans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 429.191 600 9.999 731129682040185108 731117826974046750 6777 +1 C26H27NO9 [M + H]+ C26H28NO9+ Polyketides 0.590 Chromanes 0.192 Arylnaphthalene and aryltetralin lignans 0.116 Organic acids and derivatives 0.992 Carboxylic acids and derivatives 0.968 Amino acids, peptides, and analogues 0.729 Amino acids and derivatives 0.729 Alpha amino acids and derivatives 0.666 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 498.177 600 9.999 731133159713818251 731117827011795490 6778 +2 C20H26F3N5O [M + Na]+ C20H26F3N5NaO+ Alkaloids 0.892 Pseudoalkaloids (transamidation) 0.028 Tropane alkaloids 0.020 Benzenoids 0.989 Benzene and substituted derivatives 0.943 Halobenzenes 0.882 Fluorobenzenes 0.891 Fluorobenzenes 0.891 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Triazoles; Alcohols and polyols; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Alkyl fluorides; Aryl fluorides; Fluorobenzenes; Organofluorides; Tertiary alcohols; Benzene and substituted derivatives; Benzenoids; Amines; Aryl halides; Alkyl halides; Aromatic alcohols; Aralkylamines; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 432.200 600 9.999 731129686033162550 731117827049544230 6779 +1 C23H26O6 [M + H]+ C23H27O6+ Shikimates and Phenylpropanoids 1.000 Lignans 1.000 Dibenzocyclooctadienes lignans 0.814 Lignans, neolignans and related compounds 0.952 Dibenzocyclooctadiene lignans 0.597 Dibenzocyclooctadiene lignans 0.597 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Dibenzocyclooctadiene lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 399.181 600 10.000 731129708531409378 731117827087292970 6780 +1 C15H16O4 [M + H]+ C15H17O4+ Shikimates and Phenylpropanoids 0.652 Naphthalenes 0.486 Naphthoquinones 0.285 Benzenoids 0.998 Naphthalenes 0.500 Naphthalenes 0.500 Organic compounds; Naphthalenes; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 261.112 600 10.000 731129717171675728 731117827246676526 6781 +1 C24H26O6 [M + H]+ C24H27O6+ Shikimates and Phenylpropanoids 0.998 Isoflavonoids 0.903 Rotenoids 0.558 Phenylpropanoids and polyketides 0.852 Isoflavonoids 0.884 Rotenoids 0.514 Rotenoids 0.514 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Rotenoids; Phenol ethers; Benzenoids; Isoflavonoids; 1-benzopyrans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 411.181 600 10.000 731129689938059618 731117827288619570 6782 +1 C14H16O4 [M + H]+ C14H17O4+ Shikimates and Phenylpropanoids 0.403 Naphthalenes 0.337 Naphthoquinones 0.184 Benzenoids 0.995 Phenol ethers 0.935 Anisoles 0.929 Anisoles 0.929 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 249.112 600 10.000 731129694371438989 731117827326368310 6783 +1 C15H19NO2 [M + H]+ C15H20NO2+ Alkaloids 0.989 Lysine alkaloids 0.880 Piperidine alkaloids 0.906 Benzenoids 0.999 Phenol ethers 0.989 Anisoles 0.976 Anisoles 0.976 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 246.149 600 10.001 731129746401780533 731117827406060094 6785 +1 C33H36N2O7 [M + H]+ C33H37N2O7+ Shikimates and Phenylpropanoids 0.462 Coumarins 0.156 Simple coumarins 0.156 Organic acids and derivatives 0.967 Carboxylic acids and derivatives 0.935 Amino acids, peptides, and analogues 0.816 Amino acids and derivatives 0.817 Amino acids and derivatives 0.817 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Pyranones and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; 1-benzopyrans; Aralkylamines; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 573.261 600 10.002 731129787275273619 731117827443808834 6786 +1 C33H38N2O7 [M + H]+ C33H39N2O7+ Shikimates and Phenylpropanoids 0.281 Tyrosine alkaloids 0.490 Isoquinoline alkaloids 0.085 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.884 Alkyl aryl ethers 0.694 Alkyl aryl ethers 0.694 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Phenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 575.276 600 10.002 731129732610908850 731117827485751878 6787 +5 C34H45NO12 [M + K]+ C34H45KNO12+ Alkaloids 0.653 Pseudoalkaloids (transamidation) 0.825 Steroidal alkaloids 0.568 Organic acids and derivatives 0.878 Carboxylic acids and derivatives 0.860 Amino acids, peptides, and analogues 0.590 Amino acids and derivatives 0.589 Amino acids and derivatives 0.589 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Ketones; Alcohols and polyols; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Cyclic alcohols and derivatives; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; 1,2-aminoalcohols; Trialkylamines; Polyols; Amines; Tertiary amines; Alkanolamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 698.259 600 10.003 731133164088477381 731117827523500618 6788 +1 C15H17NO3 [M + Na]+ C15H17NNaO3+ Alkaloids 0.941 Pseudoalkaloids (transamidation) 0.191 Simple indole alkaloids 0.131 Benzenoids 0.820 Benzenoids 0.820 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 282.111 600 10.004 731129747823649600 731117827561249358 6789 +1 C26H32N2O5 [M + H]+ C26H33N2O5+ Alkaloids 0.779 Lysine alkaloids 0.421 Piperidine alkaloids 0.520 Organoheterocyclic compounds 0.999 Benzopyrans 0.517 1-benzopyrans 0.550 1-benzopyrans 0.550 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; 1-benzopyrans; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 453.239 600 10.005 731129707713520086 731117827598998098 6790 +1 C16H17NO3 [M + H]+ C16H18NO3+ Alkaloids 0.830 Lysine alkaloids 0.611 Piperidine alkaloids 0.641 Organoheterocyclic compounds 1.000 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 272.129 600 10.005 731129701912797609 731117827636746838 6791 +2 C17H21N5O8 [M + H]+ C17H22N5O8+ Carbohydrates 0.992 Nucleosides 0.967 Purine nucleosides 0.876 Nucleosides, nucleotides, and analogues 0.871 Purine nucleosides 0.648 Purine nucleosides 0.648 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrimidines and pyrimidine derivatives; Imidazoles; Alcohols and polyols; Purines and purine derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Nucleosides, nucleotides, and analogues; Pyrimidones; Organooxygen compounds; Azoles; Purine nucleosides; Aminopyrimidines and derivatives; Diazines; Pentoses; Monosaccharides; Secondary alcohols; Imidazopyrimidines; Glycosyl compounds; Glycosylamines; Benzene and substituted derivatives; Substituted imidazoles; N-substituted imidazoles; Benzenoids; Amines; 6-aminopurines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 424.146 600 10.006 731129704471323060 731117827674495578 6792 +5 C24H25ClN6O7 [M + H]+ C24H26ClN6O7+ Amino acids and Peptides 0.143 Oligopeptides 0.187 Purine alkaloids 0.066 Organic nitrogen compounds 1.000 Organonitrogen compounds 0.999 Amines 0.790 Tertiary amines 0.548 Dialkylarylamines 0.585 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Ethers; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Aryl chlorides; Chlorobenzenes; Organic nitro compounds; Dialkyl ethers; Organic oxoazanium compounds; Organochlorides; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Tertiary alkylarylamines; Aryl halides; Allyl-type 1,3-dipolar organic compounds; Dialkylarylamines; Organic oxides; C-nitro compounds; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Nitroaromatic compounds; Organic nitrogen compounds; Chemical entities 545.156 600 10.006 731129743641928444 731117827716438622 6793 +1 C32H34N2O6 [M + H]+ C32H35N2O6+ Alkaloids 0.360 Flavonoids 0.040 Piperidine alkaloids 0.081 Organoheterocyclic compounds 0.947 Benzodioxoles 0.845 Benzodioxoles 0.845 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 543.250 600 10.008 731129717918261860 731117827754187362 6794 +1 C13H11NO2 [M + H]+ C13H12NO2+ Alkaloids 0.640 Anthranilic acid alkaloids 0.543 Pyridine alkaloids 0.198 Benzenoids 0.994 Benzene and substituted derivatives 0.782 Benzene and substituted derivatives 0.782 Organic compounds; Organoheterocyclic compounds; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 214.087 601 10.009 731129816014644949 731117827791936102 6795 +4 C19H15FN2O4 [M + K]+ C19H15FKN2O4+ Alkaloids 0.879 Tryptophan alkaloids 0.824 Carbazole alkaloids 0.039 Organoheterocyclic compounds 0.955 Indoles and derivatives 0.561 Indoles and derivatives 0.561 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Organofluorides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 393.066 601 10.010 731129855554349250 731117827833879146 6796 +1 C20H20O5 [M + H]+ C20H21O5+ Shikimates and Phenylpropanoids 0.999 Lignans 0.996 Furanoid lignans 0.808 Lignans, neolignans and related compounds 0.840 Furanoid lignans 0.523 Furanoid lignans 0.523 Organic compounds; Organoheterocyclic compounds; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Acetals; Benzenoids; Furanoid lignans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 341.139 601 10.011 731129737476301513 731117827955513974 6799 +1 C18H16O4 [M + H]+ C18H17O4+ Shikimates and Phenylpropanoids 1.000 Coumarins 0.983 Simple coumarins 0.979 Phenylpropanoids and polyketides 0.993 Isoflavonoids 0.797 Isoflav-3-enes 0.555 Isoflav-3-enones 0.562 Isoflav-3-enones 0.562 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Benzopyrans; Alkyl aryl ethers; Phenols; Coumarins and derivatives; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Pyranones and derivatives; Benzene and substituted derivatives; Benzenoids; Isoflavonoids; Isoflav-3-enes; Isoflav-3-enones; Hydroxycoumarins; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Hydroxyisoflavonoids; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 297.113 601 10.011 731129762679874539 731117827993262714 6800 +1 C15H17NO3 [M + H]+ C15H18NO3+ Alkaloids 0.726 Ornithine alkaloids 0.632 Tropane alkaloids 0.539 Benzenoids 0.987 Benzene and substituted derivatives 0.937 Benzene and substituted derivatives 0.937 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 260.128 601 10.012 731129739049165535 731117828035205758 6801 +1 C22H24O7 [M + Na]+ C22H24NaO7+ Terpenoids 0.686 Diterpenoids 0.301 Depsides and depsidones 0.083 Benzenoids 0.627 Benzenoids 0.627 Organic compounds; Lipids and lipid-like molecules; Ketones; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 423.142 601 10.013 731129713258390059 731117828114897542 6803 +1 C22H24O7 [M + H3N + H]+ C22H28NO7+ Shikimates and Phenylpropanoids 0.999 Lignans 0.998 Dibenzylbutyrolactone lignans 0.972 Lignans, neolignans and related compounds 0.975 Furanoid lignans 0.972 Tetrahydrofuran lignans 0.861 9,9'-epoxylignans 0.963 Dibenzylbutyrolactone lignans 0.968 Organic compounds; Organoheterocyclic compounds; Lactones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Benzodioxoles; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Gamma butyrolactones; Lignans, neolignans and related compounds; Lignan lactones; Tetrahydrofuran lignans; Dibenzylbutyrolactone lignans; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 9,9'-epoxylignans; Furanoid lignans; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 418.187 601 10.013 731129778416903365 731117828072954498 6802 +1 C20H23NO4 [M + H]+ C20H24NO4+ Alkaloids 0.757 Tyrosine alkaloids 0.921 Isoquinoline alkaloids 0.311 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.809 Alkyl aryl ethers 0.778 Alkyl aryl ethers 0.778 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 342.170 601 10.013 731129727426749062 731117828148451978 6804 +1 C13H14O3 [M + H]+ C13H15O3+ Polyketides 0.304 Naphthalenes 0.298 Naphthalenes and derivatives 0.159 Benzenoids 0.999 Phenol ethers 0.967 Anisoles 0.966 Anisoles 0.966 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 219.102 601 10.015 731129817843361535 731117828190395022 6805 +2 C25H27N5O3 [M + H]+ C25H28N5O3+ Alkaloids 0.719 Tyrosine alkaloids 0.022 Isoquinoline alkaloids 0.020 Organoheterocyclic compounds 1.000 Benzodioxoles 0.942 Benzodioxoles 0.942 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Piperazines; Ethers; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Azoles; Acetals; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Diazinanes; Benzenoids; Amines; Tertiary amines; Tertiary alkylarylamines; N-alkylpiperazines; Aralkylamines; Dialkylarylamines; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 446.218 601 10.016 731129710498537977 731117828228143762 6806 +1 C29H30N2O5 [M + H]+ C29H31N2O5+ Amino acids and Peptides 0.594 Phenylpropanoids (C6-C3) 0.199 Cinnamic acid amides 0.154 Phenylpropanoids and polyketides 0.983 Cinnamic acids and derivatives 0.966 Cinnamic acids and derivatives 0.966 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 487.223 601 10.019 731129714147582528 731117828265892502 6807 +1 C24H42N2O2 [M + H]+ C24H43N2O2+ Fatty acids 0.845 Fatty amides 0.800 N-acyl amines 0.421 Lipids and lipid-like molecules 0.827 Fatty Acyls 0.728 Fatty amides 0.751 N-acyl amines 0.659 N-acyl amines 0.659 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 391.333 601 10.021 731129713967227445 731117828303641242 6808 +1 C16H23NO3 [M + H]+ C16H24NO3+ Amino acids and Peptides 0.374 Linear polyketides 0.355 3-acyl tetramic acids 0.139 Organoheterocyclic compounds 0.797 Lactams 0.617 Lactams 0.617 Organic compounds; Organoheterocyclic compounds; Lactams; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 278.176 601 10.023 731129753951527806 731117828345584286 6809 +1 C17H21NO3S [M + H]+ C17H22NO3S+ Alkaloids 0.980 Lysine alkaloids 0.991 Piperidine alkaloids 0.995 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 320.132 602 10.031 731129733160362686 731117828425276070 6811 +1 C20H37NO3 [M + H]+ C20H38NO3+ Fatty acids 1.000 Fatty amides 0.994 N-acyl ethanolamines (endocannabinoids) 0.953 Lipids and lipid-like molecules 0.979 Fatty Acyls 0.977 Fatty amides 0.960 N-acyl amines 0.942 N-acyl amines 0.942 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acylethanolamines; Secondary carboxylic acid amides; Carbonyl compounds; 1,2-aminoalcohols; Alkanolamines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 340.285 602 10.031 731129754391929737 731117828467219114 6812 +1 C23H29NO2 [M + H]+ C23H30NO2+ Alkaloids 0.973 Nicotinic acid alkaloids 0.580 Pyridine alkaloids 0.579 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Ethers 0.593 Alkyl aryl ethers 0.667 Alkyl aryl ethers 0.667 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Alkyl aryl ethers; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 352.228 602 10.034 731129739749614314 731117828504967854 6813 +1 C29H32N2O5 [M + H]+ C29H33N2O5+ Alkaloids 0.402 Tyrosine alkaloids 0.109 Cinnamic acid amides 0.080 Organic acids and derivatives 0.974 Carboxylic acids and derivatives 0.959 Amino acids, peptides, and analogues 0.543 Amino acids and derivatives 0.544 Amino acids and derivatives 0.544 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Styrenes; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 489.239 602 10.034 731129727724544657 731117828546910898 6814 +1 C14H16O3 [M + H]+ C14H17O3+ Shikimates and Phenylpropanoids 0.460 Naphthalenes 0.208 Naphthoquinones 0.115 Benzenoids 0.995 Phenol ethers 0.931 Anisoles 0.929 Anisoles 0.929 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 233.118 602 10.036 731129719004586608 731117828584659638 6815 +1 C28H29NO7 [M + H]+ C28H30NO7+ Polyketides 0.258 Tyrosine alkaloids 0.409 Cinnamic acid amides 0.386 Benzenoids 0.999 Benzene and substituted derivatives 0.983 Benzoic acids and derivatives 0.603 Benzoic acids and derivatives 0.603 Organic compounds; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 492.203 602 10.038 731129750617056073 731117828622408378 6816 +1 C29H42N2O4 [M + H]+ C29H43N2O4+ Alkaloids 0.993 Lysine alkaloids 0.993 Piperidine alkaloids 0.999 Organoheterocyclic compounds 1.000 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 483.322 602 10.039 731129728953475740 731117828660157118 6817 +1 C24H35NO6 [M + H]+ C24H36NO6+ Alkaloids 0.664 Tyrosine alkaloids 0.388 Open-chain polyketides 0.180 Benzenoids 0.527 Benzene and substituted derivatives 0.508 Benzene and substituted derivatives 0.508 Organic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 434.254 602 10.042 731129760192652213 731117828702100162 6818 +2 C16H12ClN3O4 [M + H]+ C16H13ClN3O4+ Alkaloids 0.812 Anthranilic acid alkaloids 0.381 Quinazoline alkaloids 0.099 Organohalogen compounds 1.000 Aryl halides 0.993 Aryl chlorides 0.994 Aryl chlorides 0.994 Organic compounds; Organoheterocyclic compounds; Ethers; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Aryl chlorides; Organochlorides; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 346.059 603 10.042 731129753049752435 731117828739848902 6819 +1 C17H19NO5 [M + H]+ C17H20NO5+ Alkaloids 0.531 Phenylpropanoids (C6-C3) 0.907 Cinnamic acid amides 0.749 Phenylpropanoids and polyketides 0.970 Cinnamic acids and derivatives 0.952 Cinnamic acids and derivatives 0.952 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid imides; N-substituted carboxylic acid imides; Carbonyl compounds; Hydropyridines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dicarboximides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 318.134 603 10.042 731129729913971367 731117828777597642 6820 +1 C22H30O7 [M + C2H3N + H]+ C24H34NO7+ Shikimates and Phenylpropanoids 0.960 Lignans 0.992 Furanoid lignans 0.713 Lignans, neolignans and related compounds 0.880 Furanoid lignans 0.593 Furanoid lignans 0.593 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 448.234 603 10.043 731129852345706653 731117828819540686 6821 +1 C22H28O6 [M + H3N + H]+ C22H32NO6+ Shikimates and Phenylpropanoids 0.964 Lignans 0.977 Furanoid lignans 0.567 Lignans, neolignans and related compounds 0.747 Lignans, neolignans and related compounds 0.747 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 406.223 603 10.044 731129745126712077 731117828861483730 6822 +1 C12H12O4 [M + H]+ C12H13O4+ Shikimates and Phenylpropanoids 0.874 Coumarins 0.497 Simple coumarins 0.199 Benzenoids 0.994 Phenol ethers 0.945 Anisoles 0.935 Anisoles 0.935 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 221.081 603 10.045 731129752768734053 731117828936981210 6824 +2 C17H14Cl2N4O [M + H]+ C17H15Cl2N4O+ Alkaloids 0.686 Tryptophan alkaloids 0.151 Carboline alkaloids 0.118 Benzenoids 0.991 Benzene and substituted derivatives 0.879 Halobenzenes 0.699 Chlorobenzenes 0.662 Chlorobenzenes 0.662 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Pyrazoles; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Aryl chlorides; Carboxylic acid derivatives; Chlorobenzenes; Organochlorides; Secondary carboxylic acid amides; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 361.061 603 10.045 731129755046241172 731117828974729950 6825 +1 C14H13NO [M + H]+ C14H14NO+ Shikimates and Phenylpropanoids 0.729 Phenylpropanoids (C6-C3) 0.743 Cinnamic acid amides 0.627 Phenylpropanoids and polyketides 0.901 Cinnamic acids and derivatives 0.699 Cinnamic acids and derivatives 0.699 Organic compounds; Organoheterocyclic compounds; Styrenes; Phenylpropanoids and polyketides; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Cinnamic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 212.107 603 10.045 731129763929777155 731117829012478690 6826 +1 C12H20N2O2 [M + Na]+ C12H20N2NaO2+ Alkaloids 0.849 Lysine alkaloids 0.557 Piperidine alkaloids 0.165 Organic acids and derivatives 0.842 Carboxylic acids and derivatives 0.857 Amino acids, peptides, and analogues 0.548 Amino acids and derivatives 0.548 Amino acids and derivatives 0.548 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 247.142 603 10.045 731129857504700613 731117829054421734 6827 +1 C22H26O7 [M - H2O + H]+ C22H25O6+ Shikimates and Phenylpropanoids 0.995 Lignans 0.999 Furanoid lignans 0.843 Lignans, neolignans and related compounds 0.896 Furanoid lignans 0.770 Furanoid lignans 0.770 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Acetals; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 385.165 603 10.047 731129786251863405 731117829171862254 6830 +1 C21H24O7 [M + H]+ C21H25O7+ Polyketides 0.851 Aromatic polyketides 0.414 Depsides and depsidones 0.413 Benzenoids 0.970 Phenol ethers 0.671 Anisoles 0.615 Anisoles 0.615 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Cresols; Ortho cresols; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 389.160 603 10.047 731129792698508796 731117829289302778 6833 +1 C22H24O7 [M + H]+ C22H25O7+ Shikimates and Phenylpropanoids 0.998 Lignans 0.999 Dibenzylbutyrolactone lignans 0.618 Lignans, neolignans and related compounds 0.965 Furanoid lignans 0.951 Tetrahydrofuran lignans 0.473 9,9'-epoxylignans 0.671 Dibenzylbutyrolactone lignans 0.693 Organic compounds; Organoheterocyclic compounds; Lactones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Benzodioxoles; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Gamma butyrolactones; Lignans, neolignans and related compounds; Lignan lactones; Dibenzylbutyrolactone lignans; Acetals; Furofurans; Carbonyl compounds; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 9,9'-epoxylignans; Furanoid lignans; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 401.160 603 10.047 731129797295466008 731117829406743298 6835 +1 C22H28O6 [M - H2O + H]+ C22H27O5+ Shikimates and Phenylpropanoids 1.000 Lignans 0.996 Dibenzocyclooctadienes lignans 0.995 Phenylpropanoids and polyketides 0.861 Tannins 0.948 Hydrolyzable tannins 0.967 Hydrolyzable tannins 0.967 Organic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Tannins; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Lignans, neolignans and related compounds; Dibenzocyclooctadiene lignans; Hydrolyzable tannins; Phenol ethers; Benzenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 371.185 603 10.047 731129800990647878 731117829327051518 6834 +1 C13H29N [M + H]+ C13H30N+ Alkaloids 0.861 Pseudoalkaloids (transamidation) 0.129 Acetate-derived alkaloids 0.203 Organic nitrogen compounds 1.000 Organonitrogen compounds 1.000 Amines 0.996 Primary amines 0.980 Monoalkylamines 0.967 Organic compounds; Organonitrogen compounds; Monoalkylamines; Amines; Primary amines; Hydrocarbon derivatives; Organopnictogen compounds; Organic nitrogen compounds; Chemical entities 200.238 603 10.048 731129752902951792 731117829452880646 6837 +1 C15H17NO2 [M + H]+ C15H18NO2+ Alkaloids 0.745 Lysine alkaloids 0.804 Piperidine alkaloids 0.928 Phenylpropanoids and polyketides 0.602 Cinnamic acids and derivatives 0.600 Cinnamic acids and derivatives 0.600 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 244.133 603 10.048 731129760578528192 731117829536766734 6839 +1 C11H12O4 [M + H]+ C11H13O4+ Shikimates and Phenylpropanoids 0.761 Phenylpropanoids (C6-C3) 0.517 Cinnamic acids and derivatives 0.363 Benzenoids 0.979 Phenol ethers 0.880 Anisoles 0.878 Anisoles 0.878 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 209.081 603 10.048 731129765259371544 731117829578709778 6840 +1 C20H22O5 [M + H]+ C20H23O5+ Shikimates and Phenylpropanoids 0.980 Lignans 0.559 Furanoid lignans 0.271 Benzenoids 0.996 Phenol ethers 0.792 Anisoles 0.835 Anisoles 0.835 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 343.154 603 10.049 731129761409000391 731117829654207258 6842 +2 C11H15BN4O2 [M + H]+ C11H16BN4O2+ Alkaloids 0.254 Small peptides 0.155 Pinane monoterpenoids 0.043 Benzenoids 0.490 Phenol ethers 0.587 Phenol ethers 0.587 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Boronic acids; Azoles; Organometallic compounds; Boronic acid derivatives; Organometalloid compounds; Phenol ethers; Amines; Organoboron compounds; Organic salts; Organic oxides; Organic metalloid salts; Organic metal salts; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Alkylboranes; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 246.140 603 10.049 731129864882481427 731117829691955998 6843 +1 C13H12O3 [M + H]+ C13H13O3+ Shikimates and Phenylpropanoids 0.907 Lignans 0.486 Arylnaphthalene and aryltetralin lignans 0.079 Benzenoids 0.999 Naphthalenes 0.715 Naphthalenes 0.715 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 217.086 603 10.049 731129757965476766 731117829729704738 6844 +1 C17H16O4 [M + H]+ C17H17O4+ Shikimates and Phenylpropanoids 0.573 Naphthalenes 0.508 Naphthoquinones 0.282 Benzenoids 0.999 Phenanthrenes and derivatives 0.590 Phenanthrenes and derivatives 0.590 Organic compounds; Naphthalenes; Phenanthrenes and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 285.113 603 10.049 731129761933288405 731117829767453478 6845 +1 C23H27ClO8 [M + K]+ C23H27ClKO8+ Polyketides 0.580 Macrolides 0.323 Zearalenones 0.126 Benzenoids 0.882 Benzene and substituted derivatives 0.756 Halobenzenes 0.637 Chlorobenzenes 0.658 Chlorobenzenes 0.658 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Aryl chlorides; Carboxylic acid derivatives; Chlorobenzenes; Carboxylic acid esters; Organochlorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 505.101 603 10.049 731129767515907107 731117829809396522 6846 +1 C15H17NO2 [M + Na]+ C15H17NNaO2+ Alkaloids 0.358 Phenylpropanoids (C6-C3) 0.271 Cinnamic acid amides 0.595 Organic acids and derivatives 0.986 Carboxylic acids and derivatives 0.957 Carboxylic acid derivatives 0.947 Carboxylic acid amides 0.890 Secondary carboxylic acid amides 0.877 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 266.115 603 10.049 731129776638518436 731117829847145262 6847 +1 C22H26O7 [M + Na]+ C22H26NaO7+ Polyketides 0.883 Aromatic polyketides 0.414 Depsides and depsidones 0.772 Benzenoids 0.997 Phenols 0.791 Methoxyphenols 0.517 Methoxyphenols 0.517 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 425.158 603 10.050 731129770158318649 731117829935225654 6849 +1 C11H14O4 [M + H]+ C11H15O4+ Polyketides 0.710 Phloroglucinols 0.621 Acyl phloroglucinols 0.501 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbonyl compounds 0.824 Ketones 0.704 Alkyl-phenylketones 0.519 Organic compounds; Ketones; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Alkyl-phenylketones; Organic oxygen compounds; Phenoxy compounds; Chemical entities 211.097 603 10.050 731129781290001656 731117829893282610 6848 +1 C22H26O7 [M + H]+ C22H27O7+ Shikimates and Phenylpropanoids 0.995 Lignans 0.996 Furanoid lignans 0.815 Lignans, neolignans and related compounds 0.769 Lignans, neolignans and related compounds 0.769 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Acetals; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 403.176 603 10.050 731129777729037486 731117829977168698 6850 +1 C22H26O7 [M + H3N + H]+ C22H30NO7+ Shikimates and Phenylpropanoids 0.993 Lignans 0.996 Furanoid lignans 0.837 Lignans, neolignans and related compounds 0.762 Furanoid lignans 0.546 Furanoid lignans 0.546 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 420.202 603 10.050 731129780371449055 731117830056860478 6851 +1 C30H50N2O3 [M + H]+ C30H51N2O3+ Fatty acids 0.828 Fatty amides 0.345 N-acyl amines 0.032 Lipids and lipid-like molecules 0.790 Fatty Acyls 0.772 Fatty amides 0.825 N-acyl amines 0.724 N-acyl amines 0.724 Organic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 487.390 603 10.052 731129770867156086 731117830094609218 6853 +1 C24H29NO6 [M + H]+ C24H30NO6+ Alkaloids 0.604 Tyrosine alkaloids 0.181 Simple coumarins 0.084 Organic acids and derivatives 0.980 Carboxylic acids and derivatives 0.950 Amino acids, peptides, and analogues 0.591 Amino acids and derivatives 0.593 Amino acids and derivatives 0.593 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyridines and derivatives; Ketones; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Vinylogous amides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 428.207 603 10.053 731129798851552814 731117830132357958 6854 +1 C31H45NO9 [M + Na]+ C31H45NNaO9+ Alkaloids 0.658 Pseudoalkaloids (transamidation) 0.598 Open-chain polyketides 0.197 Organic acids and derivatives 0.902 Carboxylic acids and derivatives 0.873 Amino acids, peptides, and analogues 0.519 Amino acids and derivatives 0.516 Amino acids and derivatives 0.516 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; 1,2-aminoalcohols; Trialkylamines; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 598.297 603 10.053 731129782959334703 731117830170106698 6855 +1 C26H33N5O5 [M + Na]+ C26H33N5NaO5+ Alkaloids 0.381 Oligopeptides 0.096 Quinazoline alkaloids 0.023 Organic acids and derivatives 0.972 Carboxylic acids and derivatives 0.922 Amino acids, peptides, and analogues 0.674 Amino acids and derivatives 0.667 Amino acids and derivatives 0.667 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 518.237 603 10.054 731129791985477095 731117830207855438 6856 +3 C29H34N6O4 [M + Na]+ C29H34N6NaO4+ Amino acids and Peptides 0.678 Oligopeptides 0.238 Other indole diketopiperazine alkaloids 0.106 Organic acids and derivatives 0.950 Carboxylic acids and derivatives 0.902 Amino acids, peptides, and analogues 0.774 Amino acids and derivatives 0.766 Alpha amino acids and derivatives 0.538 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Lactams; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 553.256 603 10.055 731129779268347093 731117830245604178 6857 +1 C23H22FN5O2 [M + H]+ C23H23FN5O2+ Alkaloids 0.601 Tryptophan alkaloids 0.054 Benzodiazepine alkaloids 0.042 Organic oxygen compounds 0.999 Organooxygen compounds 0.996 Ethers 0.500 Alkyl aryl ethers 0.524 Alkyl aryl ethers 0.524 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Organofluorides; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 420.181 603 10.056 731129784871937359 731117830283352918 6858 +1 C19H28N2O3 [M + H]+ C19H29N2O3+ Alkaloids 0.962 Lysine alkaloids 0.830 Piperidine alkaloids 0.760 Organic acids and derivatives 0.990 Carboxylic acids and derivatives 0.987 Amino acids, peptides, and analogues 0.816 Amino acids and derivatives 0.815 Amino acids and derivatives 0.815 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 333.218 603 10.056 731129768153441326 731117830321101658 6859 +1 C30H32N2O6 [M + Na]+ C30H32N2NaO6+ Amino acids and Peptides 0.522 Tyrosine alkaloids 0.043 Chalcones 0.014 Benzenoids 0.999 Phenol ethers 0.921 Anisoles 0.802 Anisoles 0.802 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 539.216 603 10.057 731129868686715166 731117830358850398 6860 +1 C34H38N2O10 [M + Na]+ C34H38N2NaO10+ Amino acids and Peptides 0.609 Cyclic polyketides 0.043 Isoindole alkaloids 0.063 Benzenoids 0.984 Phenol ethers 0.779 Anisoles 0.708 Anisoles 0.708 Organic compounds; Organoheterocyclic compounds; Pyrroles; Ketones; Alkyl aryl ethers; Enols; Anisoles; Lactams; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Pyrrolidones; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Pyrrolidine-2-ones; Pyrrolidine-3-ones; Vinylogous acids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 657.242 604 10.059 731129802961970803 731117830396599138 6861 +1 C30H32N2O6 [M + H]+ C30H33N2O6+ Alkaloids 0.465 Tyrosine alkaloids 0.603 Isoquinoline alkaloids 0.268 Benzenoids 0.998 Phenol ethers 0.858 Anisoles 0.803 Anisoles 0.803 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 517.234 604 10.059 731129827477677993 731117830472096618 6863 +1 C19H15NO4 [M + Na]+ C19H15NNaO4+ Alkaloids 0.919 Tyrosine alkaloids 0.774 Acridone alkaloids 0.374 Organoheterocyclic compounds 0.932 Quinolines and derivatives 0.546 Quinolines and derivatives 0.546 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Quinolines and derivatives; Carbonyl compounds; Phenol ethers; Benzenoids; Aryl ketones; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 344.090 604 10.061 731129800827070011 731117830564371314 6865 +1 C23H31NO2 [M + H]+ C23H32NO2+ Alkaloids 0.849 Pseudoalkaloids (transamidation) 0.286 Pyridine alkaloids 0.248 Benzenoids 0.775 Benzenoids 0.775 Organic compounds; Organoheterocyclic compounds; Prenol lipids; Organonitrogen compounds; Organooxygen compounds; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 354.243 604 10.061 731129913045674459 731117830602120054 6866 +1 C17H21NO3 [M + H]+ C17H22NO3+ Alkaloids 0.999 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 288.160 604 10.061 731129828010354612 731117830652451706 6867 +1 C25H38O7 [M + H]+ C25H39O7+ Terpenoids 0.201 Diterpenoids 0.250 Dibenzylbutane lignans 0.075 Phenylpropanoids and polyketides 0.589 Cinnamic acids and derivatives 0.594 Hydroxycinnamic acids and derivatives 0.699 Coumaric acids and derivatives 0.570 Coumaric acids and derivatives 0.570 Organic compounds; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alcohols and polyols; Phenols; Catechols; Prenol lipids; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Benzenediols; Hydroxycinnamic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 451.270 604 10.062 731129836721924128 731117830732143490 6869 +1 C28H30N2O6 [M + Na]+ C28H30N2NaO6+ Shikimates and Phenylpropanoids 0.315 Coumarins 0.166 Simple coumarins 0.102 Benzenoids 0.998 Phenol ethers 0.927 Anisoles 0.778 Anisoles 0.778 Organic compounds; Organoheterocyclic compounds; Furans; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 513.200 604 10.062 731129787178804616 731117830769892230 6870 +1 C14H24N2O3 [M + Na]+ C14H24N2NaO3+ Alkaloids 0.957 Lysine alkaloids 0.883 Piperidine alkaloids 0.883 Organic acids and derivatives 0.994 Carboxylic acids and derivatives 0.991 Amino acids, peptides, and analogues 0.702 Amino acids and derivatives 0.699 Amino acids and derivatives 0.699 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 291.168 604 10.063 731129919727200808 731117830811835274 6871 +1 C9H12F3N3O [M + K]+ C9H12F3KN3O+ Alkaloids 0.832 Nicotinic acid alkaloids 0.255 Pyridine alkaloids 0.254 Organoheterocyclic compounds 0.503 Organoheterocyclic compounds 0.503 Organic compounds; Organoheterocyclic compounds; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Alkyl fluorides; Organofluorides; Alkyl halides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 274.056 604 10.063 731129802550929000 731117830849584014 6872 +1 C19H15NO4 [M + H]+ C19H16NO4+ Alkaloids 0.997 Tyrosine alkaloids 0.989 Isoquinoline alkaloids 0.517 Organoheterocyclic compounds 0.998 Isoquinolines and derivatives 0.578 Isoquinolines and derivatives 0.578 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; Acetals; Phenol ethers; Benzenoids; Isoquinolines and derivatives; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 322.108 604 10.064 731129839074928706 731117830887332754 6873 +2 C35H32O10 [M + H3N + H]+ C35H36NO10+ Shikimates and Phenylpropanoids 0.987 Isoflavonoids 0.756 Isoflavones 0.583 Phenylpropanoids and polyketides 0.898 Flavonoids 0.494 Hydroxyflavonoids 0.428 5-hydroxyflavonoids 0.500 5-hydroxyflavonoids 0.500 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Phenols; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Pyranones and derivatives; Isoflavones; Isoflavans; Isoflavanones; Benzene and substituted derivatives; Benzenoids; Isoflavonoids; Isoflav-2-enes; 5-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Hydroxyisoflavonoids; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 630.231 604 10.064 731129883521968483 731117830967024538 6875 +1 C17H21NO3 [M + Na]+ C17H21NNaO3+ Alkaloids 1.000 Tyrosine alkaloids 0.999 Isoquinoline alkaloids 0.853 Alkaloids and derivatives 0.868 Morphinans 0.869 Morphinans 0.869 Organic compounds; Organoheterocyclic compounds; Phenanthrenes and derivatives; Tetralins; Morphinans; Alkyl aryl ethers; Piperidines; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Aralkylamines; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Coumarans; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 310.142 604 10.065 731129784779662662 731117831004773278 6876 +1 C28H30N2O4 [M + Na]+ C28H30N2NaO4+ Amino acids and Peptides 0.580 Tyrosine alkaloids 0.152 Isoquinoline alkaloids 0.079 Organic acids and derivatives 0.978 Carboxylic acids and derivatives 0.957 Amino acids, peptides, and analogues 0.733 Amino acids and derivatives 0.732 Alpha amino acids and derivatives 0.661 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 481.210 604 10.067 731129782674122019 731117831042522018 6877 +1 C15H22O [M + H]+ C15H23O+ Terpenoids 0.993 Sesquiterpenoids 0.952 Humulane sesquiterpenoids 0.298 Lipids and lipid-like molecules 0.810 Prenol lipids 0.795 Sesquiterpenoids 0.712 Sesquiterpenoids 0.712 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Carbonyl compounds; Cyclic ketones; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 219.175 604 10.067 731129791125644768 731117831080270758 6878 +2 C27H36N2O13 [M + K]+ C27H36KN2O13+ Polyketides 0.342 Linear polyketides 0.271 Open-chain polyketides 0.167 Lipids and lipid-like molecules 0.574 Lipids and lipid-like molecules 0.574 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Dialkyl ethers; Carboxylic acid esters; Acetals; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Methyl esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 635.186 604 10.068 731129819470751548 731117831122213802 6879 +1 C9H18N4O3 [M + Na]+ C9H18N4NaO3+ Amino acids and Peptides 0.994 Small peptides 0.997 Aminoacids 0.950 Organic acids and derivatives 0.991 Carboxylic acids and derivatives 0.974 Amino acids, peptides, and analogues 0.962 Amino acids and derivatives 0.962 Alpha amino acids 0.814 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Imidazoles; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Azoles; Monoalkylamines; Monocarboxylic acids and derivatives; Carboxylic acids; Imidazolyl carboxylic acids and derivatives; Carbonyl compounds; Substituted imidazoles; Alpha amino acids; Amines; Primary amines; Carboximidamides; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 253.127 604 10.068 731129920939354695 731117831159962542 6880 +1 C17H21NO4 [M + H]+ C17H22NO4+ Alkaloids 0.593 Lysine alkaloids 0.748 Piperidine alkaloids 0.599 Organoheterocyclic compounds 0.908 Benzodioxoles 0.878 Benzodioxoles 0.878 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 304.155 604 10.068 731129788479038878 731117831201905586 6881 +1 C15H21NO4 [M + H]+ C15H22NO4+ Alkaloids 0.723 Tyrosine alkaloids 0.262 Pyrrolidine alkaloids 0.362 Benzenoids 0.765 Benzene and substituted derivatives 0.654 Benzene and substituted derivatives 0.654 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 280.155 604 10.070 731129785664660826 731117831294180282 6883 +1 C13H14O4 [M + H]+ C13H15O4+ Shikimates and Phenylpropanoids 0.500 Aromatic polyketides 0.204 Cinnamic acids and derivatives 0.141 Benzenoids 0.941 Benzene and substituted derivatives 0.677 Benzene and substituted derivatives 0.677 Organic compounds; Ketones; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 235.097 604 10.070 731129792635594226 731117831340317630 6884 +1 C13H14O4 [M + H3N + H]+ C13H18NO4+ Polyketides 0.680 Aromatic polyketides 0.374 Cinnamic acids and derivatives 0.067 Benzenoids 0.978 Phenol esters 0.542 Phenol esters 0.542 Organic compounds; Ketones; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol esters; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 252.123 604 10.070 731129786725819769 731117831386454978 6885 +1 C13H14O4 [M + Na]+ C13H14NaO4+ Shikimates and Phenylpropanoids 0.902 Styrylpyrones 0.287 Kavalactones and derivatives 0.290 Benzenoids 0.997 Benzene and substituted derivatives 0.990 Benzene and substituted derivatives 0.990 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 257.079 604 10.071 731129788927829418 731117831432592326 6886 +1 C28H30N2O4 [M + H]+ C28H31N2O4+ Shikimates and Phenylpropanoids 0.309 Flavonoids 0.232 Chalcones 0.131 Phenylpropanoids and polyketides 0.921 Cinnamic acids and derivatives 0.862 Cinnamic acids and derivatives 0.862 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 459.228 604 10.071 731129793226991117 731117831512284110 6888 +1 C22H20O5 [M + H]+ C22H21O5+ Shikimates and Phenylpropanoids 0.998 Isoflavonoids 0.984 Rotenoids 0.608 Phenylpropanoids and polyketides 0.956 Isoflavonoids 0.982 Rotenoids 0.733 Rotenones 0.657 Rotenones 0.657 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Pyranones and derivatives; Isoflavones; Rotenoids; Phenol ethers; Benzenoids; Isoflavonoids; Isoflav-2-enes; 1-benzopyrans; Rotenones; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 365.138 604 10.071 731129804656469630 731117831550032850 6889 +1 C20H20O5 [M + H]+ C20H21O5+ Shikimates and Phenylpropanoids 0.998 Lignans 0.995 Furanoid lignans 0.818 Lignans, neolignans and related compounds 0.775 Lignans, neolignans and related compounds 0.775 Organic compounds; Organoheterocyclic compounds; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Acetals; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 341.139 604 10.072 731129801200363089 731117831591975894 6890 +1 C32H36N2O8 [M + H]+ C32H37N2O8+ Amino acids and Peptides 0.317 Oligopeptides 0.064 Flavanones 0.015 Organic acids and derivatives 0.984 Carboxylic acids and derivatives 0.941 Amino acids, peptides, and analogues 0.655 Amino acids and derivatives 0.651 Amino acids and derivatives 0.651 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Ketones; Phenols; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 577.256 604 10.072 731129818501867285 731117831629724634 6891 +1 C23H23NO5 [M + H]+ C23H24NO5+ Shikimates and Phenylpropanoids 0.408 Coumarins 0.357 Simple coumarins 0.126 Benzenoids 0.997 Phenol ethers 0.563 Phenol ethers 0.563 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Pyranones and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 394.166 604 10.073 731129812222994073 731117831667473374 6892 +1 C19H16O4 [M + H]+ C19H17O4+ Shikimates and Phenylpropanoids 0.992 Lignans 0.487 Minor lignans 0.140 Phenylpropanoids and polyketides 0.487 2-arylbenzofuran flavonoids 0.652 2-arylbenzofuran flavonoids 0.652 Organic compounds; Organoheterocyclic compounds; Furans; Ethers; Benzodioxoles; Benzofurans; Organooxygen compounds; Acetals; Benzenoids; 2-arylbenzofuran flavonoids; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 309.113 605 10.076 731129815184172746 731117831742970854 6894 +1 C17H15O5 [M + H]+ C17H16O5+ Shikimates and Phenylpropanoids 0.973 Flavonoids 0.683 Open-chained neoflavonoids 0.617 Benzenoids 0.980 Phenol ethers 0.703 Anisoles 0.739 Anisoles 0.739 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 300.100 605 10.076 731129828052297656 731117831705222114 6893 +1 C18H15O5 [M + H]+ C18H16O5+ Shikimates and Phenylpropanoids 0.999 Flavonoids 0.995 Flavones 0.997 Phenylpropanoids and polyketides 0.996 Flavonoids 0.993 O-methylated flavonoids 0.989 5-O-methylated flavonoids 0.714 5-O-methylated flavonoids 0.714 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavones; Benzene and substituted derivatives; Phenol ethers; Benzenoids; O-methylated flavonoids; 5-O-methylated flavonoids; 7-O-methylated flavonoids; 4'-O-methylated flavonoids; 1-benzopyrans; Vinylogous esters; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 312.100 605 10.078 731129798461482531 731117831780719594 6895 +2 C29H32N4O10 [M + CH2O2 + H]+ C30H35N4O12+ Carbohydrates 0.363 Nucleosides 0.446 Pyridine alkaloids 0.272 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.583 Glycosyl compounds 0.617 Glycosyl compounds 0.617 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 643.227 605 10.078 731129813393204912 731117831818468334 6896 +1 C17H14O6 [M + H]+ C17H15O6+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.997 Flavonols 0.976 Phenylpropanoids and polyketides 0.997 Flavonoids 0.990 O-methylated flavonoids 0.987 3'-O-methylated flavonoids 0.694 3'-O-methylated flavonoids 0.694 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Phenols; Anisoles; Chromones; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonols; Flavones; Benzene and substituted derivatives; Phenol ethers; Benzenoids; O-methylated flavonoids; 3'-O-methylated flavonoids; 4'-O-methylated flavonoids; 3-hydroxyflavonoids; 4'-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 315.087 605 10.079 731129817885304585 731117831856217074 6897 +2 C30H41N5O5 [M + Na]+ C30H41N5NaO5+ Alkaloids 0.757 Lysine alkaloids 0.422 Piperidine alkaloids 0.647 Organic acids and derivatives 0.984 Carboxylic acids and derivatives 0.975 Amino acids, peptides, and analogues 0.760 Amino acids and derivatives 0.753 Alpha amino acids and derivatives 0.500 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 574.299 605 10.080 731129817730115317 731117831893965814 6898 +1 C13H12O2 [M + H]+ C13H13O2+ Terpenoids 0.353 Naphthalenes 0.593 Naphthoquinones 0.441 Benzenoids 0.992 Naphthalenes 0.667 Naphthalenes 0.667 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 201.091 605 10.082 731129802232161884 731117831931714554 6899 +1 C32H34N2O8 [M + Na]+ C32H34N2NaO8+ Amino acids and Peptides 0.511 Tetramate alkaloids 0.038 Isoindole alkaloids 0.012 Organic acids and derivatives 0.996 Carboxylic acids and derivatives 0.989 Amino acids, peptides, and analogues 0.535 Amino acids and derivatives 0.534 Alpha amino acids and derivatives 0.538 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ketones; Alkyl aryl ethers; Anisoles; Lactams; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Pyrrolidine-2-ones; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 597.221 605 10.082 731129819101652774 731117832023989250 6901 +1 C14H14O3 [M + H]+ C14H15O3+ Shikimates and Phenylpropanoids 0.676 Naphthalenes 0.391 Naphthalenes and derivatives 0.242 Benzenoids 0.999 Phenol ethers 0.886 Anisoles 0.910 Anisoles 0.910 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 231.102 605 10.082 731129887338785136 731117831982046206 6900 +1 C21H20O5 [M + H]+ C21H21O5+ Shikimates and Phenylpropanoids 0.998 Lignans 0.955 Furofuranoid lignans 0.463 Lignans, neolignans and related compounds 0.677 Furanoid lignans 0.621 Furanoid lignans 0.621 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 353.139 605 10.082 731129903541381555 731117832070126598 6902 +1 C24H33NO4 [M + H]+ C24H34NO4+ Alkaloids 0.383 Lysine alkaloids 0.392 Piperidine alkaloids 0.652 Lipids and lipid-like molecules 0.781 Fatty Acyls 0.750 Fatty amides 0.758 N-acyl amines 0.678 N-acyl amines 0.678 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 400.249 605 10.083 731129819244259120 731117832112069642 6903 +1 C20H18O4 [M + H]+ C20H19O4+ Shikimates and Phenylpropanoids 0.998 Lignans 0.949 Furanoid lignans 0.217 Lignans, neolignans and related compounds 0.766 Lignans, neolignans and related compounds 0.766 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 2-arylbenzofuran flavonoids; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 323.128 605 10.085 731129824571025263 731117832187567122 6905 +1 C17H13O4 [M + H]+ C17H14O4+ Polyketides 0.791 Naphthalenes 0.393 Flavones 0.567 Organoheterocyclic compounds 0.758 Benzopyrans 0.644 1-benzopyrans 0.661 Chromones 0.738 Chromones 0.738 Organic compounds; Organoheterocyclic compounds; Pyrans; Ketones; Benzopyrans; Alkyl aryl ethers; Anisoles; Chromones; Ethers; Organic acids and derivatives; Organooxygen compounds; Pyranones and derivatives; Carbonyl compounds; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 282.089 605 10.085 731129830568880079 731117832149818382 6904 +1 C32H38N2O9 [M + Na]+ C32H38N2NaO9+ Alkaloids 0.898 Tyrosine alkaloids 0.958 Isoquinoline alkaloids 0.482 Benzenoids 0.992 Phenol ethers 0.925 Anisoles 0.923 Anisoles 0.923 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 617.248 605 10.085 731129825724458897 731117832263064602 6907 +1 C32H38N2O9 [M + H]+ C32H39N2O9+ Polyketides 0.326 Polycyclic aromatic polyketides 0.203 Isoquinoline alkaloids 0.058 Benzenoids 0.991 Phenol ethers 0.846 Anisoles 0.874 Anisoles 0.874 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 595.266 605 10.085 731129832028497903 731117832229510166 6906 +1 C31H36N2O8 [M + H]+ C31H37N2O8+ Amino acids and Peptides 0.219 Pseudoalkaloids (transamidation) 0.157 Isoindole alkaloids 0.128 Benzenoids 0.988 Phenol ethers 0.721 Anisoles 0.683 Anisoles 0.683 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Vinylogous acids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 565.255 605 10.086 731129831990749157 731117832317590558 6908 +1 C21H22O6 [M + H]+ C21H23O6+ Shikimates and Phenylpropanoids 0.999 Lignans 0.998 Furofuranoid lignans 0.663 Lignans, neolignans and related compounds 0.954 Furanoid lignans 0.964 Tetrahydrofuran lignans 0.534 9,9'-epoxylignans 0.664 Dibenzylbutyrolactone lignans 0.683 Organic compounds; Organoheterocyclic compounds; Lactones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Benzodioxoles; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Dialkyl ethers; Carboxylic acid esters; Gamma butyrolactones; Lignans, neolignans and related compounds; Lignan lactones; Tetrahydrofuran lignans; Dibenzylbutyrolactone lignans; Acetals; Furofurans; Carbonyl compounds; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 9,9'-epoxylignans; Furanoid lignans; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 371.149 605 10.090 731129816132085472 731117832409865254 6910 +1 C14H19NO [M + H]+ C14H20NO+ Alkaloids 0.639 Ornithine alkaloids 0.280 Cinnamic acid amides 0.050 Benzenoids 0.601 Benzene and substituted derivatives 0.582 Benzene and substituted derivatives 0.582 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Tertiary amines; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 218.154 605 10.091 731129816941586160 731117832456002602 6911 +1 C22H22O6 [M + H]+ C22H23O6+ Shikimates and Phenylpropanoids 0.993 Lignans 0.722 Furofuranoid lignans 0.309 Organoheterocyclic compounds 0.892 Benzodioxoles 0.550 Benzodioxoles 0.550 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Benzodioxoles; Organooxygen compounds; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 383.149 605 10.091 731129840664569933 731117832493751342 6912 +1 C21H22O5 [M + H]+ C21H23O5+ Shikimates and Phenylpropanoids 0.997 Lignans 0.998 Furanoid lignans 0.823 Lignans, neolignans and related compounds 0.881 Furanoid lignans 0.550 Furanoid lignans 0.550 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Acetals; Phenol ethers; Benzenoids; Furanoid lignans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 355.155 605 10.091 731129837489481772 731117832535694386 6913 +1 C16H21N2O7 [M + H]+ C16H22N2O7+ Alkaloids 0.938 Tyrosine alkaloids 0.201 Isoindole alkaloids 0.117 Benzenoids 0.923 Phenol ethers 0.807 Anisoles 0.809 Anisoles 0.809 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 354.142 606 10.094 731129836235384853 731117832577637430 6914 +1 C10H19N2OS [M + H]+ C10H20N2OS+ Fatty acids 0.213 Fatty amides 0.330 Primary amides 0.058 Organoheterocyclic compounds 0.924 Piperidines 0.526 Piperidines 0.526 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Thioethers; Carbonyl compounds; Dialkylthioethers; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 216.129 606 10.096 731129834645743621 731117832619580474 6915 +1 C40H46O12 [M + Na]+ C40H46NaO12+ Shikimates and Phenylpropanoids 0.999 Lignans 1.000 Furofuranoid lignans 0.962 Lignans, neolignans and related compounds 0.983 Lignan lactones 0.590 Lignan lactones 0.590 Organic compounds; Organoheterocyclic compounds; Lactones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Benzodioxoles; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Dialkyl ethers; Carboxylic acid esters; Gamma butyrolactones; Lignans, neolignans and related compounds; Lignan lactones; Acetals; Furofurans; Carbonyl compounds; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 741.291 606 10.096 731129942317722337 731117832661523518 6916 +1 C14H15NO [M + H]+ C14H16NO+ Amino acids and Peptides 0.876 Phenylpropanoids (C6-C3) 0.989 Cinnamic acid amides 0.989 Phenylpropanoids and polyketides 0.994 Cinnamic acids and derivatives 0.996 Cinnamic acid amides 0.833 Cinnamic acid amides 0.833 Organic compounds; Styrenes; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 214.123 606 10.097 731129832309516283 731117832703466562 6917 +1 C14H15NO [M + Na]+ C14H15NNaO+ Amino acids and Peptides 0.482 Phenylpropanoids (C6-C3) 0.433 Cinnamic acid amides 0.116 Benzenoids 0.966 Benzene and substituted derivatives 0.829 Benzene and substituted derivatives 0.829 Organic compounds; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 236.105 606 10.098 731129825720264588 731117832745409606 6918 +3 C13H19Cl2NO [M + K]+ C13H19Cl2KNO+ Alkaloids 0.430 Pseudoalkaloids (transamidation) 0.203 Phenylalanine-derived alkaloids 0.412 Benzenoids 0.979 Benzene and substituted derivatives 0.965 Halobenzenes 0.953 Chlorobenzenes 0.946 Chlorobenzenes 0.946 Organic compounds; Halobenzenes; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl chlorides; Chlorobenzenes; Organochlorides; Benzene and substituted derivatives; Benzenoids; Amines; Aryl halides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 314.048 606 10.098 731129828119406533 731117832783158346 6919 +1 C21H18O4 [M + H]+ C21H19O4+ Shikimates and Phenylpropanoids 0.985 Lignans 0.364 Arylnaphthalene and aryltetralin lignans 0.187 Organoheterocyclic compounds 0.972 Benzodioxoles 0.875 Benzodioxoles 0.875 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Benzodioxoles; Organooxygen compounds; Acetals; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 335.128 606 10.098 731129907328838078 731117832820907086 6920 +1 C32H38N2O4 [M + H]+ C32H39N2O4+ Alkaloids 0.634 Peptide alkaloids 0.151 Isoquinoline alkaloids 0.114 Organic acids and derivatives 0.955 Carboxylic acids and derivatives 0.953 Amino acids, peptides, and analogues 0.814 Amino acids and derivatives 0.815 Amino acids and derivatives 0.815 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Benzopyrans; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; 1-benzopyrans; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Coumarans; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 515.291 606 10.099 731129830866675674 731117832858655826 6921 +1 C14H10N4O4S [M + H]+ C14H11N4O4S+ Shikimates and Phenylpropanoids 0.849 Flavonoids 0.400 Chalcones 0.352 Phenylpropanoids and polyketides 0.794 Cinnamic acids and derivatives 0.735 Cinnamic acids and derivatives 0.735 Organic compounds; Organoheterocyclic compounds; Nitrobenzenes; Styrenes; Phenylpropanoids and polyketides; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Cinnamic acids and derivatives; Organic nitro compounds; Organic oxoazanium compounds; Benzene and substituted derivatives; Benzenoids; Organic zwitterions; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Propargyl-type 1,3-dipolar organic compounds; Organic salts; Organic oxides; C-nitro compounds; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Nitroaromatic compounds; Organic nitrogen compounds; Chemical entities 331.051 606 10.101 731129861258602737 731117832900598870 6922 +1 C15H22N4O4S [M + H]+ C15H23N4O4S+ Alkaloids 0.750 Histidine alkaloids 0.266 Imidazole alkaloids 0.264 Organoheterocyclic compounds 1.000 Benzodioxoles 0.955 Benzodioxoles 0.955 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Triazoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Thioethers; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Sulfenyl compounds; Alkylarylthioethers; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Aryl thioethers; Organic nitrogen compounds; Chemical entities 355.145 606 10.103 731129880988608853 731117832938347610 6923 +1 C19H31N [M + H]+ C19H32N+ Alkaloids 0.672 Lysine alkaloids 0.380 Quinolizidine alkaloids 0.113 Lipids and lipid-like molecules 0.784 Prenol lipids 0.719 Monoterpenoids 0.524 Monoterpenoids 0.524 Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Organonitrogen compounds; Monoterpenoids; Trialkylamines; Amines; Tertiary amines; Hydrocarbon derivatives; Organopnictogen compounds; Organic nitrogen compounds; Chemical entities 274.253 606 10.105 731129818795468577 731117832976096350 6924 +1 C27H24O6 [M + H]+ C27H25O6+ Shikimates and Phenylpropanoids 0.999 Isoflavonoids 0.898 Pterocarpan 0.294 Phenylpropanoids and polyketides 0.889 Isoflavonoids 0.848 Isoflavans 0.702 Isoflavanols 0.635 Isoflavanols 0.635 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Phenols; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzenediols; Isoflavans; Isoflavanols; Benzene and substituted derivatives; Benzenoids; Isoflavonoids; 1-benzopyrans; 2,2-dimethyl-1-benzopyrans; Oxacyclic compounds; Hydrocarbon derivatives; Hydroxyisoflavonoids; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 445.165 606 10.105 731129997414100273 731117833013845090 6925 +1 C15H24O [M + H]+ C15H25O+ Terpenoids 0.997 Sesquiterpenoids 0.961 Caryophyllane sesquiterpenoids 0.113 Lipids and lipid-like molecules 0.864 Prenol lipids 0.876 Sesquiterpenoids 0.716 Sesquiterpenoids 0.716 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 221.190 606 10.106 731129943659899652 731117833089342570 6927 +1 C28H25N5O5 [M + H]+ C28H26N5O5+ Alkaloids 0.382 Oligopeptides 0.073 Other indole diketopiperazine alkaloids 0.055 Benzenoids 0.989 Phenol ethers 0.879 Anisoles 0.873 Anisoles 0.873 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 512.192 607 10.110 731129998978575688 731117833240337522 6931 +2 C20H17F3N4 [M + Na]+ C20H17F3N4Na+ Alkaloids 0.936 Tryptophan alkaloids 0.232 Carboline alkaloids 0.183 Benzenoids 0.994 Benzene and substituted derivatives 0.863 Trifluoromethylbenzenes 0.725 Trifluoromethylbenzenes 0.725 Organic compounds; Organoheterocyclic compounds; Organohalogen compounds; Organonitrogen compounds; Alkyl fluorides; Organofluorides; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Alkyl halides; Aralkylamines; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Trifluoromethylbenzenes; Organopnictogen compounds; Organic nitrogen compounds; Chemical entities 393.131 607 10.110 731129838890379320 731117833315835002 6933 +2 C25H43NO20 [M + K]+ C25H43KNO20+ Alkaloids 0.943 Tyrosine alkaloids 0.853 Morphinan alkaloids 0.117 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.944 Glycosyl compounds 0.870 O-glycosyl compounds 0.884 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Sugar acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acids; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Acetamides; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 716.203 607 10.110 731129937750125226 731117833282280566 6932 +1 C33H41N3O7 [M + H]+ C33H42N3O7+ Amino acids and Peptides 0.343 Coumarins 0.117 Simple coumarins 0.049 Organic acids and derivatives 0.989 Carboxylic acids and derivatives 0.968 Amino acids, peptides, and analogues 0.701 Amino acids and derivatives 0.693 Amino acids and derivatives 0.693 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 592.303 607 10.111 731129857722804432 731117833357778046 6934 +2 C32H39ClN4O5 [M + H]+ C32H40ClN4O5+ Amino acids and Peptides 0.759 Oligopeptides 0.907 Cyclic peptides 0.046 Organic acids and derivatives 0.994 Carboxylic acids and derivatives 0.981 Amino acids, peptides, and analogues 0.951 Amino acids and derivatives 0.948 Alpha amino acid amides 0.508 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Halobenzenes; Alpha amino acids and derivatives; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Aryl chlorides; Carboxylic acid derivatives; Chlorobenzenes; Organochlorides; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Alpha amino acid amides; Benzenoids; Amines; Tertiary amines; Aryl halides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 595.269 607 10.111 731129870565763370 731117833395526786 6935 +1 C31H34N2O7 [M + H]+ C31H35N2O7+ Shikimates and Phenylpropanoids 0.580 Coumarins 0.230 Simple coumarins 0.143 Organoheterocyclic compounds 0.962 Benzopyrans 0.539 1-benzopyrans 0.596 1-benzopyrans 0.596 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 547.245 607 10.113 731129843067906170 731117833433275526 6936 +1 C29H42N2O9S [M - H2O + Na]+ C29H40N2NaO8S+ Polyketides 0.480 Oligopeptides 0.296 Depsipeptides 0.144 Organic acids and derivatives 0.992 Carboxylic acids and derivatives 0.928 Amino acids, peptides, and analogues 0.570 Amino acids and derivatives 0.565 Alpha amino acids and derivatives 0.540 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 599.241 607 10.113 731130076866801835 731117833475218570 6937 +1 C27H29NO10 [M + H]+ C27H30NO10+ Polyketides 0.526 Aromatic polyketides 0.299 Depsides and depsidones 0.263 Organic acids and derivatives 0.996 Carboxylic acids and derivatives 0.985 Amino acids, peptides, and analogues 0.708 Amino acids and derivatives 0.705 Alpha amino acids and derivatives 0.690 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 528.187 607 10.114 731130006125669753 731117833588464790 6940 +1 C16H17NO4 [M + H]+ C16H18NO4+ Alkaloids 0.995 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 288.124 607 10.115 731129841872529496 731117833630407834 6941 +1 C26H27NO9 [M + H]+ C26H28NO9+ Shikimates and Phenylpropanoids 0.531 Flavonoids 0.106 Chalcones 0.048 Benzenoids 0.999 Phenol ethers 0.961 Anisoles 0.946 Anisoles 0.946 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl ketones; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 498.176 607 10.115 731129873115900212 731117833668156574 6942 +1 C36H35ClN6O3 [M + K]+ C36H35ClKN6O3+ Alkaloids 0.649 Tryptophan alkaloids 0.776 Carboline alkaloids 0.329 Organic acids and derivatives 0.848 Carboxylic acids and derivatives 0.869 Amino acids, peptides, and analogues 0.623 Amino acids and derivatives 0.624 Amino acids and derivatives 0.624 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Halobenzenes; Pyridines and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Aryl chlorides; Carboxylic acid derivatives; Dialkyl ethers; Organochlorides; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 673.207 607 10.115 731130298980366273 731117833710099618 6943 +1 C14H22N2O3 [M + Na]+ C14H22N2NaO3+ Alkaloids 0.996 Lysine alkaloids 0.997 Piperidine alkaloids 0.998 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 289.153 607 10.116 731129917013486076 731117833798180010 6945 +1 C21H22O6 [M + H3N + H]+ C21H26NO6+ Shikimates and Phenylpropanoids 0.999 Lignans 0.999 Dibenzylbutyrolactone lignans 0.997 Lignans, neolignans and related compounds 0.990 Furanoid lignans 0.989 Tetrahydrofuran lignans 0.969 9,9'-epoxylignans 0.993 Dibenzylbutyrolactone lignans 0.994 Organic compounds; Organoheterocyclic compounds; Lactones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Benzodioxoles; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Gamma butyrolactones; Lignans, neolignans and related compounds; Lignan lactones; Tetrahydrofuran lignans; Dibenzylbutyrolactone lignans; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 9,9'-epoxylignans; Furanoid lignans; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 388.176 607 10.117 731129918213057033 731117833840123054 6946 +2 C27H33N7O9 [M + H]+ C27H34N7O9+ Carbohydrates 0.310 Oligopeptides 0.488 Pyridine alkaloids 0.202 Organoheterocyclic compounds 0.994 Diazines 0.761 Pyrimidines and pyrimidine derivatives 0.524 Pyrimidones 0.525 Pyrimidones 0.525 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Alcohols and polyols; Lactams; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Pyrimidones; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Diazines; Carbonyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 600.241 607 10.117 731129944012221193 731117833919814838 6948 +1 C34H34F2N4O6 [M + K]+ C34H34F2KN4O6+ Alkaloids 0.929 Anthranilic acid alkaloids 0.126 Pyrroloquinoline alkaloids 0.120 Benzenoids 0.998 Phenol ethers 0.846 Anisoles 0.739 Anisoles 0.739 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Monocarboxylic acids and derivatives; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 671.206 607 10.117 731130191987864745 731117833957563578 6949 +1 C13H20N3O5 [M + H]+ C13H21N3O5+ Amino acids and Peptides 0.781 Small peptides 0.557 Dipeptides 0.160 Organic acids and derivatives 0.993 Carboxylic acids and derivatives 0.968 Amino acids, peptides, and analogues 0.661 Amino acids and derivatives 0.655 Amino acids and derivatives 0.655 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 299.148 607 10.118 731129956213451652 731117834079198406 6952 +1 C16H18FN3O [M + H]+ C16H19FN3O+ Alkaloids 0.908 Lysine alkaloids 0.091 Piperidine alkaloids 0.045 Benzenoids 0.990 Benzene and substituted derivatives 0.775 Halobenzenes 0.614 Fluorobenzenes 0.738 Fluorobenzenes 0.738 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Piperidines; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Aryl fluorides; Fluorobenzenes; Organofluorides; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aryl halides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 288.150 607 10.118 731130007463652740 731117834121141450 6953 +1 C7H9N2O5 [M + H]+ C7H10N2O5+ Alkaloids 0.417 Small peptides 0.351 Dipeptides 0.078 Organic acids and derivatives 0.901 Carboxylic acids and derivatives 0.770 Amino acids, peptides, and analogues 0.556 Amino acids and derivatives 0.555 Alpha amino acids and derivatives 0.528 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Organic carbonic acids and derivatives; Acetals; Carbonyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 202.058 607 10.118 731130009732771226 731117834175667406 6954 +1 C17H19NO3 [M + H]+ C17H20NO3+ Alkaloids 0.998 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Alkaloids and derivatives 0.508 Alkaloids and derivatives 0.508 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 286.144 607 10.118 731130011074948517 731117834301496534 6956 +1 C12H8O3 [M + H]+ C12H9O3+ Shikimates and Phenylpropanoids 0.820 Styrylpyrones 0.284 Kavalactones and derivatives 0.287 Organoheterocyclic compounds 0.995 Benzodioxoles 0.983 Benzodioxoles 0.983 Organic compounds; Organoheterocyclic compounds; Aldehydes; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 201.055 607 10.118 731129873430473024 731117834347633882 6958 +1 C33H39N3O6 [M + H]+ C33H40N3O6+ Alkaloids 0.721 Lysine alkaloids 0.248 Piperidine alkaloids 0.668 Organic acids and derivatives 0.970 Carboxylic acids and derivatives 0.944 Amino acids, peptides, and analogues 0.549 Amino acids and derivatives 0.542 Amino acids and derivatives 0.542 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 574.290 607 10.118 731129901083519388 731117834423131358 6959 +1 C16H18FN3O [M + Na]+ C16H18FN3NaO+ Alkaloids 0.511 Small peptides 0.027 Tropane alkaloids 0.039 Benzenoids 0.996 Benzene and substituted derivatives 0.976 Halobenzenes 0.960 Fluorobenzenes 0.947 Fluorobenzenes 0.947 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Aryl fluorides; Fluorobenzenes; Organofluorides; Oxadiazoles; Benzene and substituted derivatives; Benzenoids; Amines; Aryl halides; 1,2,4-oxadiazoles; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 310.132 607 10.119 731129846876334214 731117834460880098 6961 +1 C27H42N4O8 [M + Na]+ C27H42N4NaO8+ Amino acids and Peptides 0.424 Lysine alkaloids 0.365 Piperidine alkaloids 0.526 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.989 Amino acids, peptides, and analogues 0.659 Amino acids and derivatives 0.647 Alpha amino acids and derivatives 0.551 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 573.287 607 10.119 731129880959248715 731117834578320622 6964 +1 C17H19NO4 [M + H]+ C17H20NO4+ Alkaloids 0.466 Phenylpropanoids (C6-C3) 0.242 Cinnamic acid amides 0.575 Benzenoids 1.000 Benzene and substituted derivatives 0.998 Benzoic acids and derivatives 0.633 Benzamides 0.553 Benzamides 0.553 Organic compounds; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Benzamides; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 302.139 607 10.119 731129948097473332 731117834616069362 6965 +1 C15H18N5O2 [M + H]+ C15H19N5O2+ Alkaloids 0.324 Ornithine alkaloids 0.056 Imidazole alkaloids 0.014 Benzenoids 0.661 Benzenoids 0.661 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 301.153 607 10.120 731129852639307956 731117834658012406 6966 +1 C18H18NO3 [M + H]+ C18H19NO3+ Shikimates and Phenylpropanoids 0.553 Flavonoids 0.224 Simple coumarins 0.161 Organoheterocyclic compounds 0.992 Benzopyrans 0.743 1-benzopyrans 0.770 1-benzopyrans 0.770 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Phenol ethers; Benzenoids; N-acylpyrrolidines; 1-benzopyrans; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 297.137 607 10.120 731130095095247099 731117834699955450 6967 +1 C18H19NO3 [M + Na]+ C18H19NNaO3+ Alkaloids 0.995 Lysine alkaloids 0.999 Piperidine alkaloids 0.999 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 320.126 607 10.121 731129851779475600 731117834741898494 6968 +2 C30H43N3O7 [M + K]+ C30H43KN3O7+ Amino acids and Peptides 0.880 Oligopeptides 0.443 Linear peptides 0.049 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.994 Amino acids, peptides, and analogues 0.969 Peptides 0.583 Peptides 0.583 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Benzenoids; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Valine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 596.272 607 10.121 731129897375754633 731117834821590278 6970 +1 C35H38N2O6 [M + H]+ C35H39N2O6+ Alkaloids 0.981 Lysine alkaloids 0.930 Piperidine alkaloids 0.972 Organoheterocyclic compounds 1.000 Benzodioxoles 0.994 Benzodioxoles 0.994 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 583.281 607 10.121 731129860168083687 731117834943225102 6973 +1 C13H5Br3F3N3O4 [M + K]+ C13H5Br3F3KN3O4+ Alkaloids 0.833 Histidine alkaloids 0.070 Imidazole alkaloids 0.069 Benzenoids 0.646 Phenol ethers 0.532 Phenol ethers 0.532 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Alkyl fluorides; Aryl bromides; Organobromides; Organofluorides; Phenol ethers; Benzenoids; Aryl halides; Alkyl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Halomethanes; Trihalomethanes; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 599.742 607 10.122 731129999800659284 731117835039694102 6975 +1 C18H19NO3 [M + H]+ C18H20NO3+ Alkaloids 0.818 Lysine alkaloids 0.767 Piperidine alkaloids 0.844 Organoheterocyclic compounds 1.000 Benzodioxoles 0.995 Benzodioxoles 0.995 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 298.144 607 10.122 731129864601463048 731117835090025754 6976 +1 C28H37N7O7 [M + H]+ C28H38N7O7+ Amino acids and Peptides 0.400 Oligopeptides 0.659 Cyclic peptides 0.157 Organic acids and derivatives 0.988 Carboxylic acids and derivatives 0.943 Amino acids, peptides, and analogues 0.727 Amino acids and derivatives 0.714 Alpha amino acids and derivatives 0.514 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 584.284 607 10.123 731129918372440600 731117835131968798 6977 +1 C12H20N3O5 [M + H]+ C12H21N3O5+ Alkaloids 0.996 Lysine alkaloids 0.990 Piperidine alkaloids 0.996 Organoheterocyclic compounds 1.000 Benzodioxoles 0.975 Benzodioxoles 0.975 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 287.147 607 10.124 731130097720881424 731117835169717538 6978 +1 C32H41NO9 [M + Na]+ C32H41NNaO9+ Alkaloids 0.997 Tyrosine alkaloids 0.999 Isoquinoline alkaloids 0.708 Alkaloids and derivatives 0.775 Cephalotaxus alkaloids 0.930 Cephalotaxus alkaloids 0.930 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Phenanthrenes and derivatives; Tetralins; Alcohols and polyols; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Benzazepines; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Cephalotaxus alkaloids; Aralkylamines; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Coumarans; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 606.266 607 10.124 731130212414125504 731117835207466278 6979 +1 C35H38N2O6 [M + Na]+ C35H38N2NaO6+ Alkaloids 0.997 Tyrosine alkaloids 0.997 Isoquinoline alkaloids 0.888 Benzenoids 0.993 Phenanthrenes and derivatives 0.626 Phenanthrenes and derivatives 0.626 Organic compounds; Organoheterocyclic compounds; Phenanthrenes and derivatives; Alkyl aryl ethers; Phenols; Anisoles; Piperidines; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tertiary amines; Tetrahydroisoquinolines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 605.263 607 10.124 731129913578351078 731117835282963758 6981 +1 C22H23NO4 [M + H]+ C22H24NO4+ Alkaloids 0.912 Lysine alkaloids 0.691 Piperidine alkaloids 0.565 Organoheterocyclic compounds 0.995 Benzodioxoles 0.961 Benzodioxoles 0.961 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 366.170 607 10.124 731129927142730335 731117835324906802 6982 +1 C24H31NO4 [M + H]+ C24H32NO4+ Alkaloids 0.261 Lysine alkaloids 0.359 Piperidine alkaloids 0.520 Organoheterocyclic compounds 0.995 Benzodioxoles 0.961 Benzodioxoles 0.961 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 398.233 607 10.124 731130140209181245 731117835245215018 6980 +2 C14H16ClN5O4S [M + H]+ C14H17ClN5O4S+ Alkaloids 0.259 Oligopeptides 0.066 Cyclamides 0.083 Benzenoids 0.944 Benzene and substituted derivatives 0.919 Benzenesulfonamides 0.884 Benzenesulfonamides 0.884 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Benzenesulfonamides; Halobenzenes; Triazines; Organic acids and derivatives; Organohalogen compounds; Organosulfonic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Sulfonylureas; Aryl chlorides; Chlorobenzenes; Sulfonyls; Organochlorides; Aminotriazines; Benzene and substituted derivatives; Benzenoids; Aryl halides; Aminosulfonyl compounds; Organic oxides; 1,3,5-triazines; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Benzenesulfonyl compounds; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Alkoxy-S-triazines; Organic nitrogen compounds; 2-methoxy-1,3,5-triazines; Chemical entities 386.069 607 10.125 731130004905127278 731117835362655542 6983 +1 C12H16O3 [M + H]+ C12H17O3+ Shikimates and Phenylpropanoids 0.929 Phenylpropanoids (C6-C3) 0.998 Cinnamic acids and derivatives 0.986 Benzenoids 1.000 Phenols 0.409 Methoxyphenols 0.539 Methoxyphenols 0.539 Organic compounds; Alkyl aryl ethers; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 209.118 608 10.125 731130144470594135 731117835400404282 6984 +1 C20H15N3O4 [M + K]+ C20H15KN3O4+ Alkaloids 0.884 Anthranilic acid alkaloids 0.510 Benzodiazepine alkaloids 0.264 Benzenoids 0.974 Benzene and substituted derivatives 0.686 Benzene and substituted derivatives 0.686 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Diazines; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 400.069 608 10.125 731130178742252545 731117835475901758 6985 +2 C31H37N5O5 [M + K]+ C31H37KN5O5+ Amino acids and Peptides 0.870 Oligopeptides 0.875 Cyclic peptides 0.563 Organic acids and derivatives 0.993 Carboxylic acids and derivatives 0.975 Amino acids, peptides, and analogues 0.921 Peptides 0.535 Peptides 0.535 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Macrolactams; Lactams; Indoles and derivatives; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; 3-alkylindoles; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 598.240 608 10.128 731130357272803818 731117835555593542 6988 +1 C14H10O3 [M + H]+ C14H11O3+ Shikimates and Phenylpropanoids 0.976 Styrylpyrones 0.693 Kavalactones and derivatives 0.697 Organoheterocyclic compounds 0.978 Benzodioxoles 0.981 Benzodioxoles 0.981 Organic compounds; Organoheterocyclic compounds; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 227.071 608 10.130 731130214150567371 731117835635285326 6990 +1 C18H21NO4 [M + H]+ C18H22NO4+ Alkaloids 0.980 Lysine alkaloids 0.987 Piperidine alkaloids 0.993 Organoheterocyclic compounds 0.999 Piperidines 0.989 N-acylpiperidines 0.989 N-acylpiperidines 0.989 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 316.155 608 10.132 731129931957791367 731117835677228370 6991 +1 C22H24O7 [M + H3N + H]+ C22H28NO7+ Shikimates and Phenylpropanoids 0.999 Lignans 0.999 Furofuranoid lignans 0.745 Lignans, neolignans and related compounds 0.969 Furanoid lignans 0.969 Tetrahydrofuran lignans 0.480 9,9'-epoxylignans 0.549 Dibenzylbutyrolactone lignans 0.554 Organic compounds; Organoheterocyclic compounds; Lactones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Benzodioxoles; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Dialkyl ethers; Carboxylic acid esters; Gamma butyrolactones; Lignans, neolignans and related compounds; Lignan lactones; Dibenzylbutyrolactone lignans; Acetals; Furofurans; Carbonyl compounds; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 9,9'-epoxylignans; Furanoid lignans; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 418.187 608 10.134 731129948172970816 731117835719171414 6992 +1 C16H18N2O2 [M + H]+ C16H19N2O2+ Alkaloids 0.956 Tryptophan alkaloids 0.440 Pyrroloquinoline alkaloids 0.294 Organoheterocyclic compounds 0.984 Pyridines and derivatives 0.538 Pyridines and derivatives 0.538 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Organonitrogen compounds; Organooxygen compounds; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 271.145 608 10.135 731130221293467160 731117835756920154 6993 +1 C23H30O8 [M + H3N + H]+ C23H34NO8+ Shikimates and Phenylpropanoids 0.998 Lignans 0.998 Furanoid lignans 0.828 Lignans, neolignans and related compounds 0.902 Furanoid lignans 0.826 Tetrahydrofuran lignans 0.610 7,7'-epoxylignans 0.737 7,7'-epoxylignans 0.737 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 7,7'-epoxylignans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 452.229 608 10.136 731130065399574480 731117835798863198 6994 +1 C23H30O8 [M + H]+ C23H31O8+ Shikimates and Phenylpropanoids 0.999 Lignans 0.999 Furanoid lignans 0.763 Lignans, neolignans and related compounds 0.934 Furanoid lignans 0.861 Tetrahydrofuran lignans 0.601 7,7'-epoxylignans 0.712 7,7'-epoxylignans 0.712 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 7,7'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 435.202 608 10.137 731130244785764021 731117835836611938 6995 +1 C23H30O8 [M + Na]+ C23H30NaO8+ Shikimates and Phenylpropanoids 0.339 Lignans 0.390 Dibenzylbutane lignans 0.094 Benzenoids 0.919 Phenol ethers 0.624 Anisoles 0.660 Anisoles 0.660 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 457.184 608 10.138 731129919945304626 731117835874360678 6996 +1 C19H27NO4 [M + H]+ C19H28NO4+ Alkaloids 0.997 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 334.202 608 10.138 731129934658923154 731117835912109418 6997 +1 C31H36N2O8 [M + Na]+ C31H36N2NaO8+ Alkaloids 0.262 Coumarins 0.083 Simple coumarins 0.025 Benzenoids 0.905 Phenol ethers 0.693 Anisoles 0.697 Anisoles 0.697 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 587.237 608 10.139 731129921102932563 731117835949858158 6998 +1 C21H20O5 [M + H]+ C21H21O5+ Shikimates and Phenylpropanoids 0.998 Lignans 0.920 Furofuranoid lignans 0.262 Lignans, neolignans and related compounds 0.746 Furanoid lignans 0.637 Furanoid lignans 0.637 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 353.139 609 10.143 731129942124784331 731117835987606898 6999 +1 C20H20O5 [M + Na]+ C20H20NaO5+ Shikimates and Phenylpropanoids 0.979 Flavonoids 0.740 Flavonols 0.197 Phenylpropanoids and polyketides 0.687 Flavonoids 0.673 Flavones 0.630 Flavones 0.630 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Phenols; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavones; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 363.121 609 10.143 731129944737835795 731117836025355638 7000 +3 C26H33N5O4 [M + H]+ C26H34N5O4+ Amino acids and Peptides 0.517 Oligopeptides 0.112 Purine alkaloids 0.073 Benzenoids 0.932 Benzene and substituted derivatives 0.831 Benzene and substituted derivatives 0.831 Organic compounds; Organoheterocyclic compounds; Imidazoles; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Substituted imidazoles; N-substituted imidazoles; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 480.260 609 10.144 731135860510070273 731117836100853118 7002 +1 C24H31NO7 [M + H]+ C24H32NO7+ Amino acids and Peptides 0.313 Tyrosine alkaloids 0.243 Azaphilones 0.207 Organic acids and derivatives 0.970 Carboxylic acids and derivatives 0.916 Amino acids, peptides, and analogues 0.680 Amino acids and derivatives 0.684 Alpha amino acids and derivatives 0.684 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ketones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 446.218 609 10.144 731135865102833174 731117836063104378 7001 +1 C31H34N2O9 [M + H]+ C31H35N2O9+ Polyketides 0.512 Polycyclic aromatic polyketides 0.119 Simple coumarins 0.057 Organic acids and derivatives 0.996 Carboxylic acids and derivatives 0.974 Amino acids, peptides, and analogues 0.619 Amino acids and derivatives 0.618 N-acyl-alpha amino acids and derivatives 0.618 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ketones; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; N-acylpyrrolidines; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Proline and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 579.234 609 10.144 731129986789928107 731117836138601858 7003 +1 C31H36N2O9 [M + Na]+ C31H36N2NaO9+ Shikimates and Phenylpropanoids 0.675 Coumarins 0.460 Simple coumarins 0.192 Organoheterocyclic compounds 0.890 Benzopyrans 0.589 1-benzopyrans 0.576 1-benzopyrans 0.576 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Pyranones and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 603.232 609 10.144 731130028078657125 731117836218293642 7005 +1 C33H43N3O9 [M + H]+ C33H44N3O9+ Amino acids and Peptides 0.357 Coumarins 0.173 Simple coumarins 0.111 Organic acids and derivatives 0.994 Carboxylic acids and derivatives 0.986 Amino acids, peptides, and analogues 0.581 Amino acids and derivatives 0.577 Amino acids and derivatives 0.577 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Phenols; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Anilides; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; N-arylamides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 626.308 609 10.144 731130031236968060 731117836260236686 7006 +1 C31H36N2O9 [M + H]+ C31H37N2O9+ Amino acids and Peptides 0.249 Coumarins 0.188 Acridone alkaloids 0.129 Benzenoids 0.997 Phenol ethers 0.915 Anisoles 0.895 Anisoles 0.895 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 581.250 609 10.144 731135865455154734 731117836176350598 7004 +1 C22H26O7 [M - H2O + H]+ C22H25O6+ Shikimates and Phenylpropanoids 0.995 Lignans 0.999 Furanoid lignans 0.619 Lignans, neolignans and related compounds 0.910 Furanoid lignans 0.790 Furofuran lignans 0.507 Furofuran lignans 0.507 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Acetals; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 385.165 609 10.147 731130036995747485 731117836297985426 7007 +1 C24H29NO6 [M + H]+ C24H30NO6+ Alkaloids 0.370 Tyrosine alkaloids 0.239 Isoquinoline alkaloids 0.095 Organoheterocyclic compounds 0.793 Pyridines and derivatives 0.732 Hydropyridines 0.739 Dihydropyridines 0.855 Dihydropyridinecarboxylic acids and derivatives 0.738 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Ketones; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dihydropyridines; Enamines; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Dihydropyridinecarboxylic acids and derivatives; Carbonyl compounds; Hydropyridines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Vinylogous amides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 428.207 609 10.148 731129951893318493 731117836339928470 7008 +1 C21H22O6 [M + H]+ C21H23O6+ Shikimates and Phenylpropanoids 0.999 Lignans 0.999 Dibenzylbutyrolactone lignans 0.957 Lignans, neolignans and related compounds 0.975 Furanoid lignans 0.977 Tetrahydrofuran lignans 0.845 9,9'-epoxylignans 0.935 Dibenzylbutyrolactone lignans 0.935 Organic compounds; Organoheterocyclic compounds; Lactones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Benzodioxoles; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Gamma butyrolactones; Lignans, neolignans and related compounds; Lignan lactones; Tetrahydrofuran lignans; Dibenzylbutyrolactone lignans; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 9,9'-epoxylignans; Furanoid lignans; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 371.150 609 10.149 731129928736565867 731117836415425950 7010 +1 C22H26O7 [M + Na]+ C22H26NaO7+ Shikimates and Phenylpropanoids 0.966 Lignans 0.716 Dibenzocyclooctadienes lignans 0.199 Lignans, neolignans and related compounds 0.502 Lignans, neolignans and related compounds 0.502 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Lignans, neolignans and related compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 425.158 609 10.151 731129930875660924 731117836495117734 7012 +1 C20H20O4 [M + H]+ C20H21O4+ Shikimates and Phenylpropanoids 1.000 Lignans 0.776 Neolignans 0.472 Lignans, neolignans and related compounds 0.691 Lignans, neolignans and related compounds 0.691 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Phenylpropanoids and polyketides; Benzofurans; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 2-arylbenzofuran flavonoids; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 325.144 609 10.151 731130056205660009 731117836453174690 7011 +1 C14H17NO2 [M + H]+ C14H18NO2+ Alkaloids 0.723 Lysine alkaloids 0.539 Piperidine alkaloids 0.721 Organoheterocyclic compounds 0.936 Piperidines 0.916 Piperidinones 0.662 Piperidinones 0.662 Organic compounds; Organoheterocyclic compounds; Ketones; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Piperidinones; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 232.134 609 10.153 731130056713170816 731117836532866474 7013 +1 C13H14O2 [M + H]+ C13H15O2+ Shikimates and Phenylpropanoids 0.779 Coumarins 0.251 Kavalactones and derivatives 0.140 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.735 Alkyl aryl ethers 0.665 Alkyl aryl ethers 0.665 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organooxygen compounds; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 203.107 609 10.154 731129954326014824 731117836608363954 7015 +1 C14H16O3 [M + H]+ C14H17O3+ Shikimates and Phenylpropanoids 0.606 Coumarins 0.402 Simple coumarins 0.109 Benzenoids 0.985 Phenol ethers 0.884 Anisoles 0.878 Anisoles 0.878 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 233.118 609 10.155 731129936118540958 731117836646112694 7016 +1 C32H38N2O10 [M + Na]+ C32H38N2NaO10+ Amino acids and Peptides 0.347 Tyrosine alkaloids 0.362 Simple coumarins 0.091 Organic acids and derivatives 0.985 Carboxylic acids and derivatives 0.977 Amino acids, peptides, and analogues 0.517 Amino acids and derivatives 0.518 Amino acids and derivatives 0.518 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 633.243 609 10.155 731130077676302529 731117836683861434 7017 +1 C16H21NO2 [M + H]+ C16H22NO2+ Alkaloids 0.979 Lysine alkaloids 0.655 Piperidine alkaloids 0.814 Organic nitrogen compounds 1.000 Organonitrogen compounds 1.000 Amines 0.981 Aralkylamines 0.561 Aralkylamines 0.561 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 260.165 609 10.156 731129954636393331 731117836721610174 7018 +1 C16H17NO3 [M + H]+ C16H18NO3+ Alkaloids 0.480 Phenylpropanoids (C6-C3) 0.138 Cinnamic acid amides 0.362 Benzenoids 1.000 Benzene and substituted derivatives 0.999 Benzoic acids and derivatives 0.895 Benzamides 0.863 Benzamides 0.863 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Benzoic acids and derivatives; Benzamides; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 272.129 609 10.156 731129938333133493 731117836797107654 7020 +3 C16H21NO2 [M + Na]+ C16H21NNaO2+ Alkaloids 0.839 Pseudoalkaloids (transamidation) 0.112 Piperidine alkaloids 0.149 Benzenoids 0.854 Benzene and substituted derivatives 0.740 Benzene and substituted derivatives 0.740 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 282.147 609 10.156 731130080507457754 731117836759358914 7019 +1 C32H38N2O10 [M + H]+ C32H39N2O10+ Amino acids and Peptides 0.213 Tyrosine alkaloids 0.383 Simple coumarins 0.121 Benzenoids 0.996 Benzene and substituted derivatives 0.901 Benzoic acids and derivatives 0.578 Methoxybenzoic acids and derivatives 0.504 Methoxybenzoic acids and derivatives 0.504 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Methoxybenzoic acids and derivatives; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 611.261 609 10.156 731129951369030482 731117836834856394 7021 +1 C30H32N2O6 [M + Na]+ C30H32N2NaO6+ Shikimates and Phenylpropanoids 0.353 Coumarins 0.141 Simple coumarins 0.018 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.992 Amino acids, peptides, and analogues 0.559 Amino acids and derivatives 0.557 Amino acids and derivatives 0.557 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Furans; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 539.216 609 10.157 731129940325427904 731117836872605134 7022 +1 C33H36N2O8 [M + H]+ C33H37N2O8+ Shikimates and Phenylpropanoids 0.392 Coumarins 0.059 Piperidine alkaloids 0.068 Organic acids and derivatives 0.960 Carboxylic acids and derivatives 0.875 Amino acids, peptides, and analogues 0.540 Amino acids and derivatives 0.536 Amino acids and derivatives 0.536 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Aralkylamines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 589.256 610 10.159 731129973699505185 731117836918742482 7023 +1 C33H36N2O7 [M + H]+ C33H37N2O7+ Shikimates and Phenylpropanoids 0.633 Coumarins 0.187 Flavones 0.097 Organic acids and derivatives 0.974 Carboxylic acids and derivatives 0.921 Amino acids, peptides, and analogues 0.706 Amino acids and derivatives 0.705 Amino acids and derivatives 0.705 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrans; Ketones; Benzopyrans; Alkyl aryl ethers; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Pyranones and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 573.260 610 10.160 731130123893338560 731117836956491222 7024 +1 C22H24O7 [M + H]+ C22H25O7+ Shikimates and Phenylpropanoids 0.999 Lignans 1.000 Furofuranoid lignans 0.689 Lignans, neolignans and related compounds 0.975 Furanoid lignans 0.974 Tetrahydrofuran lignans 0.574 9,9'-epoxylignans 0.546 Dibenzylbutyrolactone lignans 0.517 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Benzodioxoles; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Gamma butyrolactones; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutyrolactone lignans; Acetals; Furofurans; Carbonyl compounds; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 9,9'-epoxylignans; Furanoid lignans; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 401.160 610 10.161 731129959044606895 731117836998434266 7025 +1 C44H46N4O9 [M + Na]+ C44H46N4NaO9+ Alkaloids 0.341 Tyrosine alkaloids 0.254 Isoquinoline alkaloids 0.096 Benzenoids 0.972 Benzene and substituted derivatives 0.666 Benzene and substituted derivatives 0.666 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 797.315 610 10.162 731129963721255867 731117837044571614 7026 +1 C30H32N2O6 [M + H]+ C30H33N2O6+ Amino acids and Peptides 0.668 Tyrosine alkaloids 0.021 Cinnamic acid amides 0.029 Phenylpropanoids and polyketides 0.796 Cinnamic acids and derivatives 0.570 Cinnamic acids and derivatives 0.570 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrroles; Ketones; Alkyl aryl ethers; Anisoles; Lactams; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 517.234 610 10.163 731129945278901022 731117837082320354 7027 +1 C22H24NO2 [M + Na]+ C22H24NNaO2+ Alkaloids 0.950 Tyrosine alkaloids 0.189 Isoquinoline alkaloids 0.141 Benzenoids 0.999 Phenol ethers 0.966 Anisoles 0.956 Anisoles 0.956 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 357.170 610 10.163 731129978669755436 731117837124263398 7028 +1 C35H43N3O8 [M + H]+ C35H44N3O8+ Amino acids and Peptides 0.555 Oligopeptides 0.083 Tetracyclines 0.026 Organic acids and derivatives 0.990 Carboxylic acids and derivatives 0.941 Amino acids, peptides, and analogues 0.758 Amino acids and derivatives 0.752 Alpha amino acids and derivatives 0.524 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 634.313 610 10.163 731129964337818566 731117837166206442 7029 +1 C32H41N5O5 [M + Na]+ C32H41N5NaO5+ Amino acids and Peptides 0.570 Peptide alkaloids 0.217 Indole diketopiperazine alkaloids (L-Trp, L-Pro) 0.130 Organic acids and derivatives 0.989 Carboxylic acids and derivatives 0.978 Amino acids, peptides, and analogues 0.966 Amino acids and derivatives 0.962 Alpha amino acid amides 0.510 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; Phenol ethers; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 598.299 610 10.167 731130013222432211 731117837203955182 7030 +1 C14H19NO5 [M + H]+ C14H20NO5+ Polyketides 0.675 Cyclic polyketides 0.241 Phenylethylamines 0.123 Benzenoids 0.942 Phenol ethers 0.606 Phenol ethers 0.606 Organic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 282.134 610 10.169 731129966787292113 731117837241703922 7031 +1 C16H23NO5 [M + H]+ C16H24NO5+ Alkaloids 0.618 Ornithine alkaloids 0.383 Pyrrolidine alkaloids 0.080 Organic acids and derivatives 0.937 Carboxylic acids and derivatives 0.912 Carboxylic acid derivatives 0.783 Carboxylic acid esters 0.592 Carboxylic acid esters 0.592 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 310.166 610 10.169 731129967882005468 731117837279452662 7032 +1 C20H20O5 [M + H]+ C20H21O5+ Shikimates and Phenylpropanoids 0.991 Diarylheptanoids 0.575 Linear diarylheptanoids 0.120 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.810 Alkyl aryl ethers 0.695 Alkyl aryl ethers 0.695 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 341.139 610 10.169 731129971426192405 731117837317201402 7033 +1 C25H35NO7 [M + H]+ C25H36NO7+ Polyketides 0.426 Tyrosine alkaloids 0.787 Phenylethylamines 0.185 Benzenoids 0.898 Phenol ethers 0.635 Anisoles 0.590 Anisoles 0.590 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 462.249 610 10.169 731129981995838540 731117837359144446 7034 +1 C36H40N2O6 [M + H]+ C36H41N2O6+ Alkaloids 0.532 Tyrosine alkaloids 0.429 Isoquinoline alkaloids 0.103 Organic acids and derivatives 0.944 Carboxylic acids and derivatives 0.892 Amino acids, peptides, and analogues 0.552 Amino acids and derivatives 0.548 Amino acids and derivatives 0.548 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Aralkylamines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 597.297 610 10.169 731129979588308033 731117837392698882 7035 +1 C11H14O4 [M + H]+ C11H15O4+ Polyketides 0.934 Phloroglucinols 0.947 Acyl phloroglucinols 0.906 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbonyl compounds 0.928 Ketones 0.856 Alkyl-phenylketones 0.721 Organic compounds; Ketones; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl ketones; Aryl alkyl ketones; Vinylogous acids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Phenylketones; Alkyl-phenylketones; Organic oxygen compounds; Phenoxy compounds; Chemical entities 211.097 610 10.171 731129985632300181 731117837434641926 7036 +1 C23H28O7 [M + Na]+ C23H28NaO7+ Polyketides 0.983 Phloroglucinols 0.845 Depsides and depsidones 0.847 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbonyl compounds 0.754 Ketones 0.704 Phenylketones 0.556 Organic compounds; Ketones; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Cresols; Ortho cresols; Para cresols; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl ketones; Aryl alkyl ketones; Vinylogous acids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Phenylketones; Organic oxygen compounds; Phenoxy compounds; Chemical entities 439.173 610 10.172 731129979399564342 731117837472390666 7037 +1 C20H25NO7 [M + H]+ C20H26NO7+ Amino acids and Peptides 0.908 Cyclic polyketides 0.479 3-Spirotetramic acids 0.908 Benzenoids 0.997 Benzene and substituted derivatives 0.996 Benzoic acids and derivatives 0.939 Benzoic acid esters 0.665 Benzoic acid esters 0.665 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Benzoic acid esters; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 392.171 610 10.172 731129984269151343 731117837510139406 7038 +1 C18H18O7 [M + K]+ C18H18KO7+ Polyketides 0.764 Aromatic polyketides 0.367 Depsides and depsidones 0.455 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbonyl compounds 0.738 Ketones 0.580 Alkyl-phenylketones 0.653 Organic compounds; Ketones; Alkyl aryl ethers; Phenols; Resorcinols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Benzenediols; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl ketones; Aryl alkyl ketones; Vinylogous acids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Phenylketones; Alkyl-phenylketones; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 385.069 610 10.173 731129984151710820 731117837585636886 7040 +1 C18H18O7 [M + Na]+ C18H18NaO7+ Shikimates and Phenylpropanoids 0.983 Phenolic acids (C6-C1) 0.920 Simple phenolic acids 0.885 Benzenoids 0.999 Benzene and substituted derivatives 0.997 Benzoic acids and derivatives 0.938 Benzoic acid esters 0.885 Benzoic acid esters 0.885 Organic compounds; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Benzoic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 369.095 610 10.173 731129987926584509 731117837547888146 7039 +1 C18H18O7 [M + H]+ C18H19O7+ Shikimates and Phenylpropanoids 0.938 Phenolic acids (C6-C1) 0.747 Simple phenolic acids 0.770 Benzenoids 0.998 Benzene and substituted derivatives 0.996 Benzoic acids and derivatives 0.972 Benzoic acid esters 0.969 Benzoic acid esters 0.969 Organic compounds; Alcohols and polyols; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Benzoic acid esters; Secondary alcohols; Benzene and substituted derivatives; Benzenoids; Cyclitols and derivatives; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 347.113 610 10.173 731129955798215546 731117837627579930 7041 +2 C16H14O5 [M + H]+ C16H15O5+ Shikimates and Phenylpropanoids 0.949 Phenolic acids (C6-C1) 0.643 Simple phenolic acids 0.660 Benzenoids 0.997 Benzene and substituted derivatives 0.994 Benzoic acids and derivatives 0.942 Benzoic acid esters 0.904 Benzoic acid esters 0.904 Organic compounds; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Benzoic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 287.092 610 10.173 731129958109277071 731117837665328670 7042 +1 C16H16O6 [M + H]+ C16H17O6+ Shikimates and Phenylpropanoids 0.871 Phenolic acids (C6-C1) 0.784 Simple phenolic acids 0.850 Benzenoids 0.997 Benzene and substituted derivatives 0.995 Benzoic acids and derivatives 0.988 Benzoic acid esters 0.975 Benzoic acid esters 0.975 Organic compounds; Alcohols and polyols; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Benzoic acid esters; Secondary alcohols; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 305.103 610 10.173 731129985137372282 731117837703077410 7043 +1 C18H18O7 [M + H3N + H]+ C18H22NO7+ Shikimates and Phenylpropanoids 0.954 Phenolic acids (C6-C1) 0.861 Simple phenolic acids 0.841 Benzenoids 0.998 Benzene and substituted derivatives 0.997 Benzoic acids and derivatives 0.984 Benzoic acid esters 0.978 Benzoic acid esters 0.978 Organic compounds; Alcohols and polyols; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Benzoic acid esters; Secondary alcohols; Benzene and substituted derivatives; Benzenoids; Cyclitols and derivatives; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 364.140 610 10.175 731129969194822658 731117837786963498 7045 +1 C23H28O7 [M + H]+ C23H29O7+ Shikimates and Phenylpropanoids 0.814 Lignans 0.673 Furanoid lignans 0.145 Benzenoids 0.862 Phenol ethers 0.647 Anisoles 0.666 Anisoles 0.666 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 417.192 611 10.177 731130021103529528 731117837828906542 7046 +1 C27H33NO6 [M + H]+ C27H34NO6+ Alkaloids 0.674 Tyrosine alkaloids 0.856 Isoquinoline alkaloids 0.605 Benzenoids 0.961 Phenol ethers 0.796 Anisoles 0.770 Anisoles 0.770 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 468.239 611 10.178 731129983317044312 731117837866655282 7047 +1 C27H33NO7 [M + H]+ C27H34NO7+ Alkaloids 0.549 Cyclic polyketides 0.203 Isoindole alkaloids 0.089 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.857 Alkyl aryl ethers 0.809 Alkyl aryl ethers 0.809 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 484.234 611 10.178 731129989486865620 731117837946347066 7049 +1 C23H28O7 [M + H3N + H]+ C23H32NO7+ Shikimates and Phenylpropanoids 0.992 Lignans 0.954 Furanoid lignans 0.415 Lignans, neolignans and related compounds 0.770 Furanoid lignans 0.574 Furanoid lignans 0.574 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 434.218 611 10.178 731130019715214876 731117837908598326 7048 +1 C19H29N3O6 [M + Na]+ C19H29N3NaO6+ Amino acids and Peptides 0.456 Linear polyketides 0.080 Dipeptides 0.050 Organoheterocyclic compounds 0.750 Heteroaromatic compounds 0.520 Heteroaromatic compounds 0.520 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 418.195 611 10.178 731130016598846970 731117837984095806 7050 +1 C16H19NO3 [M + H]+ C16H20NO3+ Alkaloids 0.212 Phenylpropanoids (C6-C3) 0.413 Piperidine alkaloids 0.091 Organoheterocyclic compounds 0.996 Benzodioxoles 0.994 Benzodioxoles 0.994 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 274.144 611 10.181 731129985485499530 731117838109924934 7053 +1 C22H26O6 [M + H]+ C22H27O6+ Shikimates and Phenylpropanoids 0.997 Lignans 0.996 Furanoid lignans 0.855 Lignans, neolignans and related compounds 0.852 Furanoid lignans 0.746 Furanoid lignans 0.746 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 387.181 611 10.182 731130051147329285 731117838156062282 7054 +1 C19H17NO5 [M + H]+ C19H18NO5+ Alkaloids 0.999 Tyrosine alkaloids 0.993 Aporphine alkaloids 0.782 Benzenoids 0.999 Phenanthrenes and derivatives 0.734 Phenanthrenes and derivatives 0.734 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Phenanthrenes and derivatives; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 340.118 611 10.182 731130056545398645 731117838193811022 7055 +1 C20H34O9 [M + H]+ C20H35O9+ Terpenoids 0.536 Monoterpenoids 0.688 Menthane monoterpenoids 0.526 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.970 Monosaccharides 0.901 Hexoses 0.609 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Styrenes; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Primary alcohols; Organooxygen compounds; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 419.227 611 10.184 731129991198141663 731117838273502806 7057 +1 C16H31F2N5O4 [M + Na]+ C16H31F2N5NaO4+ Alkaloids 0.759 Ornithine alkaloids 0.130 Phenylethylamines 0.106 Benzenoids 0.547 Benzene and substituted derivatives 0.563 Phenoxy compounds 0.510 Phenoxy compounds 0.510 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Alkyl fluorides; Carboxylic acid derivatives; Organofluorides; Benzene and substituted derivatives; Benzenoids; Alkyl halides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 418.223 611 10.184 731130308878923758 731117838231559762 7056 +1 C21H24O6 [M + Na]+ C21H24NaO6+ Shikimates and Phenylpropanoids 0.953 Flavonoids 0.190 Flavones 0.087 Organoheterocyclic compounds 0.813 Benzopyrans 0.562 1-benzopyrans 0.601 1-benzopyrans 0.601 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 395.147 611 10.186 731130002933804375 731117838474829406 7059 +1 C20H22O4 [M + H]+ C20H23O4+ Shikimates and Phenylpropanoids 0.956 Lignans 0.678 Chalcones 0.114 Organoheterocyclic compounds 0.820 Benzodioxoles 0.801 Benzodioxoles 0.801 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Benzodioxoles; Organooxygen compounds; Acetals; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 327.160 611 10.187 731129988811582664 731117838520966754 7060 +1 C21H24O6 [M + H3N + H]+ C21H28NO6+ Shikimates and Phenylpropanoids 0.994 Lignans 0.983 Furanoid lignans 0.555 Lignans, neolignans and related compounds 0.735 Lignans, neolignans and related compounds 0.735 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Acetals; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 390.192 611 10.188 731130049826123509 731117838596464234 7062 +3 C42H48O12 [M + H3N + H]+ C42H52NO12+ Polyketides 0.602 Lignans 0.772 Neolignans 0.206 Lignans, neolignans and related compounds 0.506 Lignans, neolignans and related compounds 0.506 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Lignans, neolignans and related compounds; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 762.349 611 10.189 731129994561973507 731117838638407278 7063 +1 C22H28O5 [M + Na]+ C22H28NaO5+ Shikimates and Phenylpropanoids 0.988 Lignans 0.958 Dibenzylbutane lignans 0.539 Lignans, neolignans and related compounds 0.765 Furanoid lignans 0.506 Furanoid lignans 0.506 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 395.184 611 10.190 731129995354696998 731117838671961714 7064 +1 C15H16FN3O5 [M + H]+ C15H17FN3O5+ Amino acids and Peptides 0.848 Small peptides 0.786 Dipeptides 0.223 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.996 Amino acids, peptides, and analogues 0.882 Amino acids and derivatives 0.879 N-acyl-alpha amino acids and derivatives 0.765 Organic compounds; Amino acids, peptides, and analogues; Halobenzenes; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Anilides; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Organofluorides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 338.116 611 10.190 731129992951360746 731117838713904758 7065 +1 C15H24N2O3 [M + Na]+ C15H24N2NaO3+ Alkaloids 0.822 Ornithine alkaloids 0.683 Pyrrolizidine alkaloids 0.118 Organic acids and derivatives 0.989 Carboxylic acids and derivatives 0.980 Amino acids, peptides, and analogues 0.686 Amino acids and derivatives 0.686 Amino acids and derivatives 0.686 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Amines; N-acylpyrrolidines; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 303.169 611 10.191 731129998559145277 731117838755847802 7066 +1 C23H29NO2 [M + H]+ C23H30NO2+ Alkaloids 0.976 Nicotinic acid alkaloids 0.772 Pyridine alkaloids 0.772 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.755 Alkyl aryl ethers 0.784 Alkyl aryl ethers 0.784 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Alkyl aryl ethers; Ethers; Organonitrogen compounds; Organooxygen compounds; Pyridinones; Hydropyridines; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 352.228 612 10.193 731130003000913250 731117838797790846 7067 +1 C22H28O6 [M + H3N + H]+ C22H32NO6+ Shikimates and Phenylpropanoids 0.998 Lignans 0.997 Furanoid lignans 0.797 Lignans, neolignans and related compounds 0.799 Lignans, neolignans and related compounds 0.799 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Phenylpropanes; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 406.223 612 10.193 731130014409420253 731117838881676934 7069 +1 C22H26O5 [M + H]+ C22H27O5+ Shikimates and Phenylpropanoids 0.998 Lignans 0.990 Furanoid lignans 0.745 Lignans, neolignans and related compounds 0.700 Lignans, neolignans and related compounds 0.700 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Acetals; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 371.186 612 10.193 731130140725080648 731117838839733890 7068 +1 C22H28O5 [M + H]+ C22H29O5+ Shikimates and Phenylpropanoids 0.999 Lignans 0.999 Furanoid lignans 0.927 Lignans, neolignans and related compounds 0.931 Furanoid lignans 0.811 Tetrahydrofuran lignans 0.699 7,7'-epoxylignans 0.705 7,7'-epoxylignans 0.705 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Phenylpropanes; 7,7'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 373.201 612 10.193 731129994700385552 731117838923619978 7070 +1 C32H34N2O6 [M + Na]+ C32H34N2NaO6+ Alkaloids 0.670 Nicotinic acid alkaloids 0.108 Pyridine alkaloids 0.109 Benzenoids 0.987 Benzene and substituted derivatives 0.861 Benzoic acids and derivatives 0.651 Benzoic acids and derivatives 0.651 Organic compounds; Organoheterocyclic compounds; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 565.232 612 10.193 731130127294919115 731117838957174414 7071 +1 C20H28N2O3 [M + H]+ C20H29N2O3+ Alkaloids 0.703 Lysine alkaloids 0.093 Piperidine alkaloids 0.045 Organic acids and derivatives 0.987 Carboxylic acids and derivatives 0.979 Amino acids, peptides, and analogues 0.861 Amino acids and derivatives 0.860 Amino acids and derivatives 0.860 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 345.218 612 10.196 731130023989210691 731117839003311762 7072 +1 C29H29NO6 [M + H]+ C29H30NO6+ Polyketides 0.499 Chromanes 0.371 Acridone alkaloids 0.193 Benzenoids 0.985 Phenol ethers 0.516 Phenol ethers 0.516 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 488.207 612 10.196 731130061058469778 731117839083003546 7074 +1 C14H12O3 [M + H]+ C14H13O3+ Shikimates and Phenylpropanoids 0.851 Styrylpyrones 0.453 Kavalactones and derivatives 0.455 Organoheterocyclic compounds 0.994 Benzodioxoles 0.972 Benzodioxoles 0.972 Organic compounds; Organoheterocyclic compounds; Aldehydes; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 229.086 612 10.198 731130146437722733 731117839120752286 7075 +1 C21H26N2O4 [M + H]+ C21H27N2O4+ Alkaloids 0.857 Lysine alkaloids 0.608 Piperidine alkaloids 0.689 Organoheterocyclic compounds 0.998 Benzodioxoles 0.994 Benzodioxoles 0.994 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 371.197 612 10.198 731130017479650820 731117839162695330 7076 +2 C17H23N3O4 [M + Na]+ C17H23N3NaO4+ Alkaloids 0.865 Pseudoalkaloids (transamidation) 0.137 Imidazole alkaloids 0.114 Organoheterocyclic compounds 0.983 Benzodioxoles 0.883 Benzodioxoles 0.883 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 356.158 612 10.199 731130008851967377 731117839200444070 7077 +1 C19H21NO4 [M + H]+ C19H22NO4+ Alkaloids 0.732 Lysine alkaloids 0.477 Piperidine alkaloids 0.324 Organoheterocyclic compounds 0.999 Benzodioxoles 0.995 Benzodioxoles 0.995 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; N-acylpyrrolidines; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 328.155 612 10.201 731130012131913136 731117839275941550 7079 +1 C32H38N2O9 [M + H]+ C32H39N2O9+ Alkaloids 0.428 Aromatic polyketides 0.201 Depsides and depsidones 0.103 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.997 Amino acids, peptides, and analogues 0.681 Amino acids and derivatives 0.678 Alpha amino acids and derivatives 0.782 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ketones; Alkyl aryl ethers; Anisoles; Lactams; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Pyrrolidones; Carboxylic acid esters; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Pyrrolidine-2-ones; Methyl esters; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 595.266 612 10.201 731130052665667355 731117839313690290 7080 +1 C24H33NO6 [M + H]+ C24H34NO6+ Amino acids and Peptides 0.422 Cyclic polyketides 0.491 Open-chain polyketides 0.059 Organic acids and derivatives 0.983 Carboxylic acids and derivatives 0.919 Amino acids, peptides, and analogues 0.514 Amino acids and derivatives 0.516 Amino acids and derivatives 0.516 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Ketones; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 432.239 612 10.202 731130055920447309 731117839351439030 7081 +1 C26H44N6O10 [M + H]+ C26H45N6O10+ Amino acids and Peptides 0.947 Oligopeptides 0.949 Cyclic peptides 0.614 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.997 Amino acids, peptides, and analogues 0.975 Peptides 0.811 Peptides 0.811 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Valine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 601.318 612 10.203 731130069577101388 731117839397576378 7082 +2 C29H43BN4O9 [M + H]+ C29H44BN4O9+ Polyketides 0.275 Oligopeptides 0.540 Depsipeptides 0.272 Organic acids and derivatives 0.983 Carboxylic acids and derivatives 0.857 Amino acids, peptides, and analogues 0.667 Amino acids and derivatives 0.657 Amino acids and derivatives 0.657 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Organometallic compounds; Carboxylic acid amides; Boronic acid derivatives; Carboxylic acid derivatives; Organometalloid compounds; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organoboron compounds; Organic salts; Organic oxides; Organic metalloid salts; Organic metal salts; Hydrocarbon derivatives; Organopnictogen compounds; Alkylboranes; Monoalkylboranes; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 602.321 612 10.205 731130032646254215 731117839435325118 7083 +1 C21H22O5 [M + H]+ C21H23O5+ Shikimates and Phenylpropanoids 0.998 Lignans 0.994 Furanoid lignans 0.728 Lignans, neolignans and related compounds 0.773 Lignans, neolignans and related compounds 0.773 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Acetals; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 355.154 612 10.205 731130061150744477 731117839481462466 7084 +5 C32H29N3O4 [M + Na]+ C32H29N3NaO4+ Alkaloids 0.964 Tryptophan alkaloids 0.591 Carboline alkaloids 0.090 Organoheterocyclic compounds 0.921 Indoles and derivatives 0.514 Indoles and derivatives 0.514 Organic compounds; Organoheterocyclic compounds; Pyrroles; Indoles and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 542.203 612 10.205 731130073045790838 731117839523405510 7085 +1 C18H17O5 [M + H]+ C18H18O5+ Shikimates and Phenylpropanoids 0.999 Flavonoids 0.602 Flavonols 0.119 Phenylpropanoids and polyketides 0.933 Isoflavonoids 0.513 Isoflavonoids 0.513 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Flavonoids; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Isoflavonoids; 1-benzopyrans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 314.115 612 10.206 731130030477799024 731117839565348554 7086 +1 C17H21NO3 [M + H]+ C17H22NO3+ Alkaloids 0.999 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 288.159 612 10.207 731130077537890486 731117839603097294 7087 +1 C32H43N5O5 [M + Na]+ C32H43N5NaO5+ Amino acids and Peptides 0.404 Oligopeptides 0.326 Cyclic peptides 0.182 Organic acids and derivatives 0.989 Carboxylic acids and derivatives 0.964 Amino acids, peptides, and analogues 0.905 Amino acids and derivatives 0.896 Alpha amino acids and derivatives 0.704 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Macrolactams; Alkyl aryl ethers; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 600.315 612 10.208 731130027562757723 731117839640846034 7088 +1 C32H34N2O6 [M + H]+ C32H35N2O6+ Shikimates and Phenylpropanoids 0.378 Lysine alkaloids 0.069 Simple coumarins 0.086 Organic acids and derivatives 0.992 Carboxylic acids and derivatives 0.980 Amino acids, peptides, and analogues 0.517 Amino acids and derivatives 0.519 Amino acids and derivatives 0.519 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Benzopyrans; Alkyl aryl ethers; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; 1-benzopyrans; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 543.250 613 10.210 731130055874309955 731117839682789078 7089 +1 C33H36N2O7 [M + Na]+ C33H36N2NaO7+ Alkaloids 0.692 Tyrosine alkaloids 0.569 Isoquinoline alkaloids 0.260 Benzenoids 0.990 Phenol ethers 0.725 Anisoles 0.580 Anisoles 0.580 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 595.242 613 10.212 731130089651040482 731117839716343514 7090 +1 C24H35NO4 [M + H]+ C24H36NO4+ Polyketides 0.551 Cyclic polyketides 0.280 Zearalenones 0.083 Benzenoids 0.784 Benzenoids 0.784 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 402.264 613 10.212 731130012660395451 731117839758286558 7091 +3 C33H37F2N7O4 [M + Na]+ C33H37F2N7NaO4+ Alkaloids 0.620 Small peptides 0.048 Tropane alkaloids 0.045 Organic acids and derivatives 0.994 Carboxylic acids and derivatives 0.992 Amino acids, peptides, and analogues 0.712 Amino acids and derivatives 0.705 Amino acids and derivatives 0.705 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Imidazoles; Benzoic acids and derivatives; Benzamides; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Azoles; Carboxylic acid amides; Alkyl fluorides; Carboxylic acid derivatives; Organofluorides; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Benzene and substituted derivatives; Benzenoids; Alkyl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 656.276 613 10.213 731130014593969645 731117839796035298 7092 +1 C33H36N2O7 [M + H]+ C33H37N2O7+ Shikimates and Phenylpropanoids 0.816 Flavonoids 0.335 Simple coumarins 0.375 Organic acids and derivatives 0.904 Carboxylic acids and derivatives 0.775 Amino acids, peptides, and analogues 0.569 Amino acids and derivatives 0.570 Amino acids and derivatives 0.570 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrans; Benzopyrans; Alkyl aryl ethers; Phenols; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Pyranones and derivatives; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; 1-benzopyrans; Aralkylamines; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 573.260 613 10.213 731130149537313411 731117839837978342 7093 +1 C15H17NO2 [M + H]+ C15H18NO2+ Alkaloids 0.443 Phenylpropanoids (C6-C3) 0.953 Cinnamic acid amides 0.899 Phenylpropanoids and polyketides 0.904 Cinnamic acids and derivatives 0.903 Cinnamic acids and derivatives 0.903 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 244.133 613 10.218 731130018045881871 731117839879921386 7094 +2 C17H18FN3O5 [M + K]+ C17H18FKN3O5+ Alkaloids 0.405 Anthranilic acid alkaloids 0.105 Quinazoline alkaloids 0.091 Organic acids and derivatives 0.928 Carboxylic acids and derivatives 0.906 Amino acids, peptides, and analogues 0.552 Amino acids and derivatives 0.554 Amino acids and derivatives 0.554 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Aryl fluorides; Fluorobenzenes; Monocarboxylic acids and derivatives; Carboxylic acids; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Aryl halides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 402.085 613 10.219 731130108806426977 731117840047693562 7098 +1 C18H17ClFN3O3 [M + Na]+ C18H17ClFN3NaO3+ Alkaloids 0.640 Anthranilic acid alkaloids 0.568 Quinazoline alkaloids 0.289 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.996 Amino acids, peptides, and analogues 0.876 Amino acids and derivatives 0.877 Alpha amino acids and derivatives 0.789 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Halobenzenes; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Aryl chlorides; Aryl fluorides; Chlorobenzenes; Fluorobenzenes; Monocarboxylic acids and derivatives; Carboxylic acids; Organochlorides; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 400.084 613 10.220 731130037629087400 731117840089636606 7099 +1 C23H26O7 [M + Na]+ C23H26NaO7+ Shikimates and Phenylpropanoids 0.974 Lignans 0.975 Dibenzocyclooctadienes lignans 0.287 Lignans, neolignans and related compounds 0.686 Lignans, neolignans and related compounds 0.686 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 437.158 613 10.220 731130026455461455 731117840127385346 7100 +4 C22H14N2O2S [M + Na]+ C22H14N2NaO2S+ Amino acids and Peptides 0.234 Flavonoids 0.020 Simple coumarins 0.060 Benzenoids 0.998 Naphthalenes 0.974 Naphthalenes 0.974 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Thiazoles; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 393.066 613 10.220 731130034181369493 731117840165134086 7101 +1 C20H23NO4 [M + H]+ C20H24NO4+ Alkaloids 0.787 Tyrosine alkaloids 0.927 Isoquinoline alkaloids 0.394 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.784 Alkyl aryl ethers 0.725 Alkyl aryl ethers 0.725 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Aralkylamines; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 342.170 613 10.224 731130038648303283 731117840274186002 7104 +1 C27H24O6 [M + H]+ C27H25O6+ Shikimates and Phenylpropanoids 0.999 Lignans 0.645 Neolignans 0.182 Lignans, neolignans and related compounds 0.608 Lignans, neolignans and related compounds 0.608 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Ethers; Phenylpropanoids and polyketides; Benzofurans; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 2-arylbenzofuran flavonoids; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 445.165 613 10.224 731130054972534578 731117840311934742 7105 +1 C33H45NO9 [M + Na]+ C33H45NNaO9+ Amino acids and Peptides 0.376 Macrolides 0.747 Open-chain polyketides 0.163 Lipids and lipid-like molecules 0.659 Lipids and lipid-like molecules 0.659 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 622.297 613 10.224 731130056146939738 731117840391626526 7107 +1 C18H16O4 [M + K]+ C18H16KO4+ Shikimates and Phenylpropanoids 0.992 Isoflavonoids 0.634 Pterocarpan 0.904 Phenylpropanoids and polyketides 0.796 Isoflavonoids 0.707 Isoflavans 0.836 Isoflavanols 0.856 Isoflavanols 0.856 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Phenols; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzenediols; Isoflavans; Isoflavanols; Benzene and substituted derivatives; Benzenoids; Isoflavonoids; 1-benzopyrans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 335.068 613 10.224 731130149386318456 731117840236437262 7103 +1 C18H16O4 [M + H]+ C18H17O4+ Shikimates and Phenylpropanoids 1.000 Coumarins 0.968 Simple coumarins 0.951 Phenylpropanoids and polyketides 0.975 Isoflavonoids 0.622 Isoflavonoids 0.622 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Benzopyrans; Alkyl aryl ethers; Phenols; Coumarins and derivatives; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Pyranones and derivatives; Benzenoids; Isoflavonoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 297.113 613 10.225 731130067635138569 731117841528282914 7108 +1 C32H43NO9 [M + Na]+ C32H43NNaO9+ Alkaloids 0.747 Tyrosine alkaloids 0.854 Isoquinoline alkaloids 0.256 Organic acids and derivatives 0.954 Carboxylic acids and derivatives 0.931 Amino acids, peptides, and analogues 0.768 Amino acids and derivatives 0.768 Amino acids and derivatives 0.768 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acid derivatives; Dialkyl ethers; Carboxylic acid esters; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 608.282 613 10.225 731130068734046242 731117841566031654 7109 +1 C18H21NO3 [M + H]+ C18H22NO3+ Alkaloids 0.995 Lysine alkaloids 0.997 Piperidine alkaloids 0.998 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 300.160 614 10.225 731130046512623316 731117841645723434 7110 +1 C25H33NO7 [M + H]+ C25H34NO7+ Alkaloids 0.703 Tyrosine alkaloids 0.671 Isoquinoline alkaloids 0.290 Benzenoids 0.938 Phenol ethers 0.723 Anisoles 0.720 Anisoles 0.720 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 460.234 614 10.225 731130045027839689 731117841696055086 7111 +2 C18H21NO3 [M + Na]+ C18H21NNaO3+ Alkaloids 0.887 Lysine alkaloids 0.312 Piperidine alkaloids 0.330 Benzenoids 0.975 Phenol ethers 0.608 Phenol ethers 0.608 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 322.142 614 10.226 731130132386804194 731117841737998130 7112 +1 C32H40N2O4 [M + H]+ C32H41N2O4+ Amino acids and Peptides 0.677 Linear polyketides 0.224 Open-chain polyketides 0.057 Organic acids and derivatives 0.981 Carboxylic acids and derivatives 0.956 Amino acids, peptides, and analogues 0.539 Amino acids and derivatives 0.533 Amino acids and derivatives 0.533 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 517.307 614 10.229 731130042070855358 731117841779941174 7113 +1 C13H22N3O5 [M + H]+ C13H23N3O5+ Alkaloids 0.693 Ornithine alkaloids 0.106 Piperidine alkaloids 0.059 Organoheterocyclic compounds 0.993 Pyrrolidines 0.568 Pyrrolidines 0.568 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 301.163 614 10.229 731130049759014634 731117841817689914 7114 +1 C14H13NO [M + H]+ C14H14NO+ Amino acids and Peptides 0.639 Phenylpropanoids (C6-C3) 0.940 Cinnamic acid amides 0.900 Phenylpropanoids and polyketides 0.965 Cinnamic acids and derivatives 0.902 Cinnamic acid amides 0.689 Cinnamic acid amides 0.689 Organic compounds; Organoheterocyclic compounds; Styrenes; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 212.108 614 10.230 731130133305356814 731117841859632958 7115 +1 C32H40N2O4 [M + Na]+ C32H40N2NaO4+ Alkaloids 0.905 Tyrosine alkaloids 0.341 Isoquinoline alkaloids 0.181 Benzenoids 0.923 Benzene and substituted derivatives 0.578 Benzene and substituted derivatives 0.578 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 539.289 614 10.233 731130056205660005 731117841905770306 7116 +1 C15H22FNO4 [M + K]+ C15H22FKNO4+ Amino acids and Peptides 0.432 Small peptides 0.608 Aminoacids 0.288 Organic acids and derivatives 0.980 Carboxylic acids and derivatives 0.974 Amino acids, peptides, and analogues 0.780 Amino acids and derivatives 0.781 Amino acids and derivatives 0.781 Organic compounds; Amino acids, peptides, and analogues; Halobenzenes; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Monocarboxylic acids and derivatives; Carboxylic acid esters; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 338.116 614 10.234 731130049033400031 731117841943519046 7117 +1 C14H19NO [M + H]+ C14H20NO+ Alkaloids 0.629 Ornithine alkaloids 0.296 Cinnamic acid amides 0.053 Organoheterocyclic compounds 0.978 Pyrrolidines 0.942 N-acylpyrrolidines 0.527 N-acylpyrrolidines 0.527 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; N-acylpyrrolidines; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 218.154 614 10.237 731130133968056878 731117841993850698 7118 +1 C35H40N2O6 [M + Na]+ C35H40N2NaO6+ Alkaloids 0.982 Tyrosine alkaloids 0.993 Isoquinoline alkaloids 0.896 Organoheterocyclic compounds 0.885 Tetrahydroisoquinolines 0.764 Tetrahydroisoquinolines 0.764 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Tetrahydroisoquinolines; Aralkylamines; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 607.279 614 10.238 731130069254139970 731117842031599438 7119 +1 C12H10O3 [M + H]+ C12H11O3+ Shikimates and Phenylpropanoids 0.882 Phenylpropanoids (C6-C3) 0.424 Cinnamic acids and derivatives 0.513 Organoheterocyclic compounds 0.958 Benzodioxoles 0.906 Benzodioxoles 0.906 Organic compounds; Organoheterocyclic compounds; Aldehydes; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 203.071 614 10.238 731130052418203408 731117842107096918 7121 +1 C14H14O5 [M + H]+ C14H15O5+ Polyketides 0.864 Naphthalenes 0.796 Naphthoquinones 0.374 Benzenoids 0.999 Phenol ethers 0.846 Anisoles 0.848 Anisoles 0.848 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organooxygen compounds; Monocarboxylic acids and derivatives; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 263.092 614 10.238 731130054242725671 731117842144845658 7122 +1 C19H17O6 [M + H]+ C19H18O6+ Shikimates and Phenylpropanoids 0.998 Flavonoids 0.698 Isoflavones 0.422 Phenylpropanoids and polyketides 0.987 Isoflavonoids 0.640 O-methylated isoflavonoids 0.523 7-O-methylated isoflavonoids 0.583 7-O-methylisoflavones 0.658 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavones; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Isoflavonoids; O-methylated flavonoids; O-methylated isoflavonoids; 3-O-methylated flavonoids; 7-O-methylated isoflavonoids; 7-O-methylisoflavones; 1-benzopyrans; Vinylogous esters; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; 3-methoxychromones; Chemical entities 342.110 614 10.238 731130063172399016 731117842182594398 7123 +1 C23H22O6 [M + H]+ C23H23O6+ Shikimates and Phenylpropanoids 0.999 Isoflavonoids 0.989 Rotenoids 0.874 Phenylpropanoids and polyketides 0.988 Isoflavonoids 0.989 Rotenoids 0.857 Rotenones 0.827 Rotenones 0.827 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Pyranones and derivatives; Isoflavones; Rotenoids; Phenol ethers; Benzenoids; Isoflavonoids; Isoflav-2-enes; 1-benzopyrans; Rotenones; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 395.150 614 10.238 731130187009225848 731117842224537442 7124 +1 C14H17NO [M + H]+ C14H18NO+ Alkaloids 0.618 Lysine alkaloids 0.701 Piperidine alkaloids 0.713 Phenylpropanoids and polyketides 0.461 Cinnamic acids and derivatives 0.604 Cinnamic acids and derivatives 0.604 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 216.139 614 10.239 731130069866508375 731117842312617834 7126 +1 C23H26O8 [M - H2O + H]+ C23H25O7+ Shikimates and Phenylpropanoids 0.997 Lignans 0.999 Furofuranoid lignans 0.692 Lignans, neolignans and related compounds 0.904 Furanoid lignans 0.944 Furofuran lignans 0.834 Furofuran lignans 0.834 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Acetals; Furofurans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 413.160 614 10.239 731130075755311253 731117842354560878 7127 +1 C23H26O8 [M + H]+ C23H27O8+ Shikimates and Phenylpropanoids 0.997 Lignans 0.999 Furofuranoid lignans 0.837 Lignans, neolignans and related compounds 0.919 Furanoid lignans 0.970 Furofuran lignans 0.905 Furofuran lignans 0.905 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Acetals; Furofurans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 431.171 614 10.240 731130065584123872 731117842396503922 7128 +1 C15H18O5 [M + H]+ C15H19O5+ Shikimates and Phenylpropanoids 0.738 Coumarins 0.751 Isocoumarins 0.535 Organoheterocyclic compounds 0.868 Benzopyrans 0.714 Benzopyrans 0.714 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organooxygen compounds; Secondary alcohols; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 279.123 615 10.243 731130075956637855 731117842622996354 7134 +1 C35H40N2O6 [M + H]+ C35H41N2O6+ Alkaloids 0.987 Lysine alkaloids 0.974 Piperidine alkaloids 0.993 Organoheterocyclic compounds 1.000 Benzodioxoles 0.994 Benzodioxoles 0.994 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 585.297 615 10.243 731130058403475335 731117842669133702 7135 +1 C15H24N2O3 [M + Na]+ C15H24N2NaO3+ Alkaloids 0.740 Ornithine alkaloids 0.729 Pyrrolizidine alkaloids 0.248 Organic acids and derivatives 0.978 Carboxylic acids and derivatives 0.965 Amino acids, peptides, and analogues 0.697 Amino acids and derivatives 0.696 Amino acids and derivatives 0.696 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Amines; N-acylpyrrolidines; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 303.168 615 10.249 731130066917912566 731117842711076746 7136 +1 C15H26O3 [M - H2O + H]+ C15H25O2+ Terpenoids 0.979 Sesquiterpenoids 0.939 Eudesmane sesquiterpenoids 0.236 Lipids and lipid-like molecules 0.734 Prenol lipids 0.636 Sesquiterpenoids 0.545 Sesquiterpenoids 0.545 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Cyclic alcohols and derivatives; Sesquiterpenoids; Secondary alcohols; Tertiary alcohols; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 237.185 615 10.251 731130064892063682 731117842748825486 7137 +1 C17H19NO5 [M + H]+ C17H20NO5+ Alkaloids 0.862 Lysine alkaloids 0.392 Piperidine alkaloids 0.466 Organoheterocyclic compounds 0.996 Piperidines 0.855 N-acylpiperidines 0.854 N-acylpiperidines 0.854 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl ketones; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 318.134 615 10.253 731130072869630057 731117842790768530 7138 +1 C21H27NO4S [M + H]+ C21H28NO4S+ Alkaloids 0.718 Lysine alkaloids 0.699 Piperidine alkaloids 0.821 Organoheterocyclic compounds 0.982 Benzodioxoles 0.987 Benzodioxoles 0.987 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Thioethers; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Sulfenyl compounds; Dialkylthioethers; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 390.174 615 10.254 731130170664022958 731117842832711574 7139 +1 C12H22N2O8 [M + H]+ C12H23N2O8+ Carbohydrates 0.613 Aminosugars and aminoglycosides 0.589 Aminosugars 0.222 Organic acids and derivatives 0.953 Carboxylic acids and derivatives 0.862 Amino acids, peptides, and analogues 0.601 Amino acids and derivatives 0.600 Amino acids and derivatives 0.600 Organic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acids; Monosaccharides; Secondary alcohols; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 323.145 615 10.255 731130069094756407 731117842870460314 7140 +1 C22H22O6 [M + H]+ C22H23O6+ Shikimates and Phenylpropanoids 0.996 Lignans 0.999 Furofuranoid lignans 0.424 Lignans, neolignans and related compounds 0.878 Furanoid lignans 0.814 Furofuran lignans 0.581 Furofuran lignans 0.581 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Acetals; Furofurans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 383.150 615 10.256 731130093417525485 731117842950152094 7141 +2 C31H34N6O3 [M + Na]+ C31H34N6NaO3+ Amino acids and Peptides 0.606 Oligopeptides 0.140 Cyclic peptides 0.024 Organic acids and derivatives 0.929 Carboxylic acids and derivatives 0.857 Amino acids, peptides, and analogues 0.710 Amino acids and derivatives 0.702 Amino acids and derivatives 0.702 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperazines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Diazinanes; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 561.261 615 10.258 731130171972645829 731117842987900834 7143 +1 C26H37NO8 [M + H]+ C26H38NO8+ Alkaloids 0.651 Tyrosine alkaloids 0.722 Isoquinoline alkaloids 0.157 Benzenoids 0.842 Phenol ethers 0.722 Anisoles 0.748 Anisoles 0.748 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 492.260 615 10.258 731130127806624214 731117843029843878 7144 +1 C20H27NO4 [M + Na]+ C20H27NNaO4+ Amino acids and Peptides 0.604 Tyrosine alkaloids 0.291 Piperidine alkaloids 0.040 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.691 Alkyl aryl ethers 0.588 Alkyl aryl ethers 0.588 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 368.184 616 10.259 731130068356558869 731117843067592618 7145 +1 C25H26N4O4 [M + K]+ C25H26KN4O4+ Alkaloids 0.953 Tryptophan alkaloids 0.687 Pyrroloquinoline alkaloids 0.142 Organoheterocyclic compounds 0.995 Indoles and derivatives 0.546 Indoles and derivatives 0.546 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Pyrroles; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 485.158 616 10.259 731130069900062812 731117843101147054 7146 +1 C24H30O8 [M + Na]+ C24H30NaO8+ Shikimates and Phenylpropanoids 0.979 Lignans 0.982 Dibenzocyclooctadienes lignans 0.400 Lignans, neolignans and related compounds 0.807 Furanoid lignans 0.572 Furanoid lignans 0.572 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Phenol ethers; Benzenoids; Furanoid lignans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 469.184 616 10.260 731130101277651249 731117843176644534 7148 +1 C18H15NO4 [M + H]+ C18H16NO4+ Alkaloids 0.994 Tyrosine alkaloids 0.740 Aporphine alkaloids 0.315 Benzenoids 0.997 Phenol ethers 0.953 Anisoles 0.958 Anisoles 0.958 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Lactams; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 310.108 616 10.260 731130101936156988 731117843214393274 7149 +1 C38H48N2O7 [M + H]+ C38H49N2O7+ Alkaloids 0.866 Tyrosine alkaloids 0.205 Isoquinoline alkaloids 0.177 Organic acids and derivatives 0.960 Carboxylic acids and derivatives 0.938 Amino acids, peptides, and analogues 0.783 Amino acids and derivatives 0.782 Amino acids and derivatives 0.782 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alcohols and polyols; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 645.354 616 10.261 731130111545307516 731117843260530622 7150 +1 C38H48N2O7 [M + Na]+ C38H48N2NaO7+ Alkaloids 0.497 Tyrosine alkaloids 0.316 Isoquinoline alkaloids 0.099 Benzenoids 0.916 Phenol ethers 0.618 Phenol ethers 0.618 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 667.336 616 10.262 731130068801155116 731117843294085058 7151 +1 C20H27NO4 [M + H]+ C20H28NO4+ Alkaloids 0.776 Lysine alkaloids 0.904 Piperidine alkaloids 0.934 Organoheterocyclic compounds 0.998 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 346.202 616 10.263 731130080079638733 731117843340222406 7152 +1 C29H30N2O5 [M + H]+ C29H31N2O5+ Alkaloids 0.775 Tryptophan alkaloids 0.263 Carboline alkaloids 0.033 Phenylpropanoids and polyketides 0.943 Cinnamic acids and derivatives 0.948 Cinnamic acids and derivatives 0.948 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrroles; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 487.223 616 10.263 731130098429718811 731117843382165450 7153 +1 C18H25NO3 [M + H]+ C18H26NO3+ Alkaloids 0.347 Pseudoalkaloids (transamidation) 0.205 Capsaicins and Capsaicinoids 0.124 Lipids and lipid-like molecules 0.852 Prenol lipids 0.539 Monoterpenoids 0.560 Monoterpenoids 0.560 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Furans; Alkyl aryl ethers; Anisoles; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Monoterpenoids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Fatty Acyls; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 304.191 616 10.264 731130074241167498 731117843424108494 7154 +1 C18H16O7 [M + H]+ C18H17O7+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.998 Flavonols 0.972 Phenylpropanoids and polyketides 0.998 Flavonoids 0.994 O-methylated flavonoids 0.993 3-O-methylated flavonoids 0.687 3-O-methylated flavonoids 0.687 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Phenols; Anisoles; Chromones; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavones; Benzene and substituted derivatives; Phenol ethers; Benzenoids; O-methylated flavonoids; 3-O-methylated flavonoids; 7-O-methylated flavonoids; 3'-O-methylated flavonoids; 4'-O-methylated flavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Phenoxy compounds; 3-methoxychromones; Chemical entities 345.097 616 10.265 731130132445524460 731117843466051538 7155 +1 C14H31N [M + H]+ C14H32N+ Fatty acids 0.956 Fatty acyls 0.772 Acetate-derived alkaloids 0.485 Organic nitrogen compounds 0.999 Organonitrogen compounds 0.997 Amines 0.813 Amines 0.813 Organic compounds; Organonitrogen compounds; Amines; Hydrocarbon derivatives; Organopnictogen compounds; Organic nitrogen compounds; Chemical entities 214.253 616 10.266 731130093597880568 731117843507994582 7156 +1 C24H30O8 [M + H3N + H]+ C24H34NO8+ Shikimates and Phenylpropanoids 0.999 Lignans 0.999 Furanoid lignans 0.884 Lignans, neolignans and related compounds 0.952 Furanoid lignans 0.946 Tetrahydrofuran lignans 0.635 7,7'-epoxylignans 0.735 7,7'-epoxylignans 0.735 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Furofurans; Dibenzylbutane lignans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 464.228 616 10.268 731130132814623224 731117843549937626 7157 +1 C17H17NO4 [M + H]+ C17H18NO4+ Alkaloids 0.993 Lysine alkaloids 0.999 Piperidine alkaloids 0.999 Organoheterocyclic compounds 1.000 Benzodioxoles 0.996 Benzodioxoles 0.996 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 300.124 616 10.269 731130119619342761 731117843587686366 7158 +1 C35H42N4O7S [M + K]+ C35H42KN4O7S+ Amino acids and Peptides 0.570 Oligopeptides 0.446 Cyclamides 0.186 Benzenoids 0.971 Benzene and substituted derivatives 0.914 Benzene and substituted derivatives 0.914 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 701.237 616 10.269 731130186128421996 731117843625435106 7159 +1 C24H28O8 [M + Na]+ C24H28NaO8+ Terpenoids 0.509 Diterpenoids 0.189 Quassinoids 0.242 Benzenoids 0.708 Benzenoids 0.708 Organic compounds; Organoheterocyclic compounds; Lactones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 467.168 616 10.269 731130134551065138 731117843709321194 7161 +1 C27H35N5O6 [M + Na]+ C27H35N5NaO6+ Amino acids and Peptides 0.833 Oligopeptides 0.963 Cyclic peptides 0.415 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.996 Amino acids, peptides, and analogues 0.990 Peptides 0.764 Peptides 0.764 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Pyrrolidinecarboxamides; Benzene and substituted derivatives; Alpha amino acid amides; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Valine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 548.248 616 10.269 731130163042972501 731117843663183846 7160 +1 C13H14O3 [M + H]+ C13H15O3+ Polyketides 0.349 Phenylpropanoids (C6-C3) 0.278 Cinnamic acids and derivatives 0.078 Benzenoids 0.981 Phenol ethers 0.900 Anisoles 0.881 Anisoles 0.881 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 219.102 616 10.269 731130102590468422 731117843747069934 7162 +1 C24H30O8 [M + H]+ C24H31O8+ Shikimates and Phenylpropanoids 0.993 Lignans 0.996 Furanoid lignans 0.712 Lignans, neolignans and related compounds 0.916 Furanoid lignans 0.909 Tetrahydrofuran lignans 0.547 7,7'-epoxylignans 0.617 7,7'-epoxylignans 0.617 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Furofurans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 447.202 616 10.271 731130230332192315 731117843826761714 7163 +1 C21H25NO3 [M + H]+ C21H26NO3+ Alkaloids 0.948 Lysine alkaloids 0.988 Piperidine alkaloids 0.995 Organoheterocyclic compounds 0.997 Piperidines 0.990 N-acylpiperidines 0.985 N-acylpiperidines 0.985 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 340.191 616 10.272 731130258471778018 731117843868704758 7165 +1 C36H42N2O6 [M + H]+ C36H43N2O6+ Alkaloids 0.957 Tyrosine alkaloids 0.787 Isoquinoline alkaloids 0.521 Organic acids and derivatives 0.924 Carboxylic acids and derivatives 0.884 Amino acids, peptides, and analogues 0.644 Amino acids and derivatives 0.644 Amino acids and derivatives 0.644 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 599.312 616 10.272 731130231837947474 731117843906453498 7166 +1 C20H31N3O7 [M + Na]+ C20H31N3NaO7+ Alkaloids 0.672 Linear polyketides 0.060 Imidazole alkaloids 0.022 Organic oxygen compounds 1.000 Organooxygen compounds 0.998 Ethers 0.693 Alkyl aryl ethers 0.566 Alkyl aryl ethers 0.566 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 448.205 616 10.274 731130397559094273 731117843948396542 7167 +1 C18H23NO4 [M + H]+ C18H24NO4+ Alkaloids 0.992 Lysine alkaloids 0.988 Piperidine alkaloids 0.991 Organoheterocyclic compounds 0.999 Benzodioxoles 0.968 Benzodioxoles 0.968 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 318.171 617 10.275 731130114267410835 731117843990339586 7168 +1 C31H34N2O7 [M + Na]+ C31H34N2NaO7+ Alkaloids 0.754 Tyrosine alkaloids 0.379 Isoquinoline alkaloids 0.096 Organic acids and derivatives 0.886 Carboxylic acids and derivatives 0.800 Amino acids, peptides, and analogues 0.541 Amino acids and derivatives 0.540 Amino acids and derivatives 0.540 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 569.227 617 10.276 731130095657283846 731117844107780106 7170 +1 C22H35NO2 [M + H]+ C22H36NO2+ Alkaloids 0.808 Fatty amides 0.405 Piperidine alkaloids 0.151 Benzenoids 0.947 Phenols 0.677 1-hydroxy-2-unsubstituted benzenoids 0.724 1-hydroxy-2-unsubstituted benzenoids 0.724 Organic compounds; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 346.274 617 10.276 731130107237757265 731117844032282630 7169 +1 C31H34N2O7 [M + H]+ C31H35N2O7+ Amino acids and Peptides 0.551 Coumarins 0.056 Simple coumarins 0.038 Organoheterocyclic compounds 0.974 Pyrrolidines 0.652 Phenylpyrrolidines 0.535 Phenylpyrrolidines 0.535 Organic compounds; Organoheterocyclic compounds; Pyrroles; Ketones; Alkyl aryl ethers; Enols; Lactams; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenylpyrrolidines; Phenol ethers; Benzenoids; Pyrrolidine-2-ones; Vinylogous acids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 547.244 617 10.276 731130098966589734 731117844149723150 7172 +1 C22H24O6 [M + H]+ C22H25O6+ Shikimates and Phenylpropanoids 0.962 Lignans 0.390 Chalcones 0.119 Benzenoids 0.995 Phenol ethers 0.846 Anisoles 0.852 Anisoles 0.852 Organic compounds; Ketones; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Phenylpropanoids and polyketides; Benzoyl derivatives; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl ketones; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 385.165 617 10.277 731130146047652450 731117844191666194 7173 +1 C22H26O6 [M + H]+ C22H27O6+ Shikimates and Phenylpropanoids 0.989 Lignans 0.991 Furanoid lignans 0.572 Lignans, neolignans and related compounds 0.794 Lignans, neolignans and related compounds 0.794 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 387.181 617 10.277 731130151965815455 731117844233609238 7174 +1 C23H26O7 [M + H]+ C23H27O7+ Shikimates and Phenylpropanoids 0.930 Lignans 0.931 Dibenzocyclooctadienes lignans 0.721 Lignans, neolignans and related compounds 0.772 Dibenzocyclooctadiene lignans 0.792 Dibenzocyclooctadiene lignans 0.792 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Benzodioxoles; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Lignans, neolignans and related compounds; Dibenzocyclooctadiene lignans; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 415.176 617 10.278 731130236216800889 731117844313301022 7176 +1 C21H20O5 [M + H]+ C21H21O5+ Shikimates and Phenylpropanoids 0.987 Isoflavonoids 0.280 Isoflavones 0.060 Benzenoids 0.995 Phenol ethers 0.634 Anisoles 0.612 Anisoles 0.612 Organic compounds; Organoheterocyclic compounds; Furans; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 353.139 617 10.279 731130323500267538 731117844351049762 7177 +1 C21H22O5 [M + H]+ C21H23O5+ Shikimates and Phenylpropanoids 0.988 Lignans 0.288 Biaryl type diarylheptanoids 0.066 Lignans, neolignans and related compounds 0.562 Lignans, neolignans and related compounds 0.562 Organic compounds; Organoheterocyclic compounds; Furans; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Phenylpropanoids and polyketides; Benzofurans; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 2-arylbenzofuran flavonoids; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 355.154 617 10.280 731130160551555875 731117844388798502 7178 +1 C13H16O4 [M + H]+ C13H17O4+ Polyketides 0.375 Phenylpropanoids (C6-C3) 0.858 Cinnamic acids and derivatives 0.811 Benzenoids 0.983 Phenol ethers 0.937 Anisoles 0.904 Anisoles 0.904 Organic compounds; Lipids and lipid-like molecules; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methyl esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 237.112 617 10.280 731130196790342870 731117844434935850 7179 +1 C21H20O4 [M + H]+ C21H21O4+ Shikimates and Phenylpropanoids 0.965 Flavonoids 0.527 Flavanones 0.141 Organoheterocyclic compounds 0.778 Benzopyrans 0.489 1-benzopyrans 0.516 1-benzopyrans 0.516 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzene and substituted derivatives; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 337.144 617 10.283 731130110287016299 731117844472684590 7180 +1 C22H24O7 [M + H]+ C22H25O7+ Shikimates and Phenylpropanoids 0.998 Lignans 0.996 Dibenzocyclooctadienes lignans 0.755 Lignans, neolignans and related compounds 0.680 Lignans, neolignans and related compounds 0.680 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 401.160 617 10.286 731130164582282080 731117844518821938 7181 +1 C24H26O7 [M + H]+ C24H27O7+ Shikimates and Phenylpropanoids 0.980 Diarylheptanoids 0.530 Furofuranoid lignans 0.142 Lignans, neolignans and related compounds 0.508 Lignans, neolignans and related compounds 0.508 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 427.174 617 10.287 731130173507761120 731117844657233978 7183 +1 C22H28O7 [M + H3N + H]+ C22H32NO7+ Shikimates and Phenylpropanoids 0.987 Lignans 0.997 Furofuranoid lignans 0.639 Lignans, neolignans and related compounds 0.918 Furanoid lignans 0.820 Furofuran lignans 0.572 Furofuran lignans 0.572 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 422.218 617 10.287 731130348502513956 731117844560764982 7182 +1 C22H24O5 [M + H]+ C22H25O5+ Shikimates and Phenylpropanoids 0.986 Lignans 0.753 Dibenzylbutane lignans 0.143 Lignans, neolignans and related compounds 0.516 Lignans, neolignans and related compounds 0.516 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 369.170 617 10.288 731130172316578767 731117844703371326 7185 +1 C17H19NO3 [M + H]+ C17H20NO3+ Alkaloids 0.998 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Alkaloids and derivatives 0.502 Alkaloids and derivatives 0.502 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 286.144 617 10.288 731130349555284293 731117844753702978 7186 +1 C35H41N3O7 [M + K]+ C35H41KN3O7+ Amino acids and Peptides 0.223 Nucleosides 0.034 Dipeptides 0.028 Benzenoids 1.000 Triphenyl compounds 0.537 Triphenyl compounds 0.537 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Benzamides; Hippuric acids and derivatives; Phenethylamines; Amphetamines and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Fatty Acyls; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Phenylalanine and derivatives; Triphenyl compounds; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 654.261 617 10.288 731130180608717847 731117844829200458 7188 +1 C22H27NO8S [M + K]+ C22H27KNO8S+ Polyketides 0.297 Tyrosine alkaloids 0.034 Phenylalanine-derived alkaloids 0.013 Benzenoids 0.995 Benzene and substituted derivatives 0.938 Benzenesulfonamides 0.760 Benzenesulfonamides 0.760 Organic compounds; Organosulfur compounds; Benzenesulfonamides; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organosulfonic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Sulfonyls; Organosulfonamides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aminosulfonyl compounds; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Benzenesulfonyl compounds; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 504.108 617 10.289 731130157275804382 731117844871143502 7189 +1 C19H21NO4 [M + H]+ C19H22NO4+ Alkaloids 0.678 Lysine alkaloids 0.464 Piperidine alkaloids 0.346 Organoheterocyclic compounds 1.000 Benzodioxoles 0.994 Benzodioxoles 0.994 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; N-acylpyrrolidines; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 328.155 617 10.290 731130118566572446 731117844984389722 7192 +1 C21H28O7 [M + C2H3N + H]+ C23H32NO7+ Shikimates and Phenylpropanoids 0.983 Lignans 0.947 Furofuranoid lignans 0.624 Lignans, neolignans and related compounds 0.655 Furanoid lignans 0.606 Furanoid lignans 0.606 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 434.218 617 10.291 731130153735811758 731117845026332766 7193 +3 C29H33FN6O5 [M + K]+ C29H33FKN6O5+ Carbohydrates 0.449 Nucleosides 0.313 Purine nucleosides 0.338 Organic acids and derivatives 0.757 Carboxylic acids and derivatives 0.778 Amino acids, peptides, and analogues 0.698 Amino acids and derivatives 0.696 Amino acids and derivatives 0.696 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrimidines and pyrimidine derivatives; Imidazoles; Alcohols and polyols; Purines and purine derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Nucleosides, nucleotides, and analogues; Organooxygen compounds; Amino acids and derivatives; Azoles; Aryl fluorides; Fluorobenzenes; Aminopyrimidines and derivatives; Diazines; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Substituted imidazoles; N-substituted imidazoles; Benzenoids; Amines; Primary amines; Aryl halides; 6-aminopurines; Imidolactams; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 603.211 618 10.292 731130133414408730 731117845177327726 7197 +1 C26H25NO8 [M + H]+ C26H26NO8+ Alkaloids 0.275 Macrolides 0.098 Pyridine alkaloids 0.042 Benzenoids 0.933 Phenols 0.543 1-hydroxy-2-unsubstituted benzenoids 0.542 1-hydroxy-2-unsubstituted benzenoids 0.542 Organic compounds; Organoheterocyclic compounds; Ketones; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Vinylogous acids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 480.166 618 10.292 731130156256588489 731117845139578986 7196 +1 C31H36N2O8 [M + Na]+ C31H36N2NaO8+ Alkaloids 0.446 Tyrosine alkaloids 0.089 Acridone alkaloids 0.054 Benzenoids 0.940 Phenol ethers 0.707 Anisoles 0.738 Anisoles 0.738 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 587.237 618 10.292 731130157481325291 731117845215076466 7198 +1 C24H35NO7 [M + H]+ C24H36NO7+ Amino acids and Peptides 0.468 Macrolides 0.721 3-Spirotetramic acids 0.293 Benzenoids 0.573 Benzene and substituted derivatives 0.522 Benzene and substituted derivatives 0.522 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 450.249 618 10.292 731130162132808520 731117845252825206 7199 +1 C31H36N2O8 [M + H]+ C31H37N2O8+ Polyketides 0.317 Macrolides 0.584 Cytochalasan alkaloids 0.128 Benzenoids 0.836 Benzene and substituted derivatives 0.536 Benzene and substituted derivatives 0.536 Organic compounds; Organoheterocyclic compounds; Lactones; Ketones; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 565.255 618 10.293 731130133850616356 731117845328322686 7201 +1 C20H22O5 [M + H]+ C20H23O5+ Shikimates and Phenylpropanoids 0.998 Lignans 0.607 Chalcones 0.307 Benzenoids 0.999 Phenols 0.918 Benzenediols 0.807 Catechols 0.678 Catechols 0.678 Organic compounds; Ketones; Alkyl aryl ethers; Phenols; Catechols; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzenediols; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 343.154 618 10.293 731130176628323318 731117845290573946 7200 +1 C21H24O5 [M + H]+ C21H25O5+ Shikimates and Phenylpropanoids 0.997 Lignans 0.851 Furanoid lignans 0.411 Benzenoids 0.996 Phenol ethers 0.921 Anisoles 0.939 Anisoles 0.939 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 357.170 618 10.294 731130151336669838 731117845366071426 7202 +1 C18H17NO3 [M + H]+ C18H18NO3+ Alkaloids 0.152 Ornithine alkaloids 0.081 Cinnamic acid amides 0.035 Organoheterocyclic compounds 0.998 Benzofurans 0.608 Benzofurans 0.608 Organic compounds; Organoheterocyclic compounds; Furans; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzofurans; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 296.129 618 10.294 731130154482397884 731117845403820166 7203 +1 C19H20NO4 [M + H]+ C19H21NO4+ Shikimates and Phenylpropanoids 0.594 Coumarins 0.265 Simple coumarins 0.184 Organoheterocyclic compounds 0.993 Benzopyrans 0.664 1-benzopyrans 0.670 1-benzopyrans 0.670 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organonitrogen compounds; Organooxygen compounds; Pyranones and derivatives; Carbonyl compounds; Trialkylamines; Phenol ethers; Benzenoids; Tertiary amines; 1-benzopyrans; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 327.148 618 10.294 731130219234063874 731117845445763210 7204 +1 C13H23N2O3S [M + H]+ C13H24N2O3S+ Alkaloids 0.972 Lysine alkaloids 0.991 Piperidine alkaloids 0.994 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Thioethers; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Sulfenyl compounds; Dialkylthioethers; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 288.150 618 10.294 731130224384669220 731117845491900558 7205 +1 C13H12O3 [M + H]+ C13H13O3+ Shikimates and Phenylpropanoids 0.798 Coumarins 0.384 Naphthalenes and derivatives 0.194 Benzenoids 0.999 Phenol ethers 0.895 Anisoles 0.883 Anisoles 0.883 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 217.086 618 10.295 731130165207233399 731117845609341082 7208 +3 C10H19N7OS [M + K]+ C10H19KN7OS+ Alkaloids 0.748 Histidine alkaloids 0.445 Imidazole alkaloids 0.446 Organoheterocyclic compounds 0.984 Azoles 0.680 Azoles 0.680 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Thioethers; Amines; Dialkylthioethers; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 324.100 618 10.295 731130166809457551 731117845647089822 7209 +1 C29H32O7 [M + Na]+ C29H32NaO7+ Shikimates and Phenylpropanoids 0.973 Flavonoids 0.724 Chalcones 0.797 Phenylpropanoids and polyketides 0.880 Linear 1,3-diarylpropanoids 0.676 Chalcones and dihydrochalcones 0.688 Chalcones and dihydrochalcones 0.688 Organic compounds; Styrenes; Ketones; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Cinnamic acids and derivatives; Benzenediols; Chalcones and dihydrochalcones; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Linear 1,3-diarylpropanoids; Aryl ketones; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 515.205 618 10.296 731130157670068981 731117845722587302 7211 +3 C19H15N3O4 [M + K]+ C19H15KN3O4+ Alkaloids 0.918 Anthranilic acid alkaloids 0.787 Quinazoline alkaloids 0.311 Benzenoids 0.988 Benzene and substituted derivatives 0.624 Benzene and substituted derivatives 0.624 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Monocarboxylic acids and derivatives; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 388.069 618 10.296 731130262380869370 731117845684838562 7210 +1 C28H29NO7 [M + H]+ C28H30NO7+ Alkaloids 0.236 Tyrosine alkaloids 0.674 Cinnamic acid amides 0.353 Benzenoids 0.999 Benzene and substituted derivatives 0.973 Benzoic acids and derivatives 0.535 Benzoic acids and derivatives 0.535 Organic compounds; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 492.203 618 10.297 731130291225098134 731117845806473390 7213 +1 C12H8O3 [M + H]+ C12H9O3+ Shikimates and Phenylpropanoids 0.799 Styrylpyrones 0.283 Kavalactones and derivatives 0.286 Organoheterocyclic compounds 0.994 Benzodioxoles 0.980 Benzodioxoles 0.980 Organic compounds; Organoheterocyclic compounds; Styrenes; Aldehydes; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 201.055 618 10.298 731130169091158947 731117845848416434 7214 +1 C22H24O7 [M + Na]+ C22H24NaO7+ Shikimates and Phenylpropanoids 0.979 Xanthones 0.703 Plant xanthones 0.820 Organoheterocyclic compounds 0.991 Benzopyrans 0.983 1-benzopyrans 0.985 Dibenzopyrans 0.774 Xanthones 0.802 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Phenols; Anisoles; Chromones; Xanthenes; Xanthones; Ethers; Organic acids and derivatives; Organooxygen compounds; Pyranones and derivatives; Phenol ethers; Benzenoids; Dibenzopyrans; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 423.142 618 10.298 731130263035180803 731117845886165174 7215 +2 C20H23N5O3 [M + Na]+ C20H23N5NaO3+ Alkaloids 0.857 Histidine alkaloids 0.134 Other indole diketopiperazine alkaloids 0.169 Benzenoids 0.928 Phenol ethers 0.693 Anisoles 0.625 Anisoles 0.625 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Azoles; Phenol ethers; Benzenoids; Amines; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 404.169 618 10.298 731130195892761793 731117846037160134 7219 +1 C19H18O7 [M + H]+ C19H19O7+ Shikimates and Phenylpropanoids 0.715 Aromatic polyketides 0.330 Depsides and depsidones 0.497 Benzenoids 0.999 Phenol ethers 0.869 Anisoles 0.828 Anisoles 0.828 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl ketones; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 359.113 618 10.298 731130196421244107 731117845999411394 7218 +1 C13H14O4 [M + H]+ C13H15O4+ Shikimates and Phenylpropanoids 0.938 Styrylpyrones 0.985 Kavalactones and derivatives 0.985 Phenylpropanoids and polyketides 0.454 Kavalactones 0.678 Kavalactones 0.678 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Kavalactones; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 235.097 618 10.298 731130351950231899 731117845923913914 7216 +1 C23H28O6 [M + H]+ C23H29O6+ Shikimates and Phenylpropanoids 0.997 Lignans 0.996 Dibenzocyclooctadienes lignans 0.610 Lignans, neolignans and related compounds 0.834 Lignans, neolignans and related compounds 0.834 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 401.196 618 10.299 731130239433832085 731117846154600654 7222 +1 C11H12O4 [M + H]+ C11H13O4+ Polyketides 0.547 Phenylpropanoids (C6-C3) 0.295 Cinnamic acids and derivatives 0.142 Benzenoids 0.902 Phenol ethers 0.812 Anisoles 0.806 Anisoles 0.806 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 209.081 618 10.299 731130157149975252 731117846196543698 7223 +1 C14H16O4 [M + H]+ C14H17O4+ Shikimates and Phenylpropanoids 0.900 Coumarins 0.810 Simple coumarins 0.176 Organoheterocyclic compounds 0.894 Benzopyrans 0.774 1-benzopyrans 0.771 1-benzopyrans 0.771 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 249.112 618 10.300 731130166180311938 731117846234292438 7224 +1 C21H20O6 [M + H]+ C21H21O6+ Shikimates and Phenylpropanoids 0.976 Lignans 0.467 Arylnaphthalene and aryltetralin lignans 0.132 Organoheterocyclic compounds 0.976 Benzodioxoles 0.894 Benzodioxoles 0.894 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 369.134 618 10.300 731130216977528278 731117846276235482 7225 +1 C38H36F3N3O4 [M + H]+ C38H37F3N3O4+ Amino acids and Peptides 0.567 Small peptides 0.434 Dipeptides 0.138 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.906 Amino acids and derivatives 0.901 N-acyl-alpha amino acids and derivatives 0.779 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Benzoic acids and derivatives; Benzamides; Hippuric acids and derivatives; Phenethylamines; Amphetamines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Anilides; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Alkyl fluorides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Organofluorides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Phenol ethers; Benzenoids; Alkyl halides; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Trifluoromethylbenzenes; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Benzanilides; Phenoxy compounds; Chemical entities 656.276 618 10.301 731130160425726746 731117846313984222 7226 +1 C31H41NO9 [M + Na]+ C31H41NNaO9+ Alkaloids 0.550 Tyrosine alkaloids 0.799 Isoquinoline alkaloids 0.144 Benzenoids 0.569 Benzenoids 0.569 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 594.266 618 10.301 731130179346232333 731117846351732962 7227 +1 C14H14O3 [M + H]+ C14H15O3+ Shikimates and Phenylpropanoids 0.745 Naphthalenes 0.286 Kavalactones and derivatives 0.231 Benzenoids 0.993 Phenol ethers 0.520 Phenol ethers 0.520 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organooxygen compounds; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 231.102 618 10.302 731130160161485574 731117846389481702 7228 +1 C28H30N2O4 [M + H]+ C28H31N2O4+ Shikimates and Phenylpropanoids 0.639 Flavonoids 0.329 Chalcones 0.135 Organoheterocyclic compounds 0.933 Benzopyrans 0.450 1-benzopyrans 0.519 1-benzopyrans 0.519 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; 1-benzopyrans; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 459.229 618 10.303 731130174224987115 731117846427230442 7229 +1 C21H22O6 [M + H]+ C21H23O6+ Shikimates and Phenylpropanoids 0.990 Lignans 0.966 Furanoid lignans 0.716 Organoheterocyclic compounds 0.979 Benzodioxoles 0.977 Benzodioxoles 0.977 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Benzenoids; Cyclic ketones; Vinylogous esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 371.149 618 10.304 731130212334433717 731117846469173486 7230 +1 C20H20O5 [M + Na]+ C20H20NaO5+ Shikimates and Phenylpropanoids 0.942 Coumarins 0.420 Furocoumarins 0.065 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.704 Alkyl aryl ethers 0.625 Alkyl aryl ethers 0.625 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 363.121 618 10.306 731130161210061619 731117846506922226 7231 +1 C20H20O5 [M + H]+ C20H21O5+ Shikimates and Phenylpropanoids 0.997 Lignans 0.992 Furanoid lignans 0.738 Lignans, neolignans and related compounds 0.725 Lignans, neolignans and related compounds 0.725 Organic compounds; Organoheterocyclic compounds; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 341.139 619 10.309 731130218915296759 731117846548865270 7232 +1 C17H15O5 [M + H]+ C17H16O5+ Shikimates and Phenylpropanoids 0.980 Flavonoids 0.743 Open-chained neoflavonoids 0.707 Organoheterocyclic compounds 0.730 Benzopyrans 0.488 1-benzopyrans 0.515 1-benzopyrans 0.515 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 300.100 619 10.309 731130168793363352 731117846590808314 7233 +1 C19H16O4 [M + H]+ C19H17O4+ Shikimates and Phenylpropanoids 0.993 Lignans 0.658 Minor lignans 0.247 Organoheterocyclic compounds 0.998 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 309.113 619 10.309 731130171809067961 731117846628557054 7234 +1 C43H46O13 [M + Na]+ C43H46NaO13+ Shikimates and Phenylpropanoids 0.949 Flavonoids 0.626 Flavones 0.409 Phenylpropanoids and polyketides 0.859 Flavonoids 0.745 O-methylated flavonoids 0.510 4'-O-methylated flavonoids 0.524 4'-O-methylated flavonoids 0.524 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Flavones; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; O-methylated flavonoids; 4'-O-methylated flavonoids; 1-benzopyrans; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 793.283 619 10.313 731130182198359075 731117846666305794 7235 +1 C20H18O5 [M + H]+ C20H19O5+ Shikimates and Phenylpropanoids 0.985 Lignans 0.650 Furocoumarins 0.201 Organoheterocyclic compounds 0.996 Benzodioxoles 0.992 Benzodioxoles 0.992 Organic compounds; Organoheterocyclic compounds; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Benzenoids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 339.123 619 10.316 731130198132520172 731117846745997578 7237 +1 C21H22O6 [M + Na]+ C21H22NaO6+ Shikimates and Phenylpropanoids 0.989 Lignans 0.633 Dibenzylbutane lignans 0.136 Organoheterocyclic compounds 0.949 Benzodioxoles 0.900 Benzodioxoles 0.900 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Ethers; Phenylpropanoids and polyketides; Benzodioxoles; Organooxygen compounds; Acetals; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 393.132 619 10.316 731130226054002224 731117846783746318 7238 +2 C16H15NO2 [M + Na]+ C16H15NNaO2+ Alkaloids 0.962 Anthranilic acid alkaloids 0.445 Acridone alkaloids 0.286 Benzenoids 0.994 Benzenoids 0.994 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 276.100 619 10.320 731130182437434414 731117846817300754 7239 +1 C35H45N7O9 [M + Na]+ C35H45N7NaO9+ Amino acids and Peptides 0.542 Tyrosine alkaloids 0.086 Linear peptides 0.129 Benzenoids 0.976 Phenol ethers 0.565 Anisoles 0.711 Anisoles 0.711 Organic compounds; Alkyl aryl ethers; Anisoles; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 730.313 619 10.320 731130190259811485 731117846859243798 7240 +1 C15H14O [M + H]+ C15H15O+ Shikimates and Phenylpropanoids 0.973 Phenylpropanoids (C6-C3) 0.674 Monomeric stilbenes 0.715 Benzenoids 0.996 Phenol ethers 0.731 Anisoles 0.668 Anisoles 0.668 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 211.112 619 10.322 731130200087065875 731117846892798234 7241 +1 C13H12F2N2O5 [M + K]+ C13H12F2KN2O5+ Alkaloids 0.398 Small peptides 0.170 Dipeptides 0.017 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.994 Amino acids, peptides, and analogues 0.573 Amino acids and derivatives 0.570 Alpha amino acids and derivatives 0.579 Organic compounds; Amino acids, peptides, and analogues; Halobenzenes; Nitrobenzenes; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Monocarboxylic acids and derivatives; Organic nitro compounds; Carboxylic acid esters; Organic oxoazanium compounds; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl halides; Methyl esters; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Propargyl-type 1,3-dipolar organic compounds; Organic salts; Organic oxides; C-nitro compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Nitroaromatic compounds; Organic nitrogen compounds; Chemical entities 353.035 619 10.324 731130183163049016 731117846972490018 7243 +1 C13H17ClN2O [M + H]+ C13H18ClN2O+ Alkaloids 0.870 Ornithine alkaloids 0.304 Dipeptides 0.022 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.852 Amino acids and derivatives 0.851 Amino acids and derivatives 0.851 Organic compounds; Amino acids, peptides, and analogues; Halobenzenes; Benzoic acids and derivatives; Benzamides; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Aryl chlorides; Carboxylic acid derivatives; Chlorobenzenes; Organochlorides; Secondary carboxylic acid amides; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aryl halides; Halobenzoic acids and derivatives; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 253.111 619 10.324 731130184937239630 731117846934741278 7242 +1 C16H15NO2 [M + H]+ C16H16NO2+ Alkaloids 0.590 Flavonoids 0.326 Chalcones 0.220 Benzenoids 0.999 Benzene and substituted derivatives 0.995 Anilides 0.922 Aromatic anilides 0.674 Benzanilides 0.682 Organic compounds; Ketones; Benzoic acids and derivatives; Benzamides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Anilides; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl ketones; Organic oxides; Hydrocarbon derivatives; Phenylketones; Aryl-phenylketones; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Aromatic anilides; Benzanilides; Chemical entities 254.118 619 10.325 731130185222452313 731117847047987498 7245 +1 C18H21NO4 [M + H]+ C18H22NO4+ Alkaloids 0.996 Lysine alkaloids 0.998 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.978 Benzodioxoles 0.978 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 316.155 619 10.325 731130205166368098 731117847010238758 7244 +1 C35H38N2O6 [M + H]+ C35H39N2O6+ Alkaloids 0.989 Lysine alkaloids 0.970 Piperidine alkaloids 0.985 Organoheterocyclic compounds 1.000 Benzodioxoles 0.996 Benzodioxoles 0.996 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 583.281 619 10.325 731130208819606940 731117847089930542 7246 +1 C36H40N2O6 [M + Na]+ C36H40N2NaO6+ Alkaloids 0.974 Tyrosine alkaloids 0.989 Isoquinoline alkaloids 0.923 Organic oxygen compounds 1.000 Organooxygen compounds 0.998 Ethers 0.885 Diarylethers 0.804 Diarylethers 0.804 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Diarylethers; Tetrahydroisoquinolines; Aralkylamines; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 619.278 620 10.325 731130186124227685 731117847127679282 7247 +1 C23H35NO2 [M + H]+ C23H36NO2+ Fatty acids 0.988 Fatty amides 0.992 N-acyl amines 0.991 Lipids and lipid-like molecules 0.979 Fatty Acyls 0.970 Fatty amides 0.981 N-acyl amines 0.971 N-acyl amines 0.971 Organic compounds; Lipids and lipid-like molecules; Phenols; Catechols; Catecholamines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Benzenediols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; N-acyldopamines; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 358.275 620 10.325 731130266021525259 731117847165428022 7248 +1 C29H29NO6 [M + H]+ C29H30NO6+ Alkaloids 0.400 Flavonoids 0.218 Isoquinoline alkaloids 0.123 Benzenoids 0.995 Phenol ethers 0.624 Phenol ethers 0.624 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 488.207 620 10.328 731130346518608129 731117847245119806 7250 +1 C15H15NO3 [M + H]+ C15H16NO3+ Amino acids and Peptides 0.862 Phenylpropanoids (C6-C3) 0.987 Cinnamic acid amides 0.980 Phenylpropanoids and polyketides 0.936 Cinnamic acids and derivatives 0.943 Cinnamic acid amides 0.540 Cinnamic acid amides 0.540 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 258.113 620 10.329 731130187122472071 731117847287062850 7251 +1 C14H16O3 [M + H]+ C14H17O3+ Shikimates and Phenylpropanoids 0.975 Coumarins 0.957 Simple coumarins 0.837 Phenylpropanoids and polyketides 0.847 Coumarins and derivatives 0.684 Coumarins and derivatives 0.684 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Coumarins and derivatives; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Pyranones and derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 233.118 620 10.330 731130202507179344 731117847329005894 7252 +1 C19H21O5 [M + H]+ C19H22O5+ Shikimates and Phenylpropanoids 0.994 Flavonoids 0.602 Chalcones 0.393 Benzenoids 0.999 Benzene and substituted derivatives 0.928 Methoxybenzenes 0.958 Dimethoxybenzenes 0.849 Dimethoxybenzenes 0.849 Organic compounds; Styrenes; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 330.147 620 10.330 731130197536928993 731117847366754634 7253 +1 C22H26O5 [M + H]+ C22H27O5+ Shikimates and Phenylpropanoids 0.998 Lignans 0.966 Furanoid lignans 0.721 Lignans, neolignans and related compounds 0.560 Lignans, neolignans and related compounds 0.560 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 371.186 620 10.332 731130233901545070 731117847408697678 7254 +1 C32H38N2O9 [M + Na]+ C32H38N2NaO9+ Alkaloids 0.814 Tyrosine alkaloids 0.430 Isoindole alkaloids 0.425 Benzenoids 0.975 Phenol ethers 0.869 Anisoles 0.834 Anisoles 0.834 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 617.248 620 10.332 731130237609309832 731117847484195158 7256 +1 C32H38N2O9 [M + H]+ C32H39N2O9+ Polyketides 0.337 Macrolides 0.761 Isocoumarins 0.103 Benzenoids 0.841 Benzenoids 0.841 Organic compounds; Organoheterocyclic compounds; Lactones; Ketones; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 595.266 620 10.332 731130353946720679 731117847446446418 7255 +2 C18H27N3O4 [M + Na]+ C18H27N3NaO4+ Alkaloids 0.747 Pseudoalkaloids (transamidation) 0.382 Imidazole alkaloids 0.176 Benzenoids 0.888 Benzene and substituted derivatives 0.650 Methoxybenzenes 0.816 Dimethoxybenzenes 0.500 Dimethoxybenzenes 0.500 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 372.189 620 10.333 731130200909149470 731117847526138202 7257 +1 C32H38N2O10 [M + H]+ C32H39N2O10+ Amino acids and Peptides 0.226 Tyrosine alkaloids 0.120 Simple coumarins 0.117 Benzenoids 0.999 Benzene and substituted derivatives 0.962 Benzoic acids and derivatives 0.703 Methoxybenzoic acids and derivatives 0.667 M-methoxybenzoic acids and derivatives 0.503 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Methoxybenzoic acids and derivatives; M-methoxybenzoic acids and derivatives; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 611.261 620 10.333 731130188091356306 731117847563886942 7258 +1 C24H30O7 [M + Na]+ C24H30NaO7+ Shikimates and Phenylpropanoids 0.941 Lignans 0.950 Neolignans 0.637 Benzenoids 1.000 Benzene and substituted derivatives 0.989 Methoxybenzenes 0.966 Dimethoxybenzenes 0.618 Dimethoxybenzenes 0.618 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Phenylpropanes; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 453.189 620 10.335 731130194139542710 731117847601635682 7259 +1 C15H27NO2 [M + H]+ C15H28NO2+ Fatty acids 0.261 Lysine alkaloids 0.337 Piperidine alkaloids 0.305 Lipids and lipid-like molecules 0.568 Fatty Acyls 0.544 Fatty Acyls 0.544 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 254.212 620 10.336 731130198476453122 731117847643578726 7260 +1 C26H37NO7 [M + H]+ C26H38NO7+ Alkaloids 0.407 Lignans 0.365 Isoquinoline alkaloids 0.092 Benzenoids 0.990 Phenol ethers 0.971 Anisoles 0.946 Anisoles 0.946 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Dialkyl ethers; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 476.265 620 10.336 731130201374717235 731117847681327466 7261 +1 C15H27NO2 [M + Na]+ C15H27NNaO2+ Alkaloids 0.489 Lysine alkaloids 0.218 Piperidine alkaloids 0.161 Organic acids and derivatives 0.814 Carboxylic acids and derivatives 0.715 Carboxylic acid derivatives 0.700 Carboxylic acid amides 0.701 Carboxylic acid amides 0.701 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 276.194 620 10.339 731130198942020879 731117847719076206 7262 +1 C20H25NO4 [M + H]+ C20H26NO4+ Alkaloids 0.444 Lysine alkaloids 0.483 Piperidine alkaloids 0.631 Organoheterocyclic compounds 0.983 Benzodioxoles 0.949 Benzodioxoles 0.949 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 344.186 620 10.340 731130201336968489 731117847798767990 7264 +1 C31H36N2O7 [M + H]+ C31H37N2O7+ Shikimates and Phenylpropanoids 0.438 Flavonoids 0.102 Isoquinoline alkaloids 0.082 Organic acids and derivatives 0.943 Carboxylic acids and derivatives 0.842 Amino acids, peptides, and analogues 0.644 Amino acids and derivatives 0.644 Amino acids and derivatives 0.644 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Benzopyrans; Alkyl aryl ethers; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; 1-benzopyrans; N-alkylpyrrolidines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 549.260 620 10.340 731130364151462460 731117847761019250 7263 +1 C14H10O3 [M + H]+ C14H11O3+ Shikimates and Phenylpropanoids 0.955 Naphthalenes 0.149 Kavalactones and derivatives 0.125 Organoheterocyclic compounds 0.972 Benzodioxoles 0.970 Benzodioxoles 0.970 Organic compounds; Organoheterocyclic compounds; Aldehydes; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 227.071 620 10.341 731130244492162730 731117847840711034 7265 +1 C29H35NO8 [M + H]+ C29H36NO8+ Alkaloids 0.519 Tyrosine alkaloids 0.919 Isoquinoline alkaloids 0.454 Organic acids and derivatives 0.746 Carboxylic acids and derivatives 0.722 Amino acids, peptides, and analogues 0.609 Amino acids and derivatives 0.611 Amino acids and derivatives 0.611 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 526.244 620 10.342 731130470003113747 731117847878459774 7266 +2 C15H15NO3 [M + H3N + H]+ C15H19N2O3+ Alkaloids 0.563 Small peptides 0.063 Chalcones 0.031 Benzenoids 0.982 Phenol ethers 0.620 Phenol ethers 0.620 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 275.139 621 10.342 731130202293269825 731117847962345862 7268 +1 C18H19NO3 [M + H]+ C18H20NO3+ Alkaloids 0.881 Lysine alkaloids 0.855 Piperidine alkaloids 0.864 Organoheterocyclic compounds 1.000 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 298.144 621 10.342 731130202591065435 731117848008483210 7269 +2 C18H19NO3 [M + Na]+ C18H19NNaO3+ Alkaloids 0.952 Anthranilic acid alkaloids 0.262 Isoquinoline alkaloids 0.173 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.849 Alkyl aryl ethers 0.620 Alkyl aryl ethers 0.620 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 320.126 621 10.342 731130292877653934 731117848050426254 7270 +1 C17H22N2O3 [M + H]+ C17H23N2O3+ Alkaloids 0.846 Pseudoalkaloids (transamidation) 0.614 Simple indole alkaloids 0.438 Benzenoids 0.504 Benzenoids 0.504 Organic compounds; Organonitrogen compounds; Benzenoids; Hydrocarbon derivatives; Organopnictogen compounds; Organic nitrogen compounds; Chemical entities 303.171 621 10.343 731130208173684114 731117848088174994 7271 +1 C22H31NO [M + H]+ C22H32NO+ Terpenoids 0.863 Diterpenoids 0.408 Cyclophytane diterpenoids 0.176 Benzenoids 0.609 Benzenoids 0.609 Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzenoids; Organic oxides; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 326.248 621 10.343 731130206567265663 731117848125923734 7272 +1 C15H15NO3 [M + K]+ C15H15KNO3+ Alkaloids 0.528 Nicotinic acid alkaloids 0.299 Simple indole alkaloids 0.339 Benzenoids 0.858 Benzene and substituted derivatives 0.526 Benzene and substituted derivatives 0.526 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 296.069 621 10.346 731130295880775606 731117848201421214 7274 +5 C37H47NO11 [M + Na]+ C37H47NNaO11+ Polyketides 0.756 Macrolides 0.738 Ansa macrolides 0.554 Benzenoids 0.624 Benzenoids 0.624 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Dialkyl ethers; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Trialkylamines; Benzenoids; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 704.301 621 10.346 731130308774066151 731117848239169954 7275 +1 C24H35NO4 [M + H]+ C24H36NO4+ Terpenoids 0.489 Diterpenoids 0.483 Piperidine alkaloids 0.185 Organoheterocyclic compounds 0.987 Benzodioxoles 0.969 Benzodioxoles 0.969 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 402.264 621 10.348 731130218663638508 731117848281112998 7276 +1 C15H20O [M + H]+ C15H21O+ Terpenoids 0.984 Sesquiterpenoids 0.963 Eudesmane sesquiterpenoids 0.329 Lipids and lipid-like molecules 0.514 Prenol lipids 0.589 Prenol lipids 0.589 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organooxygen compounds; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 217.159 621 10.351 731130205602575725 731117848318861738 7277 +1 C36H52N2O6Si2 [M + K]+ C36H52KN2O6Si2+ Polyketides 0.711 Linear polyketides 0.791 Open-chain polyketides 0.601 Benzenoids 0.578 Benzenoids 0.578 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 703.298 621 10.352 731130271549617991 731117848360804782 7278 +1 C33H36N2O7 [M + H]+ C33H37N2O7+ Shikimates and Phenylpropanoids 0.569 Flavonoids 0.240 Simple coumarins 0.169 Organic acids and derivatives 0.975 Carboxylic acids and derivatives 0.929 Amino acids, peptides, and analogues 0.708 Amino acids and derivatives 0.709 Amino acids and derivatives 0.709 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrans; Benzopyrans; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Pyranones and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; 1-benzopyrans; Aralkylamines; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 573.260 621 10.357 731130338843031741 731117848402747826 7279 +1 C18H25NO4 [M + Na]+ C18H25NNaO4+ Alkaloids 0.888 Ornithine alkaloids 0.400 Tropane alkaloids 0.547 Organic acids and derivatives 0.937 Carboxylic acids and derivatives 0.925 Amino acids, peptides, and analogues 0.638 Amino acids and derivatives 0.637 Amino acids and derivatives 0.637 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Amines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 342.168 621 10.357 731130220572046861 731117848440496566 7280 +1 C33H36N2O7 [M + Na]+ C33H36N2NaO7+ Alkaloids 0.659 Tyrosine alkaloids 0.112 Cytochalasan alkaloids 0.115 Benzenoids 0.972 Phenol ethers 0.642 Anisoles 0.506 Anisoles 0.506 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 595.242 621 10.358 731130230973920839 731117848478245306 7281 +1 C29H37N5O6 [M + Na]+ C29H37N5NaO6+ Amino acids and Peptides 0.561 Oligopeptides 0.377 Cyclic peptides 0.095 Organic acids and derivatives 0.994 Carboxylic acids and derivatives 0.981 Amino acids, peptides, and analogues 0.943 Amino acids and derivatives 0.938 Alpha amino acid amides 0.551 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Phenol ethers; Diazinanes; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 574.264 621 10.358 731130352596154734 731117848515994046 7282 +1 C15H22O [M + H]+ C15H23O+ Terpenoids 0.987 Sesquiterpenoids 0.831 Humulane sesquiterpenoids 0.156 Lipids and lipid-like molecules 0.704 Prenol lipids 0.735 Prenol lipids 0.735 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organooxygen compounds; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 219.175 622 10.358 731130206932170122 731117848553742786 7283 +1 C16H27NO3 [M + H]+ C16H28NO3+ Fatty acids 0.941 Fatty amides 0.899 N-acyl amines 0.458 Lipids and lipid-like molecules 0.874 Fatty Acyls 0.860 Fatty amides 0.752 N-acyl amines 0.784 N-acyl amines 0.784 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 282.207 622 10.361 731130209033516455 731117848595685830 7284 +1 C33H43NO7 [M + H]+ C33H44NO7+ Alkaloids 0.835 Pseudoalkaloids (transamidation) 0.354 Pyridine alkaloids 0.177 Benzenoids 0.976 Phenols 0.920 Benzenediols 0.635 Catechols 0.531 Catechols 0.531 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Phenols; Catechols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Benzenediols; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 566.312 622 10.361 731130314805475321 731117848633434570 7285 +1 C23H24O7 [M + H]+ C23H25O7+ Shikimates and Phenylpropanoids 0.997 Lignans 0.998 Dibenzocyclooctadienes lignans 0.932 Lignans, neolignans and related compounds 0.868 Dibenzocyclooctadiene lignans 0.710 Dibenzocyclooctadiene lignans 0.710 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Dibenzocyclooctadiene lignans; Acetals; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 413.160 622 10.363 731130217652811233 731117848671183310 7286 +1 C32H52N2O4 [M + H]+ C32H53N2O4+ Fatty acids 0.943 Fatty amides 0.162 Ceramides 0.035 Organic acids and derivatives 0.991 Carboxylic acids and derivatives 0.982 Amino acids, peptides, and analogues 0.599 Amino acids and derivatives 0.592 Amino acids and derivatives 0.592 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 529.401 622 10.363 731130209213871536 731117848708932050 7287 +1 C18H25NO3 [M + H]+ C18H26NO3+ Alkaloids 0.606 Ornithine alkaloids 0.192 Stemona alkaloids 0.283 Organoheterocyclic compounds 0.960 Pyrrolidines 0.635 Pyrrolidones 0.507 Pyrrolidones 0.507 Organic compounds; Organoheterocyclic compounds; Lactams; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Pyrrolidones; Carbonyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 304.191 622 10.365 731130346619271436 731117848746680790 7288 +2 C26H29N5O4 [M + H]+ C26H30N5O4+ Alkaloids 0.477 Coumarins 0.063 Isoquinoline alkaloids 0.041 Benzenoids 0.994 Phenol ethers 0.911 Anisoles 0.870 Anisoles 0.870 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Azoles; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 476.229 622 10.366 731130273999091538 731117848822178266 7289 +1 C27H25NO5 [M + Na]+ C27H25NNaO5+ Shikimates and Phenylpropanoids 0.376 Flavonoids 0.226 Chalcones 0.114 Benzenoids 0.999 Phenol ethers 0.734 Phenol ethers 0.734 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 466.163 622 10.369 731130324846639133 731117848864121310 7291 +1 C25H35NO7 [M + H]+ C25H36NO7+ Alkaloids 0.639 Tyrosine alkaloids 0.862 Isoquinoline alkaloids 0.131 Organic nitrogen compounds 0.999 Organonitrogen compounds 0.999 Amines 0.900 Aralkylamines 0.644 Aralkylamines 0.644 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Ethers; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 462.249 622 10.370 731130321549916164 731117848906064354 7292 +1 C27H25NO5 [M + H]+ C27H26NO5+ Polyketides 0.285 Anthranilic acid alkaloids 0.136 Acridone alkaloids 0.057 Benzenoids 0.991 Phenol ethers 0.573 Phenol ethers 0.573 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 444.181 622 10.370 731130232794248797 731117848952201702 7293 +1 C23H28O7 [M + Na]+ C23H28NaO7+ Polyketides 0.807 Aromatic polyketides 0.320 Depsides and depsidones 0.323 Benzenoids 0.986 Phenol ethers 0.872 Anisoles 0.857 Anisoles 0.857 Organic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 439.173 622 10.371 731130243833656991 731117848994144746 7294 +1 C12H16O3 [M + H]+ C12H17O3+ Shikimates and Phenylpropanoids 0.907 Phenylpropanoids (C6-C3) 0.988 Cinnamic acids and derivatives 0.872 Benzenoids 1.000 Benzene and substituted derivatives 0.984 Methoxybenzenes 0.974 Dimethoxybenzenes 0.557 Dimethoxybenzenes 0.557 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 209.118 622 10.373 731130328655067213 731117849036087790 7295 +1 C20H39NO3 [M + H]+ C20H40NO3+ Fatty acids 0.999 Fatty amides 0.977 N-acyl ethanolamines (endocannabinoids) 0.693 Lipids and lipid-like molecules 0.943 Fatty Acyls 0.936 Fatty amides 0.910 N-acyl amines 0.910 N-acyl amines 0.910 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 342.301 622 10.373 731130233838630504 731117849073836530 7296 +1 C21H24O4 [M + H]+ C21H25O4+ Shikimates and Phenylpropanoids 1.000 Lignans 0.994 Furanoid lignans 0.728 Lignans, neolignans and related compounds 0.941 Lignans, neolignans and related compounds 0.941 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 341.175 622 10.373 731130252301956800 731117849111585270 7297 +1 C17H20O4 [M + H]+ C17H21O4+ Terpenoids 0.997 Sesquiterpenoids 0.954 Guaiane sesquiterpenoids 0.612 Lipids and lipid-like molecules 0.898 Prenol lipids 0.895 Terpene lactones 0.889 Sesquiterpene lactones 0.834 Sesquiterpene lactones 0.834 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Gamma butyrolactones; Terpene lactones; Sesquiterpene lactones; Sesquiterpenoids; Carbonyl compounds; Tetrahydrofurans; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 289.144 622 10.374 731130266604533526 731117849187082750 7299 +1 C16H19NO3 [M + H]+ C16H20NO3+ Shikimates and Phenylpropanoids 0.747 Lysine alkaloids 0.665 Piperidine alkaloids 0.831 Phenylpropanoids and polyketides 0.845 Coumarins and derivatives 0.592 Coumarins and derivatives 0.592 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Coumarins and derivatives; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Pyranones and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 274.144 622 10.374 731130268156426017 731117849229025794 7300 +1 C21H27NO4 [M + H]+ C21H28NO4+ Alkaloids 0.998 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 358.201 622 10.375 731130253899986639 731117849266774534 7301 +1 C25H33ClN6O4 [M + Na]+ C25H33ClN6NaO4+ Alkaloids 0.151 Nucleosides 0.047 Quinazoline alkaloids 0.007 Organic acids and derivatives 0.861 Carboxylic acids and derivatives 0.754 Amino acids, peptides, and analogues 0.669 Amino acids and derivatives 0.667 Amino acids and derivatives 0.667 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Halobenzenes; Pyrimidines and pyrimidine derivatives; Oxazinanes; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Aniline and substituted anilines; Organooxygen compounds; Amino acids and derivatives; Morpholines; Carboxylic acid amides; Aryl chlorides; Carboxylic acid derivatives; Chlorobenzenes; Dialkyl ethers; Aminopyrimidines and derivatives; Diazines; Organochlorides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Tertiary alkylarylamines; Aryl halides; Imidolactams; Dialkylarylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 539.216 623 10.375 731130600840233863 731117849304523274 7302 +2 C26H34N4O5S [M + Na]+ C26H34N4NaO5S+ Amino acids and Peptides 0.902 Oligopeptides 0.653 Cyclamides 0.543 Organic acids and derivatives 0.992 Carboxylic acids and derivatives 0.966 Amino acids, peptides, and analogues 0.633 Amino acids and derivatives 0.625 Amino acids and derivatives 0.625 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Thiazoles; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Thiazolecarboxylic acids and derivatives; Benzene and substituted derivatives; Benzenoids; 2,4-disubstituted thiazoles; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 537.214 623 10.379 731130284925253498 731117849380020754 7304 +1 C27H47NO6 [M + H]+ C27H48NO6+ Fatty acids 0.636 Spingolipids 0.241 Sphingoid bases 0.297 Lipids and lipid-like molecules 0.897 Fatty Acyls 0.896 Fatty acid esters 0.717 Fatty acid esters 0.717 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 482.348 623 10.379 731130325698082871 731117849342272014 7303 +1 C25H39NO7S [M + K]+ C25H39KNO7S+ Amino acids and Peptides 0.536 Macrolides 0.804 Epothilones 0.479 Phenylpropanoids and polyketides 0.361 Macrolides and analogues 0.675 Macrolides and analogues 0.675 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Lactones; Alcohols and polyols; Macrolides and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 536.207 623 10.379 731130329175160920 731117849459712534 7305 +1 C31H34N2O7 [M + H]+ C31H35N2O7+ Shikimates and Phenylpropanoids 0.627 Coumarins 0.488 Simple coumarins 0.284 Organic acids and derivatives 0.993 Carboxylic acids and derivatives 0.976 Amino acids, peptides, and analogues 0.552 Amino acids and derivatives 0.551 Alpha amino acids and derivatives 0.559 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Lactones; Alpha amino acids and derivatives; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Coumarins and derivatives; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Pyranones and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 547.245 623 10.380 731130331020654730 731117849497461274 7307 +1 C24H32O7 [M + H]+ C24H33O7+ Shikimates and Phenylpropanoids 0.999 Lignans 0.999 Furanoid lignans 0.952 Lignans, neolignans and related compounds 0.921 Furanoid lignans 0.937 Tetrahydrofuran lignans 0.819 7,7'-epoxylignans 0.903 7,7'-epoxylignans 0.903 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 433.223 623 10.380 731130336389363872 731117849535210014 7308 +1 C14H29N [M + H]+ C14H30N+ Alkaloids 0.935 Pseudoalkaloids (transamidation) 0.302 Pyridine alkaloids 0.134 Organic nitrogen compounds 1.000 Organonitrogen compounds 1.000 Quaternary ammonium salts 0.627 Quaternary ammonium salts 0.627 Organic compounds; Organonitrogen compounds; Quaternary ammonium salts; Amines; Organic cations; Hydrocarbon derivatives; Organopnictogen compounds; Organic nitrogen compounds; Chemical entities 212.238 623 10.381 731130268265477932 731117849577153058 7309 +1 C27H23NO5 [M + H]+ C27H24NO5+ Shikimates and Phenylpropanoids 0.935 Coumarins 0.772 Simple coumarins 0.773 Phenylpropanoids and polyketides 0.742 Coumarins and derivatives 0.767 Coumarins and derivatives 0.767 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Benzopyrans; Alkyl aryl ethers; Coumarins and derivatives; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Pyranones and derivatives; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 442.166 623 10.381 731130351589521744 731117849614901798 7310 +1 C17H17NO3 [M + H]+ C17H18NO3+ Alkaloids 0.614 Tryptophan alkaloids 0.201 Chalcones 0.031 Benzenoids 1.000 Benzene and substituted derivatives 0.989 Benzoic acids and derivatives 0.523 Benzamides 0.624 Benzamides 0.624 Organic compounds; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Benzamides; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 284.129 623 10.382 731130398125325326 731117849652650538 7311 +1 C16H28 [M + H]+ C16H29+ Terpenoids 0.930 Sesquiterpenoids 0.829 Caryophyllane sesquiterpenoids 0.101 Lipids and lipid-like molecules 0.782 Prenol lipids 0.698 Prenol lipids 0.698 Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Hydrocarbons; Olefins; Polycyclic hydrocarbons; Unsaturated hydrocarbons; Unsaturated aliphatic hydrocarbons; Branched unsaturated hydrocarbons; Chemical entities 221.227 623 10.383 731130252419397323 731117849770091062 7314 +3 C24H41NO6 [M + H]+ C24H42NO6+ Amino acids and Peptides 0.788 Linear polyketides 0.370 Sphingoid bases 0.408 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.992 Amino acids, peptides, and analogues 0.817 Amino acids and derivatives 0.814 Alpha amino acids and derivatives 0.865 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 440.299 623 10.383 731130260115945199 731117849807839802 7315 +1 C16H32O2 [M + H]+ C16H33O2+ Fatty acids 0.922 Fatty esters 0.750 Wax monoesters 0.775 Lipids and lipid-like molecules 0.922 Fatty Acyls 0.890 Fatty acid esters 0.603 Fatty acid esters 0.603 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 257.248 623 10.383 731130321658968079 731117849694593582 7312 +1 C31H34N2O7 [M + Na]+ C31H34N2NaO7+ Shikimates and Phenylpropanoids 0.428 Coumarins 0.212 Simple coumarins 0.057 Organoheterocyclic compounds 0.905 Benzopyrans 0.470 1-benzopyrans 0.502 1-benzopyrans 0.502 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 569.227 623 10.383 731130353703451012 731117849958834758 7318 +2 C25H30FN5O2 [M + K]+ C25H30FKN5O2+ Alkaloids 0.704 Tryptophan alkaloids 0.350 Carboline alkaloids 0.099 Organic acids and derivatives 0.891 Carboxylic acids and derivatives 0.845 Amino acids, peptides, and analogues 0.532 Amino acids and derivatives 0.533 Amino acids and derivatives 0.533 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyridines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Azoles; Carboxylic acid amides; Aryl fluorides; Carboxylic acid derivatives; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 490.202 623 10.383 731130366865177215 731117849879142978 7317 +1 C16H30O [M + H]+ C16H31O+ Fatty acids 0.991 Fatty acyls 0.992 Fatty alcohols 0.982 Lipids and lipid-like molecules 0.579 Fatty Acyls 0.597 Fatty alcohols 0.747 Long-chain fatty alcohols 0.753 Long-chain fatty alcohols 0.753 Organic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Organooxygen compounds; Fatty alcohols; Carbonyl compounds; Long-chain fatty alcohols; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 239.237 623 10.383 731130398326651927 731117849732342322 7313 +1 C25H40O6 [M + H]+ C25H41O6+ Terpenoids 0.150 Fatty esters 0.134 Wax monoesters 0.042 Phenylpropanoids and polyketides 0.649 Cinnamic acids and derivatives 0.682 Hydroxycinnamic acids and derivatives 0.715 Coumaric acids and derivatives 0.635 Coumaric acids and derivatives 0.635 Organic compounds; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alcohols and polyols; Phenols; Catechols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Benzenediols; Hydroxycinnamic acids and derivatives; Fatty alcohol esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 437.290 623 10.384 731130348095666456 731117850080469586 7322 +1 C25H40O6 [M + Na]+ C25H40NaO6+ Fatty acids 0.564 Fatty esters 0.454 Wax monoesters 0.212 Lipids and lipid-like molecules 0.877 Fatty Acyls 0.841 Fatty acid esters 0.891 Fatty acid esters 0.891 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 459.272 623 10.384 731130254629795546 731117850130801238 7323 +1 C25H40O6 [M - H2O + H]+ C25H39O5+ Terpenoids 0.592 Diterpenoids 0.471 Cinnamic acids and derivatives 0.131 Phenylpropanoids and polyketides 0.582 Cinnamic acids and derivatives 0.717 Hydroxycinnamic acids and derivatives 0.601 Coumaric acids and derivatives 0.502 Coumaric acids and derivatives 0.502 Organic compounds; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alcohols and polyols; Phenols; Catechols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Benzenediols; Cyclic alcohols and derivatives; Hydroxycinnamic acids and derivatives; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 419.280 623 10.384 731130268571662127 731117850168549978 7324 +1 C14H31NO [M + H]+ C14H32NO+ Fatty acids 0.737 Spingolipids 0.105 Sphingoid bases 0.326 Organic nitrogen compounds 1.000 Organonitrogen compounds 1.000 Aminoxides 0.995 Long-chain alkyl amine oxides 0.992 Long-chain alkyl amine oxides 0.992 Organic compounds; Organonitrogen compounds; Amine oxides and derivatives; Amines; Trisubstituted amine oxides and derivatives; Organic cations; Organic salts; Organic oxides; Aminoxides; Hydrocarbon derivatives; Long-chain alkyl amine oxides; Trialkyl amine oxides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 230.248 623 10.385 731130254705293024 731117850214687326 7325 +3 C28H27NO7 [M + H]+ C28H28NO7+ Shikimates and Phenylpropanoids 0.367 Flavonoids 0.150 Isoquinoline alkaloids 0.084 Organoheterocyclic compounds 0.991 Benzodioxoles 0.934 Benzodioxoles 0.934 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl ketones; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 490.187 623 10.389 731130276922521450 731117850260824674 7326 +1 C25H36O5 [M + H]+ C25H37O5+ Terpenoids 0.731 Sesquiterpenoids 0.208 Catechols with side chains 0.050 Benzenoids 0.923 Benzene and substituted derivatives 0.791 Benzoic acids and derivatives 0.615 Hydroxybenzoic acid derivatives 0.588 Hydroxybenzoic acid derivatives 0.588 Organic compounds; Lipids and lipid-like molecules; Phenols; Benzoic acids and derivatives; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hydroxybenzoic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 417.264 623 10.390 731130269184030518 731117850298573414 7327 +1 C25H38O6 [M + H]+ C25H39O6+ Polyketides 0.651 Sesquiterpenoids 0.297 Open-chain polyketides 0.092 Benzenoids 0.499 Phenols 0.665 Phenols 0.665 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Phenols; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 435.275 623 10.390 731130275785865053 731117850336322154 7328 +1 C20H18O4 [M + H]+ C20H19O4+ Shikimates and Phenylpropanoids 0.996 Lignans 0.986 Furofuranoid lignans 0.704 Lignans, neolignans and related compounds 0.862 Furanoid lignans 0.885 Furanoid lignans 0.885 Organic compounds; Organoheterocyclic compounds; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Benzenoids; Furanoid lignans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 323.128 623 10.390 731130286053521285 731117850374070894 7329 +2 C26H33N5O6 [M + H]+ C26H34N5O6+ Alkaloids 0.899 Tyrosine alkaloids 0.856 Isoquinoline alkaloids 0.320 Benzenoids 0.993 Benzene and substituted derivatives 0.779 Methoxybenzenes 0.864 Dimethoxybenzenes 0.717 Dimethoxybenzenes 0.717 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Azoles; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 512.250 623 10.390 731130493742874547 731117850416013938 7330 +1 C31H50N2O4 [M + H]+ C31H51N2O4+ Fatty acids 0.979 Fatty amides 0.184 Ceramides 0.088 Lipids and lipid-like molecules 0.932 Fatty Acyls 0.926 Fatty amides 0.894 N-acyl amines 0.810 N-acyl amines 0.810 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 515.385 623 10.392 731130277123848051 731117850453762678 7331 +1 C20H20O5 [M + H]+ C20H21O5+ Shikimates and Phenylpropanoids 0.999 Lignans 0.998 Furofuranoid lignans 0.655 Lignans, neolignans and related compounds 0.944 Furanoid lignans 0.835 Furanoid lignans 0.835 Organic compounds; Organoheterocyclic compounds; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Acetals; Dibenzylbutane lignans; Benzenoids; Furanoid lignans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 341.139 624 10.392 731130357381855732 731117850491511418 7332 +1 C32H36N2O7 [M + H]+ C32H37N2O7+ Shikimates and Phenylpropanoids 0.400 Tyrosine alkaloids 0.212 Isoquinoline alkaloids 0.213 Organoheterocyclic compounds 0.995 Benzodioxoles 0.975 Benzodioxoles 0.975 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 561.260 624 10.393 731130556221227595 731117850529260158 7333 +1 C35H40N2O6 [M + Na]+ C35H40N2NaO6+ Alkaloids 0.643 Tyrosine alkaloids 0.459 Isoquinoline alkaloids 0.149 Benzenoids 0.998 Benzene and substituted derivatives 0.964 Benzoic acids and derivatives 0.535 Benzoic acids and derivatives 0.535 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 607.279 624 10.394 731130370421947087 731117850567008898 7334 +1 C14H17NO [M + H]+ C14H18NO+ Alkaloids 0.981 Nicotinic acid alkaloids 0.342 Phenylethylamines 0.520 Organoheterocyclic compounds 0.844 Pyrrolidines 0.583 N-alkylpyrrolidines 0.558 N-alkylpyrrolidines 0.558 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Amines; Tertiary amines; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 216.139 624 10.395 731134998802890186 731117850642506374 7335 +1 C26H37NO8 [M + H]+ C26H38NO8+ Polyketides 0.589 Linear polyketides 0.424 Open-chain polyketides 0.323 Benzenoids 0.808 Phenol ethers 0.584 Anisoles 0.573 Anisoles 0.573 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 492.260 624 10.396 731130291866826657 731117850839638670 7338 +1 C22H24O7 [M + H]+ C22H25O7+ Shikimates and Phenylpropanoids 0.998 Lignans 0.999 Furofuranoid lignans 0.969 Lignans, neolignans and related compounds 0.949 Furanoid lignans 0.983 Furofuran lignans 0.971 Furofuran lignans 0.971 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Acetals; Furofurans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 401.160 624 10.398 731130303388579800 731117850881581714 7339 +1 C26H31NO7 [M + H]+ C26H32NO7+ Polyketides 0.356 Cyclic polyketides 0.213 4-pyrone derivatives 0.174 Benzenoids 0.968 Phenol ethers 0.877 Anisoles 0.832 Anisoles 0.832 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cyclic ketones; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 470.218 624 10.398 731130368601619104 731117850919330454 7340 +1 C22H26O6 [M + H]+ C22H27O6+ Shikimates and Phenylpropanoids 0.998 Lignans 0.995 Furanoid lignans 0.891 Lignans, neolignans and related compounds 0.578 Lignans, neolignans and related compounds 0.578 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 387.181 624 10.399 731130325152823336 731117850961273498 7341 +1 C33H38N2O7 [M + H]+ C33H39N2O7+ Shikimates and Phenylpropanoids 0.444 Tyrosine alkaloids 0.113 Isoquinoline alkaloids 0.124 Organic acids and derivatives 0.992 Carboxylic acids and derivatives 0.979 Amino acids, peptides, and analogues 0.541 Amino acids and derivatives 0.542 Amino acids and derivatives 0.542 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Benzopyrans; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 575.276 624 10.399 731130366806456946 731117850999022238 7342 +1 C33H38N2O7 [M + Na]+ C33H38N2NaO7+ Alkaloids 0.289 Tyrosine alkaloids 0.689 Isoquinoline alkaloids 0.215 Organic acids and derivatives 0.901 Carboxylic acids and derivatives 0.850 Amino acids, peptides, and analogues 0.546 Amino acids and derivatives 0.546 Amino acids and derivatives 0.546 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 597.258 624 10.399 731130472221900574 731117851036770978 7343 +1 C23H33NO3 [M + H]+ C23H34NO3+ Alkaloids 0.277 Pseudoalkaloids (transamidation) 0.197 3-acyl tetramic acids 0.043 Organoheterocyclic compounds 0.961 Isoindoles and derivatives 0.689 Isoindolines 0.633 Isoindolones 0.605 Isoindolones 0.605 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Pyrrolines; Lactams; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Pyrrolidones; Carboxylic acids; Isoindoles and derivatives; Isoindolones; Carbonyl compounds; Isoindolines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 372.254 624 10.400 731130333423990933 731117851070325414 7344 +1 C15H26N2O2 [M + H]+ C15H27N2O2+ Fatty acids 0.743 Fatty amides 0.698 Primary amides 0.167 Lipids and lipid-like molecules 0.841 Fatty Acyls 0.698 Fatty amides 0.631 Fatty amides 0.631 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 267.207 624 10.400 731130337169504427 731117851112268458 7345 +1 C11H20N2O8 [M + H]+ C11H21N2O8+ Carbohydrates 0.798 Aminosugars and aminoglycosides 0.603 Aminosugars 0.253 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.837 Monosaccharides 0.723 Monosaccharides 0.723 Organic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Monosaccharides; Secondary alcohols; Carbonyl compounds; Polyols; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 309.130 624 10.401 731130338918529223 731117851150017198 7346 +1 C22H22O6 [M + H]+ C22H23O6+ Shikimates and Phenylpropanoids 0.994 Lignans 0.879 Furofuranoid lignans 0.435 Lignans, neolignans and related compounds 0.515 Furanoid lignans 0.330 Furofuran lignans 0.531 Furofuran lignans 0.531 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Carbonyl compounds; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 383.150 624 10.401 731130367137806985 731117851191960242 7347 +1 C45H67N3O9 [M + H]+ C45H68N3O9+ Polyketides 0.704 Oligopeptides 0.786 Depsipeptides 0.476 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.997 Amino acids, peptides, and analogues 0.951 Amino acids and derivatives 0.947 Alpha amino acid esters 0.724 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Lactones; Alpha amino acids and derivatives; Macrolactams; Alcohols and polyols; Macrolides and analogues; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Alpha amino acid esters; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Macrolide lactams; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 794.495 624 10.401 731130339916773587 731117851229708982 7348 +1 C32H50N2O4 [M + H]+ C32H51N2O4+ Fatty acids 0.871 Fatty amides 0.113 Open-chain polyketides 0.030 Organic acids and derivatives 0.989 Carboxylic acids and derivatives 0.976 Amino acids, peptides, and analogues 0.602 Amino acids and derivatives 0.596 Amino acids and derivatives 0.596 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 527.385 624 10.401 731130370665216729 731117851271652026 7349 +2 C27H27N5O3 [M + Na]+ C27H27N5NaO3+ Alkaloids 0.925 Tryptophan alkaloids 0.550 Carboline alkaloids 0.252 Benzenoids 0.991 Phenol ethers 0.807 Anisoles 0.647 Anisoles 0.647 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Azoles; Phenol ethers; Benzenoids; Amines; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 492.200 624 10.402 731130327237392450 731117851305206462 7350 +1 C29H29NO7 [M + H]+ C29H30NO7+ Alkaloids 0.933 Lignans 0.331 Piperidine alkaloids 0.116 Benzenoids 0.999 Benzene and substituted derivatives 0.864 Methoxybenzenes 0.776 Dimethoxybenzenes 0.564 Dimethoxybenzenes 0.564 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 504.202 624 10.402 731130375056653080 731117851380703938 7351 +2 C30H25N5O4 [M - H2O + Na]+ C30H23N5NaO3+ Alkaloids 0.955 Anthranilic acid alkaloids 0.561 Quinazoline alkaloids 0.260 Organoheterocyclic compounds 1.000 Benzodioxoles 0.982 Benzodioxoles 0.982 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 524.169 624 10.402 731130377510320944 731117851418452678 7353 +1 C27H26N2O5 [M + H]+ C27H27N2O5+ Amino acids and Peptides 0.788 Phenylpropanoids (C6-C3) 0.843 Cinnamic acid amides 0.804 Phenylpropanoids and polyketides 0.994 Cinnamic acids and derivatives 0.992 Cinnamic acid amides 0.906 Cinnamic acid amides 0.906 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 459.192 624 10.402 731130356857567710 731117851456201418 7354 +1 C23H25N3O5 [M + Na]+ C23H25N3NaO5+ Alkaloids 0.347 Coumarins 0.137 Simple coumarins 0.078 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.678 Alkyl aryl ethers 0.658 Alkyl aryl ethers 0.658 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 446.169 624 10.403 731130437547589138 731117851498144462 7355 +1 C29H27NO7 [M + H]+ C29H28NO7+ Alkaloids 0.960 Lysine alkaloids 0.281 Piperidine alkaloids 0.266 Organoheterocyclic compounds 0.998 Benzodioxoles 0.984 Benzodioxoles 0.984 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 502.187 624 10.404 731130330324400228 731117851582030550 7357 +1 C21H22O5 [M - H2O + H]+ C21H21O4+ Shikimates and Phenylpropanoids 0.999 Lignans 0.998 Dibenzylbutyrolactone lignans 0.936 Lignans, neolignans and related compounds 0.965 Furanoid lignans 0.959 Tetrahydrofuran lignans 0.816 9,9'-epoxylignans 0.903 Dibenzylbutyrolactone lignans 0.899 Organic compounds; Organoheterocyclic compounds; Lactones; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Gamma butyrolactones; Lignans, neolignans and related compounds; Lignan lactones; Tetrahydrofuran lignans; Dibenzylbutyrolactone lignans; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 9,9'-epoxylignans; Furanoid lignans; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 337.144 624 10.404 731130330605418608 731117851544281810 7356 +1 C24H30O8 [M + H]+ C24H31O8+ Shikimates and Phenylpropanoids 0.996 Lignans 0.998 Furanoid lignans 0.826 Lignans, neolignans and related compounds 0.856 Furanoid lignans 0.810 Furanoid lignans 0.810 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Acetals; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 447.202 624 10.404 731130385710185351 731117851623973594 7358 +1 C24H30O8 [M + Na]+ C24H30NaO8+ Shikimates and Phenylpropanoids 0.941 Lignans 0.931 Neolignans 0.405 Lignans, neolignans and related compounds 0.575 Lignans, neolignans and related compounds 0.575 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Phenylpropanes; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 469.184 624 10.404 731133395056217546 731117851707859682 7360 +1 C22H26O5 [M + H]+ C22H27O5+ Shikimates and Phenylpropanoids 0.997 Lignans 0.992 Furanoid lignans 0.801 Lignans, neolignans and related compounds 0.749 Furanoid lignans 0.589 Furanoid lignans 0.589 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Acetals; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 371.186 624 10.404 731133407240670775 731117851670110942 7359 +1 C20H25NO2 [M + H]+ C20H26NO2+ Alkaloids 0.700 Lysine alkaloids 0.923 Piperidine alkaloids 0.924 Organoheterocyclic compounds 0.982 Piperidines 0.975 N-acylpiperidines 0.839 N-acylpiperidines 0.839 Organic compounds; Organoheterocyclic compounds; Phenols; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 312.196 624 10.404 731130392542706655 731117851745608422 7361 +1 C33H39N3O6 [M + H]+ C33H40N3O6+ Alkaloids 0.812 Lysine alkaloids 0.496 Piperidine alkaloids 0.851 Organic acids and derivatives 0.982 Carboxylic acids and derivatives 0.972 Amino acids, peptides, and analogues 0.636 Amino acids and derivatives 0.630 Alpha amino acids and derivatives 0.599 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 574.290 624 10.404 731133427172003594 731117851787551466 7362 +1 C35H40N2O6 [M + H]+ C35H41N2O6+ Alkaloids 0.854 Lysine alkaloids 0.275 Piperidine alkaloids 0.397 Organic acids and derivatives 0.983 Carboxylic acids and derivatives 0.963 Amino acids, peptides, and analogues 0.675 Amino acids and derivatives 0.677 Amino acids and derivatives 0.677 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 585.296 624 10.405 731130338599762098 731117851825300206 7363 +1 C24H30O8 [M + H3N + H]+ C24H34NO8+ Shikimates and Phenylpropanoids 0.997 Lignans 0.997 Furanoid lignans 0.809 Lignans, neolignans and related compounds 0.861 Furanoid lignans 0.874 Furofuran lignans 0.629 Furofuran lignans 0.629 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Furofurans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 464.229 624 10.405 731130544963715529 731117851867243250 7364 +1 C21H22O5 [M + H]+ C21H23O5+ Shikimates and Phenylpropanoids 0.996 Lignans 0.967 Furanoid lignans 0.567 Lignans, neolignans and related compounds 0.530 Lignans, neolignans and related compounds 0.530 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 355.155 624 10.405 731130348619954483 731117851909186294 7365 +1 C31H36N2O8 [M + H]+ C31H37N2O8+ Alkaloids 0.532 Pseudoalkaloids (transamidation) 0.168 Cytochalasan alkaloids 0.080 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.992 Amino acids, peptides, and analogues 0.698 Amino acids and derivatives 0.693 Alpha amino acids and derivatives 0.786 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ketones; Alkyl aryl ethers; Anisoles; Lactams; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Pyrrolidones; Tertiary carboxylic acid amides; Isoindoles and derivatives; Isoindolones; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Isoindolines; Pyrrolidine-2-ones; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 565.255 624 10.406 731130353875417500 731117851946935034 7366 +1 C20H22O5 [M + H]+ C20H23O5+ Shikimates and Phenylpropanoids 0.999 Lignans 0.986 Dibenzylbutane lignans 0.902 Lignans, neolignans and related compounds 0.768 Dibenzylbutane lignans 0.601 Dibenzylbutane lignans 0.601 Organic compounds; Alkyl aryl ethers; Phenols; Catechols; Ethers; Organooxygen compounds; Benzenediols; Lignans, neolignans and related compounds; Dibenzylbutane lignans; Benzene and substituted derivatives; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 343.154 624 10.406 731130356702378451 731117851988878078 7367 +1 C13H23N2O3S [M + H]+ C13H24N2O3S+ Alkaloids 0.976 Lysine alkaloids 0.996 Piperidine alkaloids 0.998 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Thioethers; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Sulfenyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 288.150 624 10.407 731130384326064997 731117852026626818 7368 +1 C17H19NO3 [M + K]+ C17H19KNO3+ Alkaloids 0.957 Lysine alkaloids 0.974 Piperidine alkaloids 0.953 Organoheterocyclic compounds 0.986 Benzodioxoles 0.979 Benzodioxoles 0.979 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 324.100 624 10.407 731137279791254588 731117852064375558 7369 +1 C12H8O3 [M + H]+ C12H9O3+ Shikimates and Phenylpropanoids 0.792 Styrylpyrones 0.351 Kavalactones and derivatives 0.355 Organoheterocyclic compounds 0.994 Benzodioxoles 0.980 Benzodioxoles 0.980 Organic compounds; Organoheterocyclic compounds; Aldehydes; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 201.055 624 10.407 731130358577232411 731117852110512906 7370 +1 C22H28O7 [M + Na]+ C22H28NaO7+ Shikimates and Phenylpropanoids 0.988 Lignans 0.951 Neolignans 0.891 Lignans, neolignans and related compounds 0.525 Lignans, neolignans and related compounds 0.525 Organic compounds; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Secondary alcohols; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Phenylpropanes; Aromatic alcohols; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 427.173 624 10.407 731130369788607171 731117852148261646 7371 +1 C34H38N2O10 [M + H]+ C34H39N2O10+ Alkaloids 0.964 Tryptophan alkaloids 0.896 Yohimbine-like alkaloids 0.956 Alkaloids and derivatives 0.894 Yohimbine alkaloids 0.955 Yohimbine alkaloids 0.955 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Styrenes; Coumaric acids and derivatives; Pyrroles; Alkyl aryl ethers; Anisoles; Piperidines; Indoles and derivatives; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Amino acids and derivatives; Cinnamic acids and derivatives; Carboxylic acid derivatives; Pyridoindoles; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Yohimbine alkaloids; Carbonyl compounds; Beta carbolines; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Indoles; Corynanthean-type alkaloids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; 3-alkylindoles; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 635.261 624 10.407 731130384955210609 731117852223759126 7373 +2 C31H41N5O6 [M + K]+ C31H41KN5O6+ Amino acids and Peptides 0.864 Oligopeptides 0.173 Cyclic peptides 0.040 Organic acids and derivatives 0.991 Carboxylic acids and derivatives 0.962 Amino acids, peptides, and analogues 0.624 Amino acids and derivatives 0.603 Alpha amino acids and derivatives 0.533 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 618.266 624 10.408 731130341137316064 731117852261507866 7374 +1 C31H36N2O8 [M + Na]+ C31H36N2NaO8+ Alkaloids 0.922 Tryptophan alkaloids 0.443 Isoquinoline alkaloids 0.151 Organoheterocyclic compounds 0.947 Indoles and derivatives 0.508 Pyridoindoles 0.496 Beta carbolines 0.548 Beta carbolines 0.548 Organic compounds; Organoheterocyclic compounds; Pyrroles; Alkyl aryl ethers; Indoles and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Beta carbolines; Benzenoids; Indoles; Methyl esters; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 587.237 624 10.408 731130361643268646 731117852303450910 7375 +1 C17H19NO3 [M + H]+ C17H20NO3+ Alkaloids 0.998 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Alkaloids and derivatives 0.506 Alkaloids and derivatives 0.506 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 286.144 625 10.409 731130344345958646 731117852446057258 7378 +1 C14H22N2O3 [M + Na]+ C14H22N2NaO3+ Alkaloids 0.993 Lysine alkaloids 0.997 Piperidine alkaloids 0.998 Organoheterocyclic compounds 1.000 Benzodioxoles 0.994 Benzodioxoles 0.994 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 289.153 625 10.409 731130353997052337 731117852391531302 7377 +1 C29H29NO8 [M + H]+ C29H30NO8+ Alkaloids 0.874 Lignans 0.597 Piperidine alkaloids 0.098 Benzenoids 0.998 Benzene and substituted derivatives 0.766 Methoxybenzenes 0.660 Dimethoxybenzenes 0.515 Dimethoxybenzenes 0.515 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 520.197 625 10.410 731130353825085839 731117852483805998 7379 +1 C13H16O3 [M + H]+ C13H17O3+ Polyketides 0.653 Aromatic polyketides 0.427 Simple phenolic acids 0.518 Benzenoids 0.994 Benzene and substituted derivatives 0.909 Benzoic acids and derivatives 0.579 Benzoic acids and derivatives 0.579 Organic compounds; Alkyl aryl ethers; Phenols; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 221.118 625 10.413 731130356542994888 731117852605440822 7382 +1 C32H41NO9 [M + Na]+ C32H41NNaO9+ Alkaloids 0.325 Tyrosine alkaloids 0.894 Isoquinoline alkaloids 0.399 Benzenoids 0.833 Benzenoids 0.833 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzenoids; Amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 606.266 625 10.413 731130358015195666 731117852647383866 7383 +1 C20H37NO3 [M + H]+ C20H38NO3+ Fatty acids 1.000 Fatty amides 0.985 N-acyl ethanolamines (endocannabinoids) 0.885 Lipids and lipid-like molecules 0.927 Fatty Acyls 0.937 Fatty amides 0.897 N-acyl amines 0.867 N-acyl amines 0.867 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acylethanolamines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 340.285 625 10.414 731130356291336637 731117852727075650 7385 +1 C31H41NO9 [M + Na]+ C31H41NNaO9+ Alkaloids 0.560 Tyrosine alkaloids 0.806 Isoquinoline alkaloids 0.143 Benzenoids 0.566 Benzenoids 0.566 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 594.266 625 10.414 731130357658679813 731117852764824390 7386 +1 C17H21NO3 [M + H]+ C17H22NO3+ Alkaloids 0.995 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 288.160 625 10.414 731130386578406301 731117852689326910 7384 +1 C13H20N3O5 [M + H]+ C13H21N3O5+ Alkaloids 0.453 Ornithine alkaloids 0.144 Tripeptides 0.059 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.984 Amino acids, peptides, and analogues 0.529 Amino acids and derivatives 0.522 Amino acids and derivatives 0.522 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 299.148 625 10.415 731130366764513896 731117852806767434 7387 +1 C35H38N2O6 [M + H]+ C35H39N2O6+ Alkaloids 0.985 Lysine alkaloids 0.937 Piperidine alkaloids 0.961 Organoheterocyclic compounds 1.000 Benzodioxoles 0.996 Benzodioxoles 0.996 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 583.281 625 10.417 731130399522028588 731117852932596566 7390 +1 C29H32O7 [M + Na]+ C29H32NaO7+ Shikimates and Phenylpropanoids 0.956 Flavonoids 0.756 Chalcones 0.809 Phenylpropanoids and polyketides 0.886 Linear 1,3-diarylpropanoids 0.735 Chalcones and dihydrochalcones 0.719 Chalcones and dihydrochalcones 0.719 Organic compounds; Styrenes; Ketones; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Benzenediols; Chalcones and dihydrochalcones; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Linear 1,3-diarylpropanoids; Cinnamylphenols; Aryl ketones; Vinylogous acids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 515.204 625 10.418 731130372359715575 731117852970345306 7391 +1 C38H40O9 [M + H]+ C38H41O9+ Shikimates and Phenylpropanoids 1.000 Stilbenoids 0.911 Oligomeric stibenes 0.867 Lignans, neolignans and related compounds 0.880 Furanoid lignans 0.648 Tetrahydrofuran lignans 0.652 7,7'-epoxylignans 0.680 7,7'-epoxylignans 0.680 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Catechols; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzenediols; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Benzenoids; Diarylheptanoids; Linear diarylheptanoids; 7,7'-epoxylignans; Furanoid lignans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 641.275 625 10.419 731130526152261937 731117853012288350 7392 +1 C22H37NO3 [M + H]+ C22H38NO3+ Alkaloids 0.572 Ornithine alkaloids 0.207 N-acyl ethanolamines (endocannabinoids) 0.255 Lipids and lipid-like molecules 0.608 Lipids and lipid-like molecules 0.608 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Dialkyl ethers; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 364.285 625 10.420 731130385974426514 731117853054231394 7393 +1 C17H22O4 [M + H]+ C17H23O4+ Terpenoids 0.997 Sesquiterpenoids 0.967 Guaiane sesquiterpenoids 0.515 Lipids and lipid-like molecules 0.927 Prenol lipids 0.907 Terpene lactones 0.825 Sesquiterpene lactones 0.797 Eudesmanolides, secoeudesmanolides, and derivatives 0.539 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Terpene lactones; Sesquiterpene lactones; Sesquiterpenoids; Naphthofurans; Eudesmanolides, secoeudesmanolides, and derivatives; Carbonyl compounds; Tetrahydrofurans; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 291.160 625 10.420 731130396883811318 731117853096174438 7394 +1 C15H22N2O3 [M + Na]+ C15H22N2NaO3+ Alkaloids 0.359 Ornithine alkaloids 0.381 Polyamines 0.022 Organic acids and derivatives 0.990 Carboxylic acids and derivatives 0.979 Amino acids, peptides, and analogues 0.623 Amino acids and derivatives 0.621 Amino acids and derivatives 0.621 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 301.153 625 10.421 731130445877476971 731117853133923178 7395 +2 C22H16ClNO3 [M + Na]+ C22H16ClNNaO3+ Alkaloids 0.413 Tryptophan alkaloids 0.229 Acridone alkaloids 0.036 Organohalogen compounds 1.000 Aryl halides 0.987 Aryl chlorides 0.986 Aryl chlorides 0.986 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl chlorides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Organochlorides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 400.069 625 10.422 731130366592547422 731117853188449134 7396 +1 C18H19NO3 [M + H]+ C18H20NO3+ Alkaloids 0.808 Lysine alkaloids 0.763 Piperidine alkaloids 0.839 Organoheterocyclic compounds 1.000 Benzodioxoles 0.995 Benzodioxoles 0.995 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 298.144 625 10.423 731130405532466254 731117853284918134 7398 +1 C18H19NO3 [M + K]+ C18H19KNO3+ Alkaloids 0.542 Lysine alkaloids 0.186 Simple coumarins 0.215 Benzenoids 0.982 Phenol ethers 0.505 Phenol ethers 0.505 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 336.100 625 10.423 731130371961256684 731117853326861178 7399 +1 C14H10O3 [M + H]+ C14H11O3+ Shikimates and Phenylpropanoids 0.931 Styrylpyrones 0.504 Kavalactones and derivatives 0.504 Organoheterocyclic compounds 0.987 Benzodioxoles 0.981 Benzodioxoles 0.981 Organic compounds; Organoheterocyclic compounds; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 227.071 625 10.423 731130369209793208 731117853414941570 7401 +1 C18H21NO3 [M + H]+ C18H22NO3+ Alkaloids 0.806 Lysine alkaloids 0.932 Piperidine alkaloids 0.978 Organoheterocyclic compounds 0.998 Benzodioxoles 0.996 Benzodioxoles 0.996 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 300.160 625 10.424 731130376667265827 731117853456884614 7402 +1 C18H19NO3 [M + Na]+ C18H19NNaO3+ Alkaloids 0.997 Lysine alkaloids 0.999 Piperidine alkaloids 0.999 Alkaloids and derivatives 0.511 Alkaloids and derivatives 0.511 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 320.126 625 10.424 731130450092752526 731117853570130826 7403 +1 C17H23NO3 [M + H]+ C17H24NO3+ Alkaloids 0.997 Lysine alkaloids 0.998 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 290.176 626 10.427 731130362909948465 731117853704348562 7408 +1 C23H29NO4 [M + H]+ C23H30NO4+ Alkaloids 0.689 Nicotinic acid alkaloids 0.682 Pyridine alkaloids 0.684 Benzenoids 0.517 Benzenoids 0.517 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Monocarboxylic acids and derivatives; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 384.217 626 10.427 731130418237013244 731117853792428954 7410 +1 C18H18NO3 [M + H]+ C18H19NO3+ Shikimates and Phenylpropanoids 0.447 Coumarins 0.193 Simple coumarins 0.157 Organoheterocyclic compounds 0.995 Benzopyrans 0.767 1-benzopyrans 0.778 1-benzopyrans 0.778 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Pyrrolidines; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 297.137 626 10.428 731130464693124852 731117853830177694 7411 +2 C26H33N5O4 [M + H]+ C26H34N5O4+ Alkaloids 0.913 Tyrosine alkaloids 0.390 Isoquinoline alkaloids 0.192 Benzenoids 0.996 Phenol ethers 0.863 Anisoles 0.817 Anisoles 0.817 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Azoles; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 480.260 626 10.429 731130369121712812 731117853867926434 7412 +1 C29H30N2O5 [M + H]+ C29H31N2O5+ Alkaloids 0.575 Phenylpropanoids (C6-C3) 0.148 Cinnamic acid amides 0.142 Phenylpropanoids and polyketides 0.990 Cinnamic acids and derivatives 0.990 Cinnamic acids and derivatives 0.990 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 487.223 626 10.430 731130374037437186 731117853905675174 7413 +1 C30H34N2O8 [M + H]+ C30H35N2O8+ Amino acids and Peptides 0.267 Coumarins 0.111 Isoquinoline alkaloids 0.029 Benzenoids 0.990 Phenol ethers 0.646 Anisoles 0.630 Anisoles 0.630 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 551.240 626 10.431 731130370841377505 731117853943423914 7414 +1 C20H24O6 [M + H]+ C20H25O6+ Terpenoids 0.344 Sesquiterpenoids 0.130 Azaphilones 0.059 Lipids and lipid-like molecules 0.522 Lipids and lipid-like molecules 0.522 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 361.165 626 10.432 731134783349880931 731117853985366958 7415 +1 C21H28O7 [M + H]+ C21H29O7+ Polyketides 0.789 Chromanes 0.170 Azaphilones 0.312 Benzenoids 0.728 Phenol ethers 0.684 Anisoles 0.658 Anisoles 0.658 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Organooxygen compounds; Tertiary alcohols; Carbonyl compounds; Phenol ethers; Benzenoids; Cyclic ketones; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 393.192 626 10.432 731134800349395149 731117854023115698 7416 +1 C22H25NO5 [M + H]+ C22H26NO5+ Alkaloids 0.659 Lysine alkaloids 0.167 Piperidine alkaloids 0.385 Benzenoids 0.966 Phenol ethers 0.532 Phenol ethers 0.532 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 384.181 626 10.432 731130435412688364 731117854060864438 7417 +1 C29H37N7O7 [M + H]+ C29H38N7O7+ Amino acids and Peptides 0.701 Oligopeptides 0.902 Cyclic peptides 0.360 Organic acids and derivatives 0.993 Carboxylic acids and derivatives 0.976 Amino acids, peptides, and analogues 0.964 Amino acids and derivatives 0.958 N-acyl-alpha amino acids and derivatives 0.544 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Pyrrolidinecarboxamides; Alpha amino acid amides; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Valine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 596.284 626 10.433 731130382434433883 731117854098613178 7418 +1 C22H24O6 [M + H]+ C22H25O6+ Shikimates and Phenylpropanoids 0.982 Diarylheptanoids 0.646 Chalcones 0.380 Organoheterocyclic compounds 0.838 Benzodioxoles 0.748 Benzodioxoles 0.748 Organic compounds; Organoheterocyclic compounds; Styrenes; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Acryloyl compounds; Benzodioxoles; Organooxygen compounds; Enones; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 385.165 626 10.433 731130382270856015 731117854136361918 7419 +1 C23H30O8 [M - H2O + H]+ C23H29O7+ Polyketides 0.766 Lignans 0.285 Open-chain polyketides 0.031 Benzenoids 0.819 Phenol ethers 0.719 Anisoles 0.724 Anisoles 0.724 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Organooxygen compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 417.192 626 10.434 731130381415217988 731117854257996746 7422 +1 C34H42N2O6 [M + H]+ C34H43N2O6+ Alkaloids 0.984 Lysine alkaloids 0.995 Piperidine alkaloids 0.999 Organoheterocyclic compounds 1.000 Benzodioxoles 0.996 Benzodioxoles 0.996 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 575.312 626 10.435 731130374981155597 731117854337688530 7424 +1 C22H22N2O4 [M + Na]+ C22H22N2NaO4+ Alkaloids 0.879 Tyrosine alkaloids 0.150 Strychnos type 0.021 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.708 Alkyl aryl ethers 0.597 Alkyl aryl ethers 0.597 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 401.148 626 10.435 731130427099577682 731117854299939790 7423 +1 C21H24O5 [M + H]+ C21H25O5+ Shikimates and Phenylpropanoids 0.998 Lignans 0.993 Furanoid lignans 0.745 Lignans, neolignans and related compounds 0.814 Lignans, neolignans and related compounds 0.814 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 357.170 626 10.436 731130434015985095 731117854379631574 7425 +1 C23H30O8 [M + Na]+ C23H30NaO8+ Shikimates and Phenylpropanoids 0.522 Lignans 0.807 Depsides and depsidones 0.722 Lignans, neolignans and related compounds 0.556 Lignans, neolignans and related compounds 0.556 Organic compounds; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Benzoic acids and derivatives; Methoxyphenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Methoxybenzoic acids and derivatives; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 457.184 626 10.437 731130377879419705 731117854421574618 7426 +1 C11H12O4 [M + H]+ C11H13O4+ Polyketides 0.713 Cyclic polyketides 0.523 2-pyrone derivatives 0.407 Benzenoids 0.600 Phenol ethers 0.512 Anisoles 0.516 Anisoles 0.516 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 209.081 626 10.437 731130387249494962 731117854463517662 7427 +1 C17H32O4 [M - H2O + H]+ C17H31O3+ Fatty acids 0.923 Fatty acyls 0.884 Fatty alcohols 0.961 Lipids and lipid-like molecules 0.936 Fatty Acyls 0.893 Fatty alcohols 0.812 Long-chain fatty alcohols 0.838 Long-chain fatty alcohols 0.838 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Fatty alcohols; Secondary alcohols; Fatty alcohol esters; Carbonyl compounds; Polyols; 1,2-diols; Long-chain fatty alcohols; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 283.227 626 10.437 731130436918443532 731117854539015138 7428 +1 C22H22N2O4 [M - H2O + Na]+ C22H20N2NaO3+ Amino acids and Peptides 0.388 Tryptophan alkaloids 0.176 Simple coumarins 0.039 Organic acids and derivatives 0.933 Carboxylic acids and derivatives 0.878 Amino acids, peptides, and analogues 0.616 Amino acids and derivatives 0.615 Amino acids and derivatives 0.615 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 383.137 626 10.438 731130385013930876 731117854576763878 7430 +1 C23H30O8 [M + H3N + H]+ C23H34NO8+ Polyketides 0.574 Lignans 0.463 Depsides and depsidones 0.036 Benzenoids 0.919 Phenol ethers 0.871 Anisoles 0.872 Anisoles 0.872 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 452.229 626 10.438 731130426071973161 731117854618706922 7431 +1 C27H33NO6 [M + H]+ C27H34NO6+ Alkaloids 0.527 Ornithine alkaloids 0.197 Stemona alkaloids 0.040 Benzenoids 0.724 Benzene and substituted derivatives 0.508 Benzene and substituted derivatives 0.508 Organic compounds; Organoheterocyclic compounds; Ketones; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 468.239 626 10.440 731130429372890490 731117854656455662 7432 +1 C22H21ClN2O8 [M + H]+ C22H22ClN2O8+ Alkaloids 0.079 Anthranilic acid alkaloids 0.053 Simple coumarins 0.044 Benzenoids 0.980 Phenol ethers 0.522 Phenol ethers 0.522 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl chlorides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Organochlorides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 477.106 626 10.441 731130431570705831 731117854731953142 7434 +1 C21H25NO7S [M + K]+ C21H25KNO7S+ Shikimates and Phenylpropanoids 0.203 Peptide alkaloids 0.022 Menthane monoterpenoids 0.012 Benzenoids 0.987 Phenol ethers 0.746 Anisoles 0.655 Anisoles 0.655 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organosulfonic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Sulfonyls; Organosulfonamides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 474.098 626 10.441 731130463380307683 731117854773896186 7435 +1 C19H39NO4 [M + H]+ C19H40NO4+ Fatty acids 0.981 Spingolipids 0.570 Sphingoid bases 0.687 Lipids and lipid-like molecules 0.875 Fatty Acyls 0.822 Fatty Acyls 0.822 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Secondary alcohols; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 346.296 626 10.442 731130432870940093 731117854811644926 7436 +1 C22H22N2O4 [M + H]+ C22H23N2O4+ Alkaloids 0.803 Tryptophan alkaloids 0.209 Piperidine alkaloids 0.102 Organic acids and derivatives 0.936 Carboxylic acids and derivatives 0.905 Amino acids, peptides, and analogues 0.636 Amino acids and derivatives 0.635 Amino acids and derivatives 0.635 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 379.166 627 10.442 731130387207551912 731117854857782274 7437 +1 C22H24N2O3 [M + K]+ C22H24KN2O3+ Alkaloids 0.660 Flavonoids 0.293 Isoquinoline alkaloids 0.167 Benzenoids 0.999 Phenol ethers 0.622 Phenol ethers 0.622 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 403.141 627 10.442 731130444900204119 731117854895531014 7438 +1 C21H22O4 [M + H]+ C21H23O4+ Shikimates and Phenylpropanoids 0.999 Lignans 0.930 Furanoid lignans 0.190 Lignans, neolignans and related compounds 0.548 Lignans, neolignans and related compounds 0.548 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 339.160 627 10.442 731130398456675355 731117854941668362 7439 +1 C17H32O4 [M + Na]+ C17H32NaO4+ Shikimates and Phenylpropanoids 0.346 Aromatic polyketides 0.140 Simple aromatic polyketides 0.023 Organoheterocyclic compounds 0.934 Benzodioxoles 0.864 Benzodioxoles 0.864 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 323.220 627 10.443 731130428479503720 731117854979417102 7440 +1 C23H24O6 [M + H]+ C23H25O6+ Shikimates and Phenylpropanoids 0.934 Coumarins 0.567 Rotenoids 0.448 Phenylpropanoids and polyketides 0.829 Coumarins and derivatives 0.511 Coumarins and derivatives 0.511 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Coumarins and derivatives; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Pyranones and derivatives; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 397.163 627 10.443 731130391544462281 731117855017165842 7441 +1 C20H24O5 [M + Na]+ C20H24NaO5+ Shikimates and Phenylpropanoids 0.971 Lignans 0.782 Dibenzylbutane lignans 0.224 Benzenoids 0.985 Phenol ethers 0.860 Anisoles 0.872 Anisoles 0.872 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 367.152 627 10.443 731130389791243198 731117855092663322 7443 +1 C22H28O6 [M + Na]+ C22H28NaO6+ Shikimates and Phenylpropanoids 0.988 Lignans 0.973 Neolignans 0.804 Lignans, neolignans and related compounds 0.812 Lignans, neolignans and related compounds 0.812 Organic compounds; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Secondary alcohols; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 411.179 627 10.443 731130434510912978 731117855134606366 7444 +1 C36H42N2O6 [M + H]+ C36H43N2O6+ Alkaloids 0.658 Tyrosine alkaloids 0.406 Isoquinoline alkaloids 0.200 Organoheterocyclic compounds 0.980 Benzodioxoles 0.880 Benzodioxoles 0.880 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Aralkylamines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 599.312 627 10.444 731130403091381315 731117855172355106 7445 +1 C22H28O6 [M + H3N + H]+ C22H32NO6+ Shikimates and Phenylpropanoids 0.993 Lignans 0.989 Furanoid lignans 0.622 Lignans, neolignans and related compounds 0.726 Lignans, neolignans and related compounds 0.726 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Phenylpropanes; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 406.223 627 10.445 731130412947995821 731117855247852586 7447 +1 C24H35NO6 [M + H]+ C24H36NO6+ Alkaloids 0.828 Tyrosine alkaloids 0.871 Isoquinoline alkaloids 0.647 Benzenoids 0.965 Phenol ethers 0.938 Anisoles 0.915 Anisoles 0.915 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 434.255 627 10.447 731130469118115591 731117855285601326 7448 +1 C22H20N2O3 [M + H]+ C22H21N2O3+ Alkaloids 0.831 Anthranilic acid alkaloids 0.214 Acridone alkaloids 0.068 Benzenoids 0.998 Benzene and substituted derivatives 0.940 Benzene and substituted derivatives 0.940 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 361.155 627 10.447 731130430945754524 731117855323350066 7449 +1 C14H15NO [M + H]+ C14H16NO+ Alkaloids 0.793 Lysine alkaloids 0.383 Piperidine alkaloids 0.525 Benzenoids 0.996 Benzene and substituted derivatives 0.979 Benzene and substituted derivatives 0.979 Organic compounds; Organoheterocyclic compounds; Ketones; Piperidines; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 214.123 627 10.448 731130463938150126 731117855361098806 7450 +1 C20H23NO6 [M + H]+ C20H24NO6+ Alkaloids 0.921 Tyrosine alkaloids 0.636 Isoquinoline alkaloids 0.023 Benzenoids 0.996 Benzene and substituted derivatives 0.927 Methoxybenzenes 0.893 Dimethoxybenzenes 0.882 Dimethoxybenzenes 0.882 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Benzamides; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 374.160 627 10.449 731130410930535574 731117855398847546 7451 +1 C22H27O6 [M + H]+ C22H28O6+ Shikimates and Phenylpropanoids 0.997 Lignans 0.996 Furanoid lignans 0.741 Lignans, neolignans and related compounds 0.845 Lignans, neolignans and related compounds 0.845 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Phenylpropanes; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 388.189 627 10.452 731130408871132300 731117855436596286 7452 +1 C22H22N2O3 [M + H]+ C22H23N2O3+ Alkaloids 0.548 Tryptophan alkaloids 0.433 Simple coumarins 0.029 Organic acids and derivatives 0.938 Carboxylic acids and derivatives 0.852 Amino acids, peptides, and analogues 0.651 Amino acids and derivatives 0.651 Amino acids and derivatives 0.651 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 363.171 627 10.452 731130413593918650 731117855516288070 7454 +2 C31H42N2O10 [M + Na]+ C31H42N2NaO10+ Amino acids and Peptides 0.490 Macrolides 0.823 Erythromycins 0.331 Organic acids and derivatives 0.986 Carboxylic acids and derivatives 0.948 Carboxylic acid derivatives 0.934 Carboxylic acid esters 0.807 Carboxylic acid esters 0.807 Organic compounds; Organoheterocyclic compounds; Lactones; Ketones; Alcohols and polyols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 625.276 627 10.453 731130414457945286 731117855554036810 7455 +1 C22H26O4 [M + H]+ C22H27O4+ Shikimates and Phenylpropanoids 0.966 Lignans 0.658 Furanoid lignans 0.164 Benzenoids 0.980 Phenol ethers 0.895 Anisoles 0.919 Anisoles 0.919 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 355.191 627 10.456 731130487896014711 731117855595979854 7456 +1 C14H16O [M + H]+ C14H17O+ Terpenoids 0.968 Sesquiterpenoids 0.870 Humulane sesquiterpenoids 0.121 Lipids and lipid-like molecules 0.521 Prenol lipids 0.623 Prenol lipids 0.623 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organooxygen compounds; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 201.128 628 10.458 731130489762480013 731117855633728594 7457 +2 C15H16O2 [M - H2O + H]+ C15H15O+ Terpenoids 0.966 Sesquiterpenoids 0.932 Humulane sesquiterpenoids 0.313 Lipids and lipid-like molecules 0.553 Prenol lipids 0.559 Prenol lipids 0.559 Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Organooxygen compounds; Carbonyl compounds; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 211.112 628 10.458 731130500508287019 731117855671477334 7458 +1 C17H20O4 [M + Na]+ C17H20NaO4+ Polyketides 0.458 Sesquiterpenoids 0.094 Azaphilones 0.086 Benzenoids 0.735 Benzene and substituted derivatives 0.551 Benzene and substituted derivatives 0.551 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 311.126 628 10.459 731130497568079863 731117855709226074 7459 +1 C19H15NO5 [M + H]+ C19H16NO5+ Alkaloids 0.998 Tyrosine alkaloids 0.995 Aporphine alkaloids 0.793 Benzenoids 0.999 Phenanthrenes and derivatives 0.755 Phenanthrenes and derivatives 0.755 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Phenanthrenes and derivatives; Alkyl aryl ethers; Anisoles; Lactams; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Phenol ethers; Benzenoids; Isoquinolines and derivatives; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 338.103 628 10.459 731130439829290535 731117855751169118 7460 +1 C18H37NO3 [M + H]+ C18H38NO3+ Fatty acids 0.999 Spingolipids 0.998 Sphingoid bases 0.997 Lipids and lipid-like molecules 0.508 Sphingolipids 0.291 Ceramides 0.511 Phytoceramides 0.618 Phytoceramides 0.618 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Monoalkylamines; Ceramides; Secondary alcohols; 1,2-aminoalcohols; Polyols; Amines; Primary amines; Alkanolamines; Phytoceramides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 316.285 628 10.460 731130501170987095 731117855793112162 7461 +1 C15H20O4 [M - H4O2 + H]+ C15H17O2+ Terpenoids 0.992 Sesquiterpenoids 0.984 Guaiane sesquiterpenoids 0.393 Lipids and lipid-like molecules 0.801 Prenol lipids 0.847 Terpene lactones 0.837 Sesquiterpene lactones 0.727 Sesquiterpene lactones 0.727 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Alcohols and polyols; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Gamma butyrolactones; Terpene lactones; Sesquiterpene lactones; Sesquiterpenoids; Carbonyl compounds; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 229.123 628 10.460 731130407403125871 731117855835055206 7462 +1 C17H20O4 [M + H]+ C17H21O4+ Terpenoids 0.996 Sesquiterpenoids 0.961 Guaiane sesquiterpenoids 0.477 Lipids and lipid-like molecules 0.914 Prenol lipids 0.896 Terpene lactones 0.831 Sesquiterpene lactones 0.785 Sesquiterpene lactones 0.785 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Terpene lactones; Sesquiterpene lactones; Sesquiterpenoids; Naphthofurans; Carbonyl compounds; Dihydrofurans; Butenolides; Tetrahydrofurans; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 289.144 628 10.460 731130522847150351 731117855876998250 7463 +1 C8H15N5O3 [M + H]+ C8H16N5O3+ Amino acids and Peptides 0.274 Small peptides 0.256 Aminoacids 0.154 Organoheterocyclic compounds 0.967 Triazines 0.628 1,3,5-triazines 0.730 Alkoxy-S-triazines 0.639 Alkoxy-S-triazines 0.639 Organic compounds; Organoheterocyclic compounds; Triazines; Organonitrogen compounds; Organooxygen compounds; Aminotriazines; Amines; Primary amines; Organic oxides; 1,3,5-triazines; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Alkoxy-S-triazines; Organic nitrogen compounds; Chemical entities 230.126 628 10.461 731130491075297173 731117855914746990 7464 +1 C28H31NO11 [M + H]+ C28H32NO11+ Polyketides 0.723 Tyrosine alkaloids 0.395 Depsides and depsidones 0.324 Organic acids and derivatives 0.980 Carboxylic acids and derivatives 0.960 Amino acids, peptides, and analogues 0.781 Amino acids and derivatives 0.779 Amino acids and derivatives 0.779 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Acetals; Carbonyl compounds; Trialkylamines; Phenol ethers; Benzenoids; Amines; Aryl ketones; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 558.198 628 10.469 731130571152949902 731117855956690034 7465 +1 C19H15NO5 [M + Na]+ C19H15NNaO5+ Alkaloids 0.996 Tyrosine alkaloids 0.998 Isoquinoline alkaloids 0.848 Organoheterocyclic compounds 0.994 Isoquinolines and derivatives 0.863 Isoquinolines and derivatives 0.863 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Phenol ethers; Benzenoids; Isoquinolines and derivatives; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 360.084 629 10.478 731130408757886080 731117855994438774 7466 +1 C32H36N2O6 [M + H]+ C32H37N2O6+ Alkaloids 0.735 Lysine alkaloids 0.408 Piperidine alkaloids 0.621 Organoheterocyclic compounds 0.995 Benzodioxoles 0.971 Benzodioxoles 0.971 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 545.265 629 10.478 731130575024292529 731117856040576122 7467 +1 C17H19NO4 [M + H]+ C17H20NO4+ Alkaloids 0.998 Lysine alkaloids 0.998 Piperidine alkaloids 0.996 Alkaloids and derivatives 0.618 Alkaloids and derivatives 0.618 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 302.139 629 10.479 731130417767251185 731117856082519166 7468 +1 C18H23NO3 [M + H]+ C18H24NO3+ Alkaloids 0.839 Lysine alkaloids 0.967 Piperidine alkaloids 0.980 Organoheterocyclic compounds 0.999 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 302.176 629 10.480 731130579642221270 731117856124462210 7469 +1 C18H15NO4 [M + H]+ C18H16NO4+ Alkaloids 0.999 Tyrosine alkaloids 0.989 Aporphine alkaloids 0.919 Alkaloids and derivatives 0.852 Aristolactams 0.928 Aristolactams 0.928 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Phenanthrenes and derivatives; Alkyl aryl ethers; Anisoles; Lactams; Ethers; Organic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Carboxylic acid amides; Isoindoles and derivatives; Isoindolones; Phenol ethers; Benzenoids; Aristolactams; Phenanthrols; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 310.108 629 10.482 731130411056364705 731117856166405254 7470 +1 C15H24O2 [M + Na]+ C15H24NaO2+ Terpenoids 0.990 Sesquiterpenoids 0.925 Caryophyllane sesquiterpenoids 0.219 Lipids and lipid-like molecules 0.725 Prenol lipids 0.701 Sesquiterpenoids 0.507 Sesquiterpenoids 0.507 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 259.167 629 10.482 731130414621523152 731117856208348298 7471 +1 C25H32O8 [M + H]+ C25H33O8+ Shikimates and Phenylpropanoids 0.999 Lignans 0.999 Furanoid lignans 0.923 Lignans, neolignans and related compounds 0.935 Furanoid lignans 0.950 Tetrahydrofuran lignans 0.758 7,7'-epoxylignans 0.879 7,7'-epoxylignans 0.879 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 461.218 629 10.485 731130416894835931 731117856246097038 7472 +1 C12H15O3 [M]+ C12H16O3+ Shikimates and Phenylpropanoids 0.933 Phenylpropanoids (C6-C3) 0.988 Cinnamic acids and derivatives 0.940 Benzenoids 0.999 Benzene and substituted derivatives 0.968 Methoxybenzenes 0.973 Dimethoxybenzenes 0.636 Dimethoxybenzenes 0.636 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 208.110 629 10.488 731130417087773926 731117856376120474 7475 +1 C12H16O4 [M + H]+ C12H17O4+ Shikimates and Phenylpropanoids 0.826 Phenylpropanoids (C6-C3) 0.966 Cinnamic acids and derivatives 0.788 Benzenoids 0.999 Benzene and substituted derivatives 0.976 Methoxybenzenes 0.963 Dimethoxybenzenes 0.565 Dimethoxybenzenes 0.565 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 225.113 629 10.488 731130422641032466 731117856334177430 7474 +1 C17H13O4 [M + H]+ C17H14O4+ Polyketides 0.638 Flavonoids 0.361 Flavones 0.760 Phenylpropanoids and polyketides 0.519 Flavonoids 0.560 Flavones 0.583 Flavones 0.583 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavones; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 282.089 629 10.489 731130423442144541 731117856464200866 7477 +1 C21H22O6 [M + Na]+ C21H22NaO6+ Shikimates and Phenylpropanoids 0.924 Coumarins 0.445 Furocoumarins 0.234 Organoheterocyclic compounds 0.756 Benzopyrans 0.556 1-benzopyrans 0.521 1-benzopyrans 0.521 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 393.132 629 10.490 731130427237989725 731117856501949606 7478 +1 C12H16O3 [M + H]+ C12H17O3+ Shikimates and Phenylpropanoids 0.870 Phenylpropanoids (C6-C3) 0.975 Cinnamic acids and derivatives 0.737 Benzenoids 1.000 Benzene and substituted derivatives 0.985 Methoxybenzenes 0.974 Dimethoxybenzenes 0.622 Dimethoxybenzenes 0.622 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 209.117 629 10.490 731130429167369583 731117856543892650 7479 +1 C20H18O4 [M + H]+ C20H19O4+ Shikimates and Phenylpropanoids 0.998 Lignans 0.977 Furofuranoid lignans 0.264 Lignans, neolignans and related compounds 0.857 Lignans, neolignans and related compounds 0.857 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 323.128 629 10.490 731130438831046171 731117856585835694 7480 +1 C14H19NO [M + H]+ C14H20NO+ Alkaloids 0.576 Ornithine alkaloids 0.256 Cinnamic acid amides 0.068 Organoheterocyclic compounds 0.977 Pyrrolidines 0.936 N-acylpyrrolidines 0.707 N-acylpyrrolidines 0.707 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 218.154 629 10.491 731130435152641511 731117856669721782 7482 +1 C21H18O4 [M + H]+ C21H19O4+ Shikimates and Phenylpropanoids 0.979 Lignans 0.402 Arylnaphthalene and aryltetralin lignans 0.218 Benzenoids 0.999 Naphthalenes 0.534 Naphthalenes 0.534 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 335.128 630 10.492 731130426495597883 731117856711664826 7483 +1 C21H22O6 [M - H2O + H]+ C21H21O5+ Shikimates and Phenylpropanoids 0.999 Lignans 0.999 Furofuranoid lignans 0.955 Lignans, neolignans and related compounds 0.979 Furanoid lignans 0.993 Furofuran lignans 0.961 Furofuran lignans 0.961 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Acetals; Furofurans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 353.139 630 10.492 731130432740916658 731117856753607870 7484 +1 C24H32O7 [M + H]+ C24H33O7+ Shikimates and Phenylpropanoids 0.999 Lignans 0.999 Furanoid lignans 0.954 Lignans, neolignans and related compounds 0.923 Furanoid lignans 0.932 Tetrahydrofuran lignans 0.821 7,7'-epoxylignans 0.902 7,7'-epoxylignans 0.902 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 433.223 630 10.493 731130441486040626 731117856837493958 7486 +1 C27H15NO7 [M + Na]+ C27H15NNaO7+ Alkaloids 0.694 Tyrosine alkaloids 0.304 Isoquinoline alkaloids 0.149 Organoheterocyclic compounds 0.968 Benzodioxoles 0.960 Benzodioxoles 0.960 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 488.077 630 10.494 731130446796029549 731117856875242698 7487 +1 C15H18O3 [M + H]+ C15H19O3+ Terpenoids 0.510 Sesquiterpenoids 0.379 Naphthoquinones 0.297 Benzenoids 0.949 Phenol ethers 0.752 Anisoles 0.783 Anisoles 0.783 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 247.133 630 10.495 731130448301784707 731117856912991438 7488 +1 C27H25NO5 [M + Na]+ C27H25NNaO5+ Alkaloids 0.389 Tryptophan alkaloids 0.262 Carbazole alkaloids 0.278 Benzenoids 0.996 Phenol ethers 0.554 Phenol ethers 0.554 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 466.163 630 10.496 731130441788030525 731117856950740178 7489 +1 C15H20 [M + H]+ C15H21+ Terpenoids 0.998 Sesquiterpenoids 0.979 Caryophyllane sesquiterpenoids 0.315 Lipids and lipid-like molecules 0.833 Prenol lipids 0.792 Sesquiterpenoids 0.745 Sesquiterpenoids 0.745 Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Sesquiterpenoids; Hydrocarbons; Olefins; Cyclic olefins; Polycyclic hydrocarbons; Unsaturated hydrocarbons; Unsaturated aliphatic hydrocarbons; Branched unsaturated hydrocarbons; Chemical entities 201.164 630 10.496 731130442224238163 731117856992683222 7490 +1 C15H27NO2S [M + H]+ C15H28NO2S+ Terpenoids 0.688 Fatty amides 0.518 Primary amides 0.114 Lipids and lipid-like molecules 0.724 Prenol lipids 0.593 Prenol lipids 0.593 Organic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 286.184 630 10.496 731130452181515930 731117857030431962 7491 +1 C14H14O3 [M + H]+ C14H15O3+ Shikimates and Phenylpropanoids 0.822 Coumarins 0.399 Pyranocoumarins 0.203 Organoheterocyclic compounds 0.892 Benzopyrans 0.538 1-benzopyrans 0.594 1-benzopyrans 0.594 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 231.102 630 10.498 731130448154984056 731117857072375006 7492 +1 C27H25NO5 [M + H]+ C27H26NO5+ Shikimates and Phenylpropanoids 0.316 Chromanes 0.106 Isoquinoline alkaloids 0.046 Benzenoids 0.996 Phenol ethers 0.674 Phenol ethers 0.674 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 444.181 630 10.500 731130479113142074 731117857152066790 7494 +1 C15H20O [M + H]+ C15H21O+ Terpenoids 0.990 Sesquiterpenoids 0.915 Humulane sesquiterpenoids 0.312 Lipids and lipid-like molecules 0.719 Prenol lipids 0.787 Sesquiterpenoids 0.576 Sesquiterpenoids 0.576 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Carbonyl compounds; Cyclic ketones; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 217.159 630 10.500 731130502961954924 731117857189815530 7495 +1 C30H34N2O7 [M + H]+ C30H35N2O7+ Amino acids and Peptides 0.304 Coumarins 0.098 Simple coumarins 0.043 Benzenoids 0.980 Phenol ethers 0.550 Phenol ethers 0.550 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 535.245 630 10.500 731130509379240092 731117857231758574 7496 +1 C14H16O4 [M + H]+ C14H17O4+ Shikimates and Phenylpropanoids 0.562 Lignans 0.374 Naphthoquinones 0.074 Benzenoids 0.996 Naphthalenes 0.504 Naphthalenes 0.504 Organic compounds; Naphthalenes; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 249.112 630 10.501 731130458833682131 731117857269507314 7497 +1 C33H36N2O7 [M + H]+ C33H37N2O7+ Shikimates and Phenylpropanoids 0.701 Flavonoids 0.551 Flavones 0.251 Organoheterocyclic compounds 0.857 Benzopyrans 0.819 1-benzopyrans 0.847 Chromones 0.640 Chromones 0.640 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Pyranones and derivatives; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; 1-benzopyrans; Vinylogous acids; Aralkylamines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 573.260 630 10.504 731130537074229670 731117857307256054 7498 +1 C29H37N5O6 [M + Na]+ C29H37N5NaO6+ Amino acids and Peptides 0.480 Oligopeptides 0.433 Cyclic peptides 0.095 Organic acids and derivatives 0.986 Carboxylic acids and derivatives 0.954 Amino acids, peptides, and analogues 0.877 Amino acids and derivatives 0.872 Alpha amino acids and derivatives 0.636 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Piperazines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Diazinanes; Benzenoids; Amines; Tertiary amines; Tertiary alkylarylamines; Dialkylarylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 574.264 630 10.505 731130521232343269 731117857382753534 7500 +2 C24H31N5O4 [M + Na]+ C24H31N5NaO4+ Amino acids and Peptides 0.507 Pseudoalkaloids (transamidation) 0.090 Benzodiazepine alkaloids 0.058 Benzenoids 0.975 Benzene and substituted derivatives 0.727 Benzene and substituted derivatives 0.727 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 476.229 630 10.505 731130542631682492 731117857420502274 7501 +2 C26H24ClN3O6 [M + K]+ C26H24ClKN3O6+ Alkaloids 0.665 Tryptophan alkaloids 0.086 Isoquinoline alkaloids 0.049 Benzenoids 0.985 Phenol ethers 0.955 Anisoles 0.941 Anisoles 0.941 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl chlorides; Organochlorides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 548.098 630 10.507 731130801063724901 731117857495999750 7502 +1 C31H34N2O7 [M + H]+ C31H35N2O7+ Shikimates and Phenylpropanoids 0.618 Coumarins 0.491 Simple coumarins 0.174 Phenylpropanoids and polyketides 0.625 Coumarins and derivatives 0.543 Coumarins and derivatives 0.543 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Coumarins and derivatives; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Pyranones and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 547.244 630 10.508 731130479931031365 731117857533748490 7504 +1 C17H14O4 [M + H]+ C17H15O4+ Shikimates and Phenylpropanoids 0.999 Isoflavonoids 0.849 Isoflavones 0.330 Phenylpropanoids and polyketides 0.994 Isoflavonoids 0.977 Isoflav-3-enes 0.816 Isoflav-3-enones 0.826 Isoflav-3-enones 0.826 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Coumarins and derivatives; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Pyranones and derivatives; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Isoflavonoids; Isoflav-3-enes; Isoflav-3-enones; 1-benzopyrans; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 283.097 630 10.508 731130513263165629 731117857571497230 7505 +1 C25H37NO7 [M + H]+ C25H38NO7+ Polyketides 0.677 Linear polyketides 0.842 Open-chain polyketides 0.580 Benzenoids 0.934 Phenol ethers 0.939 Anisoles 0.913 Anisoles 0.913 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dialkyl ethers; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 464.265 631 10.508 731130484825784161 731117857609245970 7506 +1 C13H14O3 [M + H]+ C13H15O3+ Shikimates and Phenylpropanoids 0.608 Coumarins 0.423 Pyranocoumarins 0.125 Benzenoids 0.997 Phenol ethers 0.939 Anisoles 0.943 Anisoles 0.943 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 219.102 631 10.509 731130441871916616 731117857684743446 7507 +1 C14H17NO [M + Na]+ C14H17NNaO+ Alkaloids 0.927 Lysine alkaloids 0.676 Piperidine alkaloids 0.539 Benzenoids 0.831 Benzene and substituted derivatives 0.540 Benzene and substituted derivatives 0.540 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 238.121 631 10.510 731130514190106824 731117857722492186 7509 +2 C25H28O3 [M + K]+ C25H28KO3+ Terpenoids 0.737 Carotenoids (C40) 0.217 Neolignans 0.060 Benzenoids 0.990 Phenol ethers 0.769 Anisoles 0.744 Anisoles 0.744 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 415.166 631 10.510 731130456862359240 731117857764435230 7510 +1 C23H26O8 [M + H3N + H]+ C23H30NO8+ Shikimates and Phenylpropanoids 0.997 Lignans 0.998 Furofuranoid lignans 0.357 Lignans, neolignans and related compounds 0.854 Furanoid lignans 0.917 Furofuran lignans 0.646 Furofuran lignans 0.646 Organic compounds; Organoheterocyclic compounds; Lactones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Dialkyl ethers; Carboxylic acid esters; Gamma butyrolactones; Lignans, neolignans and related compounds; Furofurans; Carbonyl compounds; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 448.197 631 10.510 731130491469561761 731117857844127014 7512 +1 C15H18O5 [M + H]+ C15H19O5+ Shikimates and Phenylpropanoids 0.614 Coumarins 0.543 Isocoumarins 0.604 Benzenoids 0.993 Phenol ethers 0.951 Anisoles 0.952 Anisoles 0.952 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organooxygen compounds; Secondary alcohols; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 279.123 631 10.510 731130495173132246 731117857802183970 7511 +1 C13H12O4 [M - H2O + H]+ C13H11O3+ Polyketides 0.629 Naphthalenes 0.816 Naphthalenes and derivatives 0.543 Benzenoids 1.000 Naphthalenes 0.684 Naphthalenes 0.684 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 215.071 631 10.511 731130454266085046 731117857881875754 7513 +1 C22H37NO3 [M + H]+ C22H38NO3+ Fatty acids 0.917 Fatty amides 0.833 N-acyl ethanolamines (endocannabinoids) 0.715 Lipids and lipid-like molecules 0.879 Fatty Acyls 0.753 Fatty amides 0.743 N-acyl amines 0.600 N-acyl amines 0.600 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Dialkyl ethers; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 364.285 631 10.511 731130468539301630 731117857923818798 7514 +4 C24H21ClN6O3S [M + Na]+ C24H21ClN6NaO3S+ Amino acids and Peptides 0.392 Oligopeptides 0.079 Cyclamides 0.015 Organoheterocyclic compounds 0.998 Azoles 0.935 Triazoles 0.704 Phenyltriazoles 0.503 Phenyltriazoles 0.503 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Halobenzenes; Triazoles; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Aniline and substituted anilines; Anilides; Organooxygen compounds; Azoles; Carboxylic acid amides; Aryl chlorides; Carboxylic acid derivatives; Chlorobenzenes; Thioethers; Organochlorides; Secondary carboxylic acid amides; Carbonyl compounds; Phenyltriazoles; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Sulfenyl compounds; N-arylamides; Alkylarylthioethers; Organic oxides; Methoxyanilines; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Aryl thioethers; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 531.095 631 10.511 731130494602706881 731117857999316278 7516 +1 C31H34N2O8 [M + H]+ C31H35N2O8+ Polyketides 0.492 Polycyclic aromatic polyketides 0.139 Anthracyclines 0.078 Organoheterocyclic compounds 0.922 Piperidines 0.490 N-acylpiperidines 0.631 N-acylpiperidines 0.631 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl ketones; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 563.240 631 10.511 731130511086321842 731117857961567538 7515 +1 C12H10O3 [M + H]+ C12H11O3+ Shikimates and Phenylpropanoids 0.879 Phenylpropanoids (C6-C3) 0.537 Cinnamic acids and derivatives 0.627 Organoheterocyclic compounds 0.947 Benzodioxoles 0.895 Benzodioxoles 0.895 Organic compounds; Organoheterocyclic compounds; Aldehydes; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Phenol ethers; Alpha,beta-unsaturated aldehydes; Enals; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 203.071 631 10.511 731130524587786523 731117858041259322 7517 +2 C24H22N4O4 [M + Na]+ C24H22N4NaO4+ Alkaloids 0.942 Tryptophan alkaloids 0.698 Carboline alkaloids 0.357 Organoheterocyclic compounds 0.978 Indoles and derivatives 0.517 Indoles 0.537 Indoles 0.537 Organic compounds; Organoheterocyclic compounds; Pyrroles; Indoles and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Indoles; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 453.153 631 10.511 731130495064080332 731117858074813758 7518 +1 C14H18O4 [M + H]+ C14H19O4+ Polyketides 0.593 Aromatic polyketides 0.169 Simple aromatic polyketides 0.191 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.750 Alkyl aryl ethers 0.693 Alkyl aryl ethers 0.693 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 251.128 631 10.511 731130476252626729 731117858154505542 7520 +1 C23H30O7 [M - H2O + H]+ C23H29O6+ Shikimates and Phenylpropanoids 0.999 Lignans 0.999 Furanoid lignans 0.940 Lignans, neolignans and related compounds 0.933 Furanoid lignans 0.938 Tetrahydrofuran lignans 0.807 7,7'-epoxylignans 0.900 7,7'-epoxylignans 0.900 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 401.197 631 10.511 731130481948491600 731117858234197326 7522 +1 C15H20O4 [M + H]+ C15H21O4+ Shikimates and Phenylpropanoids 0.820 Lignans 0.499 Cinnamic acids and derivatives 0.229 Benzenoids 0.994 Phenol ethers 0.981 Anisoles 0.975 Anisoles 0.975 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 265.144 631 10.511 731130501909184603 731117858192254282 7521 +1 C14H16O3 [M + H]+ C14H17O3+ Shikimates and Phenylpropanoids 0.363 Coumarins 0.402 Pyranocoumarins 0.194 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.573 Alkyl aryl ethers 0.563 Alkyl aryl ethers 0.563 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organooxygen compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 233.118 631 10.511 731130548239467025 731117858116756802 7519 +1 C23H30O7 [M + H]+ C23H31O7+ Shikimates and Phenylpropanoids 0.999 Lignans 0.999 Furanoid lignans 0.957 Lignans, neolignans and related compounds 0.922 Furanoid lignans 0.927 Tetrahydrofuran lignans 0.817 7,7'-epoxylignans 0.910 7,7'-epoxylignans 0.910 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 419.207 631 10.511 731130495395430369 731117858393580890 7525 +1 C13H12O4 [M + H]+ C13H13O4+ Shikimates and Phenylpropanoids 0.835 Styrylpyrones 0.825 Kavalactones and derivatives 0.828 Phenylpropanoids and polyketides 0.355 Kavalactones 0.532 Kavalactones 0.532 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Benzodioxoles; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Acetals; Kavalactones; Carbonyl compounds; Benzenoids; Methyl esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 233.081 631 10.511 731130530627584371 731117858313889110 7524 +1 C14H14O5 [M + H]+ C14H15O5+ Polyketides 0.771 Naphthalenes 0.693 Naphthoquinones 0.328 Benzenoids 0.998 Phenol ethers 0.889 Anisoles 0.887 Anisoles 0.887 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organooxygen compounds; Monocarboxylic acids and derivatives; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 263.092 631 10.512 731130498197225489 731117858431329630 7527 +1 C23H22O6 [M + H]+ C23H23O6+ Shikimates and Phenylpropanoids 0.999 Isoflavonoids 0.996 Rotenoids 0.934 Phenylpropanoids and polyketides 0.988 Isoflavonoids 0.994 Rotenoids 0.925 Rotenones 0.905 Rotenones 0.905 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Pyranones and derivatives; Isoflavones; Rotenoids; Phenol ethers; Benzenoids; Isoflavonoids; Isoflav-2-enes; 1-benzopyrans; Rotenones; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 395.150 631 10.512 731130507395334281 731117858473272674 7528 +1 C14H17NO [M + H]+ C14H18NO+ Alkaloids 0.994 Ornithine alkaloids 0.492 Tropane alkaloids 0.631 Organoheterocyclic compounds 0.890 Pyrrolidines 0.559 N-alkylpyrrolidines 0.506 N-alkylpyrrolidines 0.506 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 216.139 631 10.513 731130483051593563 731117858603296110 7531 +1 C20H29NO4 [M + H]+ C20H30NO4+ Alkaloids 0.508 Lysine alkaloids 0.575 Piperidine alkaloids 0.783 Lipids and lipid-like molecules 0.638 Fatty Acyls 0.660 Fatty amides 0.633 N-acyl amines 0.566 N-acyl amines 0.566 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 348.217 631 10.513 731130519269408985 731117858561353066 7530 +1 C17H22O4 [M + H]+ C17H23O4+ Terpenoids 0.997 Sesquiterpenoids 0.974 Guaiane sesquiterpenoids 0.444 Lipids and lipid-like molecules 0.925 Prenol lipids 0.906 Terpene lactones 0.789 Sesquiterpene lactones 0.767 Eudesmanolides, secoeudesmanolides, and derivatives 0.538 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Terpene lactones; Sesquiterpene lactones; Sesquiterpenoids; Naphthofurans; Eudesmanolides, secoeudesmanolides, and derivatives; Carbonyl compounds; Furanones; Dihydrofurans; Butenolides; Tetrahydrofurans; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 291.160 631 10.513 731130545605444076 731117858653627762 7532 +1 C19H17O6 [M + H]+ C19H18O6+ Shikimates and Phenylpropanoids 0.995 Flavonoids 0.586 Isoflavones 0.460 Phenylpropanoids and polyketides 0.979 Isoflavonoids 0.742 O-methylated isoflavonoids 0.597 7-O-methylated isoflavonoids 0.658 7-O-methylisoflavones 0.724 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Pyranones and derivatives; Isoflavones; Flavones; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Isoflavonoids; O-methylated isoflavonoids; 7-O-methylated isoflavonoids; 7-O-methylisoflavones; Isoflav-2-enes; 1-benzopyrans; Vinylogous esters; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 342.110 631 10.513 731130500873191489 731117858703959414 7533 +1 C23H26O8 [M - H2O + H]+ C23H25O7+ Shikimates and Phenylpropanoids 0.997 Lignans 0.999 Furofuranoid lignans 0.745 Lignans, neolignans and related compounds 0.909 Furanoid lignans 0.951 Furofuran lignans 0.857 Furofuran lignans 0.857 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Acetals; Furofurans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 413.160 631 10.513 731130809255200700 731117858745902458 7534 +1 C23H26O8 [M + H]+ C23H27O8+ Shikimates and Phenylpropanoids 0.998 Lignans 0.999 Furofuranoid lignans 0.731 Lignans, neolignans and related compounds 0.908 Furanoid lignans 0.955 Furofuran lignans 0.861 Furofuran lignans 0.861 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Acetals; Furofurans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 431.171 631 10.513 731130828049877068 731117858787845502 7535 +1 C24H33NO6 [M + H]+ C24H34NO6+ Alkaloids 0.878 Tyrosine alkaloids 0.797 Isoquinoline alkaloids 0.108 Benzenoids 0.994 Benzene and substituted derivatives 0.901 Methoxybenzenes 0.903 Dimethoxybenzenes 0.668 Dimethoxybenzenes 0.668 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 432.239 631 10.516 731130529247658333 731117858905286026 7538 +1 C33H38N2O7 [M + H]+ C33H39N2O7+ Shikimates and Phenylpropanoids 0.378 Tyrosine alkaloids 0.413 Isoquinoline alkaloids 0.309 Organoheterocyclic compounds 0.990 Benzopyrans 0.571 1-benzopyrans 0.569 1-benzopyrans 0.569 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 575.276 631 10.520 731130540840714673 731117858943034766 7539 +1 C12H8O3 [M + H]+ C12H9O3+ Shikimates and Phenylpropanoids 0.762 Styrylpyrones 0.320 Kavalactones and derivatives 0.323 Organoheterocyclic compounds 0.995 Benzodioxoles 0.980 Benzodioxoles 0.980 Organic compounds; Organoheterocyclic compounds; Aldehydes; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 201.055 631 10.521 731130505491120253 731117858984977810 7540 +1 C22H22O6 [M + H]+ C22H23O6+ Shikimates and Phenylpropanoids 0.998 Lignans 0.999 Dibenzocyclooctadienes lignans 0.425 Lignans, neolignans and related compounds 0.912 Furanoid lignans 0.632 Furanoid lignans 0.632 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 383.149 631 10.521 731130575229813436 731117859022726550 7541 +1 C28H28N2O4 [M + H]+ C28H29N2O4+ Amino acids and Peptides 0.653 Phenylpropanoids (C6-C3) 0.459 Cinnamic acid amides 0.619 Phenylpropanoids and polyketides 0.990 Cinnamic acids and derivatives 0.982 Cinnamic acid amides 0.915 Cinnamic acid amides 0.915 Organic compounds; Organoheterocyclic compounds; Styrenes; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 457.213 631 10.523 731130526697521468 731117859060475290 7542 +1 C22H26O6 [M + Na]+ C22H26NaO6+ Shikimates and Phenylpropanoids 0.985 Lignans 0.951 Furanoid lignans 0.373 Organoheterocyclic compounds 0.938 Benzodioxoles 0.963 Benzodioxoles 0.963 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 409.163 631 10.523 731130497182203884 731117859098224030 7543 +1 C25H35NO7 [M + H]+ C25H36NO7+ Alkaloids 0.965 Tyrosine alkaloids 0.973 Isoquinoline alkaloids 0.770 Organoheterocyclic compounds 0.729 Tetrahydroisoquinolines 0.554 Tetrahydroisoquinolines 0.554 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tertiary amines; Tetrahydroisoquinolines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 462.249 631 10.524 731130545215373792 731117859135972770 7544 +1 C20H20O4 [M + H]+ C20H21O4+ Shikimates and Phenylpropanoids 0.994 Lignans 0.762 Arylnaphthalene and aryltetralin lignans 0.161 Organoheterocyclic compounds 0.950 Benzodioxoles 0.936 Benzodioxoles 0.936 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 325.144 631 10.524 731130557588570722 731117859173721510 7545 +1 C16H17NO4 [M + H]+ C16H18NO4+ Amino acids and Peptides 0.945 Phenylpropanoids (C6-C3) 0.992 Cinnamic acid amides 0.998 Phenylpropanoids and polyketides 0.983 Cinnamic acids and derivatives 0.994 Cinnamic acid amides 0.797 Cinnamic acid amides 0.797 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid imides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Dicarboximides; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 288.124 632 10.526 731130500457955356 731117859211470250 7546 +1 C13H12O2 [M + H]+ C13H13O2+ Terpenoids 0.680 Sesquiterpenoids 0.536 Naphthoquinones 0.225 Benzenoids 0.902 Benzenoids 0.902 Organic compounds; Organoheterocyclic compounds; Organooxygen compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 201.091 632 10.526 731130505444982899 731117859253413294 7547 +1 C15H24O2 [M + H]+ C15H25O2+ Terpenoids 0.995 Sesquiterpenoids 0.946 Guaiane sesquiterpenoids 0.088 Lipids and lipid-like molecules 0.748 Prenol lipids 0.755 Sesquiterpenoids 0.670 Sesquiterpenoids 0.670 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organooxygen compounds; Dialkyl ethers; Sesquiterpenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 237.185 632 10.527 731130578807554768 731117859333105078 7549 +1 C15H24O2 [M - H2O + H]+ C15H23O+ Terpenoids 0.987 Sesquiterpenoids 0.950 Caryophyllane sesquiterpenoids 0.069 Lipids and lipid-like molecules 0.738 Prenol lipids 0.689 Sesquiterpenoids 0.542 Sesquiterpenoids 0.542 Organic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Prenol lipids; Primary alcohols; Organooxygen compounds; Sesquiterpenoids; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 219.175 632 10.529 731130579826770656 731117859375048122 7550 +1 C19H21O6 [M + H]+ C19H22O6+ Shikimates and Phenylpropanoids 0.964 Flavonoids 0.761 Chalcones 0.664 Phenylpropanoids and polyketides 0.874 Linear 1,3-diarylpropanoids 0.730 Cinnamylphenols 0.503 Cinnamylphenols 0.503 Organic compounds; Styrenes; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Acryloyl compounds; Benzoyl derivatives; Organooxygen compounds; Enones; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Alpha,beta-unsaturated carbonyl compounds; Linear 1,3-diarylpropanoids; Cinnamylphenols; Aryl ketones; Alpha,beta-unsaturated ketones; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 346.141 632 10.530 731130522801012997 731117859412796862 7551 +1 C16H19NO [M + H]+ C16H20NO+ Alkaloids 0.698 Lysine alkaloids 0.847 Piperidine alkaloids 0.709 Benzenoids 0.997 Phenols 0.836 1-hydroxy-2-unsubstituted benzenoids 0.763 1-hydroxy-2-unsubstituted benzenoids 0.763 Organic compounds; Organoheterocyclic compounds; Phenols; Piperidines; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 242.154 632 10.532 731130580854375153 731117859454739906 7552 +1 C11H12O4 [M + H]+ C11H13O4+ Polyketides 0.447 Phenylpropanoids (C6-C3) 0.736 Cinnamic acids and derivatives 0.470 Benzenoids 0.975 Phenol ethers 0.899 Anisoles 0.870 Anisoles 0.870 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 209.081 632 10.534 731130525799940390 731117859530237382 7553 +1 C24H30O7 [M + K]+ C24H30KO7+ Shikimates and Phenylpropanoids 0.968 Lignans 0.956 Neolignans 0.832 Lignans, neolignans and related compounds 0.618 Lignans, neolignans and related compounds 0.618 Organic compounds; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Phenylpropanes; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 469.163 632 10.535 731130509521846441 731117859567986122 7555 +1 C18H16O4 [M + H]+ C18H17O4+ Shikimates and Phenylpropanoids 0.993 Isoflavonoids 0.576 Pterocarpan 0.788 Organoheterocyclic compounds 0.799 Coumarans 0.517 Coumarans 0.517 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzenediols; Benzene and substituted derivatives; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Coumarans; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 297.113 632 10.535 731130528236831058 731117859647677902 7556 +1 C26H37NO7 [M + H]+ C26H38NO7+ Alkaloids 0.878 Tyrosine alkaloids 0.908 Isoquinoline alkaloids 0.676 Benzenoids 0.982 Phenol ethers 0.954 Anisoles 0.944 Anisoles 0.944 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Dialkyl ethers; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 476.265 632 10.538 731130609266590653 731117859693815250 7558 +1 C24H30O7 [M + Na]+ C24H30NaO7+ Shikimates and Phenylpropanoids 0.922 Lignans 0.953 Neolignans 0.459 Lignans, neolignans and related compounds 0.531 Lignans, neolignans and related compounds 0.531 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Lignans, neolignans and related compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 453.189 632 10.542 731130573044581018 731117859819644378 7561 +6 C16H19F3O3 [M + Na]+ C16H19F3NaO3+ Terpenoids 0.612 Monoterpenoids 0.149 Halogenated fatty acids 0.145 Benzenoids 0.918 Benzene and substituted derivatives 0.810 Benzene and substituted derivatives 0.810 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organooxygen compounds; Alkyl fluorides; Monocarboxylic acids and derivatives; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Alkyl halides; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 339.119 633 10.542 731130529277018479 731117859857393118 7562 +1 C22H24O4 [M + H]+ C22H25O4+ Shikimates and Phenylpropanoids 0.598 Lignans 0.523 Neolignans 0.098 Benzenoids 0.997 Phenanthrenes and derivatives 0.639 Phenanthrenes and derivatives 0.639 Organic compounds; Phenanthrenes and derivatives; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 353.175 633 10.543 731130521664356592 731117859899336162 7563 +1 C24H30O7 [M + H]+ C24H31O7+ Shikimates and Phenylpropanoids 0.996 Lignans 0.959 Furofuranoid lignans 0.506 Lignans, neolignans and related compounds 0.674 Furanoid lignans 0.607 Furanoid lignans 0.607 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 431.207 633 10.543 731130637557171307 731117859945473510 7564 +1 C13H16O4 [M + H]+ C13H17O4+ Polyketides 0.540 Phloroglucinols 0.264 Acyl phloroglucinols 0.100 Benzenoids 0.997 Benzene and substituted derivatives 0.636 Acetophenones 0.691 Acetophenones 0.691 Organic compounds; Organoheterocyclic compounds; Ketones; Acetophenones; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl ketones; Aryl alkyl ketones; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 237.113 633 10.545 731130548151386631 731117859987416554 7565 +1 C24H30O7 [M + H3N + H]+ C24H34NO7+ Shikimates and Phenylpropanoids 0.983 Lignans 0.834 Furofuranoid lignans 0.293 Benzenoids 0.996 Benzene and substituted derivatives 0.803 Methoxybenzenes 0.884 Dimethoxybenzenes 0.826 Dimethoxybenzenes 0.826 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 448.233 633 10.545 731130599581942643 731117860029359598 7566 +1 C29H32N2O5 [M + H]+ C29H33N2O5+ Amino acids and Peptides 0.647 Phenylpropanoids (C6-C3) 0.150 Cinnamic acid amides 0.099 Phenylpropanoids and polyketides 0.842 Cinnamic acids and derivatives 0.711 Cinnamic acids and derivatives 0.711 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 489.239 633 10.545 731130527955812679 731117860071302642 7567 +1 C21H26O4 [M + H]+ C21H27O4+ Shikimates and Phenylpropanoids 0.715 Lignans 0.611 Furanoid lignans 0.051 Benzenoids 0.974 Phenol ethers 0.844 Anisoles 0.842 Anisoles 0.842 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 343.191 633 10.545 731130536528970139 731117860109051382 7568 +1 C14H12O3 [M + H]+ C14H13O3+ Shikimates and Phenylpropanoids 0.808 Styrylpyrones 0.716 Kavalactones and derivatives 0.718 Organoheterocyclic compounds 0.995 Benzodioxoles 0.971 Benzodioxoles 0.971 Organic compounds; Organoheterocyclic compounds; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 229.086 633 10.546 731130607043609511 731117860150994426 7569 +1 C20H23NO4 [M + H]+ C20H24NO4+ Alkaloids 0.996 Tyrosine alkaloids 0.985 Isoquinoline alkaloids 0.859 Organoheterocyclic compounds 0.958 Tetrahydroisoquinolines 0.734 Tetrahydroisoquinolines 0.734 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Tetrahydroisoquinolines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 342.170 633 10.547 731130565310284408 731117860188743166 7570 +3 C40H38O10 [M + Na]+ C40H38NaO10+ Shikimates and Phenylpropanoids 0.672 Naphthalenes 0.386 Bisnaphthalenes 0.366 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.702 Alkyl aryl ethers 0.550 Alkyl aryl ethers 0.550 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 701.237 633 10.548 731130581923922684 731117860234880514 7571 +1 C21H22O4 [M + H]+ C21H23O4+ Shikimates and Phenylpropanoids 0.836 Lignans 0.222 Neolignans 0.128 Benzenoids 0.995 Naphthalenes 0.520 Naphthalenes 0.520 Organic compounds; Naphthalenes; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 339.159 633 10.549 731130614165537770 731117860314572298 7573 +1 C32H43N5O5 [M + Na]+ C32H43N5NaO5+ Alkaloids 0.749 Lysine alkaloids 0.021 Isoquinoline alkaloids 0.024 Organic acids and derivatives 0.984 Carboxylic acids and derivatives 0.960 Amino acids, peptides, and analogues 0.906 Amino acids and derivatives 0.904 Amino acids and derivatives 0.904 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperazines; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Diazinanes; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 600.315 633 10.549 731130628392616976 731117860356515342 7574 +1 C19H21O5 [M + H]+ C19H22O5+ Shikimates and Phenylpropanoids 0.994 Flavonoids 0.450 Cinnamoyl phenols 0.180 Benzenoids 1.000 Benzene and substituted derivatives 0.934 Methoxybenzenes 0.967 Dimethoxybenzenes 0.927 Dimethoxybenzenes 0.927 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 330.147 633 10.549 731130585833014053 731117860448790038 7576 +1 C22H26O5 [M + H]+ C22H27O5+ Shikimates and Phenylpropanoids 0.996 Lignans 0.834 Furanoid lignans 0.250 Benzenoids 0.997 Benzene and substituted derivatives 0.740 Methoxybenzenes 0.843 Dimethoxybenzenes 0.882 Dimethoxybenzenes 0.882 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 371.186 633 10.549 731130547039896055 731117860499121690 7577 +1 C15H24N2O3 [M + Na]+ C15H24N2NaO3+ Alkaloids 0.573 Lysine alkaloids 0.789 Piperidine alkaloids 0.699 Organoheterocyclic compounds 0.995 Benzodioxoles 0.983 Benzodioxoles 0.983 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 303.168 633 10.550 731130591461770054 731117860541064734 7578 +2 C24H30O7 [M - H2O + H]+ C24H29O6+ Shikimates and Phenylpropanoids 1.000 Lignans 0.998 Dibenzocyclooctadienes lignans 0.998 Phenylpropanoids and polyketides 0.797 Tannins 0.962 Hydrolyzable tannins 0.969 Hydrolyzable tannins 0.969 Organic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Tannins; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Lignans, neolignans and related compounds; Dibenzocyclooctadiene lignans; Tertiary alcohols; Hydrolyzable tannins; Phenol ethers; Benzenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 413.196 633 10.551 731130606468989847 731117860616562214 7580 +1 C23H26O6 [M + H]+ C23H27O6+ Shikimates and Phenylpropanoids 0.910 Lignans 0.736 Dibenzocyclooctadienes lignans 0.518 Benzenoids 0.992 Phenol ethers 0.914 Anisoles 0.932 Anisoles 0.932 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 399.181 633 10.551 731130672973874470 731117860578813474 7579 +1 C16H21NO [M + H]+ C16H22NO+ Alkaloids 0.940 Lysine alkaloids 0.837 Piperidine alkaloids 0.897 Organoheterocyclic compounds 0.970 Piperidines 0.957 N-acylpiperidines 0.944 N-acylpiperidines 0.944 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 244.170 633 10.551 731130577503126215 731117860654310954 7581 +1 C33H46Cl2N2O4 [M + Na]+ C33H46Cl2N2NaO4+ Polyketides 0.426 Oligopeptides 0.713 Lipopeptides 0.365 Lipids and lipid-like molecules 0.576 Fatty Acyls 0.444 Fatty amides 0.542 N-acyl amines 0.569 N-acyl amines 0.569 Organic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Alkyl chlorides; Carboxylic acid derivatives; N-acyl amines; Organochlorides; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 627.272 633 10.551 731130661733139705 731117860692059694 7582 +2 C33H44O14 [M + K]+ C33H44KO14+ Terpenoids 0.784 Triterpenoids 0.276 Cardenolides 0.214 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.939 Glycosyl compounds 0.888 O-glycosyl compounds 0.889 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Lactones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Cyclic alcohols and derivatives; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 703.233 633 10.551 731130766171309752 731117860729808434 7583 +1 C35H42N2O6 [M + H]+ C35H43N2O6+ Alkaloids 0.971 Lysine alkaloids 0.988 Piperidine alkaloids 0.998 Organoheterocyclic compounds 1.000 Benzodioxoles 0.992 Benzodioxoles 0.992 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 587.312 633 10.553 731130613381202910 731117860805305914 7585 +1 C37H42N2O7 [M + H]+ C37H43N2O7+ Amino acids and Peptides 0.327 Tyrosine alkaloids 0.110 Chalcones 0.030 Organic acids and derivatives 0.987 Carboxylic acids and derivatives 0.955 Amino acids, peptides, and analogues 0.721 Amino acids and derivatives 0.720 Amino acids and derivatives 0.720 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Ketones; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenylpyrrolidines; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 627.307 633 10.553 731130536365392272 731117860847248958 7586 +1 C19H20O5 [M + H]+ C19H21O5+ Polyketides 0.264 Naphthalenes 0.645 Naphthalenes and derivatives 0.096 Benzenoids 1.000 Phenanthrenes and derivatives 0.763 Phenanthrenes and derivatives 0.763 Organic compounds; Naphthalenes; Phenanthrenes and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 329.139 633 10.553 731130670453097755 731117860884997698 7587 +1 C21H22O4 [M + C2H3N + H]+ C23H26NO4+ Terpenoids 0.383 Diterpenoids 0.561 Naphthoquinones 0.277 Benzenoids 0.991 Naphthalenes 0.612 Naphthalenes 0.612 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 380.186 633 10.554 731130627742499841 731117860926940742 7588 +1 C22H26O6 [M + H]+ C22H27O6+ Shikimates and Phenylpropanoids 0.997 Lignans 0.990 Furanoid lignans 0.817 Lignans, neolignans and related compounds 0.625 Lignans, neolignans and related compounds 0.625 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 387.181 633 10.556 731130556623880791 731117861052769874 7591 +1 C19H20NO4 [M + H]+ C19H21NO4+ Shikimates and Phenylpropanoids 0.506 Coumarins 0.204 Simple coumarins 0.150 Organoheterocyclic compounds 0.996 Benzopyrans 0.665 1-benzopyrans 0.671 1-benzopyrans 0.671 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Phenol ethers; Benzenoids; Tertiary amines; N-acylpyrrolidines; 1-benzopyrans; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 327.148 633 10.556 731130567420019331 731117861094712918 7592 +1 C18H17NO3 [M + H]+ C18H18NO3+ Amino acids and Peptides 0.131 Ornithine alkaloids 0.078 Cinnamic acid amides 0.057 Organoheterocyclic compounds 0.999 Benzofurans 0.649 Benzofurans 0.649 Organic compounds; Organoheterocyclic compounds; Furans; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzofurans; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 296.129 633 10.556 731130634877011040 731117861170210398 7594 +1 C18H14ClN3O3 [M + H]+ C18H15ClN3O3+ Alkaloids 0.383 Coumarins 0.112 Simple coumarins 0.142 Organohalogen compounds 1.000 Aryl halides 0.993 Aryl chlorides 0.994 Aryl chlorides 0.994 Organic compounds; Organoheterocyclic compounds; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl chlorides; Organochlorides; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aryl halides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 356.079 633 10.556 731130716187788748 731117861212153442 7595 +1 C18H21NO3 [M + Na]+ C18H21NNaO3+ Alkaloids 0.769 Tyrosine alkaloids 0.273 Phenylethylamines 0.185 Benzenoids 0.958 Benzene and substituted derivatives 0.855 Benzene and substituted derivatives 0.855 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Monocarboxylic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 322.142 633 10.557 731130548998636074 731117861249902182 7596 +1 C32H40N2O14 [M + Na]+ C32H40N2NaO14+ Carbohydrates 0.735 Aminosugars and aminoglycosides 0.564 Aminoglycosides 0.266 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.978 Aminosaccharides 0.885 Aminoglycosides 0.650 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Aminoglycosides; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; 1,2-aminoalcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzenoids; Amines; Alkanolamines; Aminosaccharides; Acetamides; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 699.237 633 10.557 731130904142940892 731117861291845226 7597 +1 C37H42N2O7 [M + Na]+ C37H42N2NaO7+ Alkaloids 0.943 Tyrosine alkaloids 0.953 Isoquinoline alkaloids 0.556 Organoheterocyclic compounds 0.691 Tetrahydroisoquinolines 0.610 Tetrahydroisoquinolines 0.610 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydroisoquinolines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 649.289 633 10.558 731130550428893749 731117861405091442 7600 +1 C15H12O4 [M + H]+ C15H13O4+ Shikimates and Phenylpropanoids 0.899 Isoflavonoids 0.352 Furocoumarins 0.127 Organoheterocyclic compounds 0.843 Benzopyrans 0.512 1-benzopyrans 0.550 1-benzopyrans 0.550 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzene and substituted derivatives; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 257.081 633 10.558 731130770898290395 731117861363148398 7598 +1 C19H21NO4 [M + H]+ C19H22NO4+ Alkaloids 0.434 Lysine alkaloids 0.178 Piperidine alkaloids 0.149 Organoheterocyclic compounds 0.999 Benzodioxoles 0.979 Benzodioxoles 0.979 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; N-acylpyrrolidines; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 328.155 634 10.559 731130555319452224 731117861480588922 7602 +1 C29H39N9O12 [M + K]+ C29H39KN9O12+ Amino acids and Peptides 0.402 Oligopeptides 0.889 Cyclic peptides 0.328 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.989 Amino acids, peptides, and analogues 0.940 Peptides 0.689 Peptides 0.689 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Lactams; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 744.235 634 10.560 731131361988974625 731117861522531966 7603 +1 C37H44N2O7 [M + H]+ C37H45N2O7+ Amino acids and Peptides 0.398 Macrolides 0.305 Isocoumarins 0.040 Organic acids and derivatives 0.987 Carboxylic acids and derivatives 0.972 Amino acids, peptides, and analogues 0.553 Amino acids and derivatives 0.546 Amino acids and derivatives 0.546 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alcohols and polyols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 629.322 634 10.561 731130579990348517 731117861560280706 7604 +1 C38H40O9 [M + H]+ C38H41O9+ Shikimates and Phenylpropanoids 0.999 Lignans 0.942 Dibenzylbutane lignans 0.414 Phenylpropanoids and polyketides 0.657 Diarylheptanoids 0.619 Linear diarylheptanoids 0.658 Linear diarylheptanoids 0.658 Organic compounds; Alkyl aryl ethers; Phenols; Catechols; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzenediols; Lignans, neolignans and related compounds; Dibenzylbutane lignans; Benzene and substituted derivatives; Benzenoids; Diarylheptanoids; Linear diarylheptanoids; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 641.275 634 10.562 731130659350774991 731117861702887050 7606 +1 C28H30N2O4 [M + H]+ C28H31N2O4+ Amino acids and Peptides 0.258 Flavonoids 0.221 Chalcones 0.064 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.778 Alkyl aryl ethers 0.711 Alkyl aryl ethers 0.711 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 459.229 634 10.563 731130560767853165 731117861740635790 7608 +1 C18H21NO3 [M + H]+ C18H22NO3+ Alkaloids 0.985 Lysine alkaloids 0.996 Piperidine alkaloids 0.998 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 300.160 634 10.565 731130589746299707 731117861799356050 7609 +1 C21H22O5 [M + H]+ C21H23O5+ Shikimates and Phenylpropanoids 0.981 Lignans 0.502 Neolignans 0.097 Benzenoids 0.991 Phenols 0.732 Methoxyphenols 0.522 Methoxyphenols 0.522 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 355.154 634 10.565 731130583932994320 731117861883242138 7611 +2 C19H23NO5 [M + K]+ C19H23KNO5+ Shikimates and Phenylpropanoids 0.708 Coumarins 0.795 Simple coumarins 0.824 Phenylpropanoids and polyketides 0.745 Coumarins and derivatives 0.751 Coumarins and derivatives 0.751 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Coumarins and derivatives; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Pyranones and derivatives; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 384.121 634 10.565 731130596176167762 731117861920990878 7612 +1 C13H21NO [M + H]+ C13H22NO+ Alkaloids 0.808 Lysine alkaloids 0.949 Piperidine alkaloids 0.840 Organoheterocyclic compounds 0.927 Piperidines 0.931 N-acylpiperidines 0.852 N-acylpiperidines 0.852 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 208.170 634 10.565 731130601616180114 731117861845493398 7610 +3 C22H16N4O3 [M + Na]+ C22H16N4NaO3+ Alkaloids 0.765 Anthranilic acid alkaloids 0.313 Benzodiazepine alkaloids 0.111 Benzenoids 0.996 Benzene and substituted derivatives 0.852 Benzene and substituted derivatives 0.852 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 407.111 634 10.566 731130583542924039 731117861958739618 7613 +2 C22H16N4O3 [M + K]+ C22H16KN4O3+ Alkaloids 0.842 Tryptophan alkaloids 0.541 Pyrroloquinoline alkaloids 0.181 Benzenoids 0.973 Benzene and substituted derivatives 0.584 Benzene and substituted derivatives 0.584 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 423.085 634 10.566 731130586776732465 731117861996488358 7614 +1 C21H20O7 [M + H]+ C21H21O7+ Shikimates and Phenylpropanoids 0.997 Lignans 0.999 Furofuranoid lignans 0.819 Lignans, neolignans and related compounds 0.985 Furanoid lignans 0.982 Tetrahydrofuran lignans 0.688 9,9'-epoxylignans 0.771 Dibenzylbutyrolactone lignans 0.760 Organic compounds; Organoheterocyclic compounds; Lactones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Benzodioxoles; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Gamma butyrolactones; Lignans, neolignans and related compounds; Lignan lactones; Tetrahydrofuran lignans; Dibenzylbutyrolactone lignans; Acetals; Furofurans; Carbonyl compounds; Furofuran lignans; Benzenoids; Tetrahydrofurans; 9,9'-epoxylignans; Furanoid lignans; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 385.129 634 10.567 731130607786001330 731117862160066218 7615 +1 C34H41N3O6 [M + H]+ C34H42N3O6+ Alkaloids 0.668 Tyrosine alkaloids 0.075 Isoquinoline alkaloids 0.079 Organic acids and derivatives 0.936 Carboxylic acids and derivatives 0.878 Amino acids, peptides, and analogues 0.821 Amino acids and derivatives 0.821 Amino acids and derivatives 0.821 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Benzopyrans; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; 1-benzopyrans; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 588.308 634 10.569 731130756566353552 731117862197814958 7616 +1 C15H24FNO4 [M + Na]+ C15H24FNNaO4+ Amino acids and Peptides 0.622 Small peptides 0.653 Aminoacids 0.563 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.995 Amino acids, peptides, and analogues 0.931 Amino acids and derivatives 0.931 Carbamate esters 0.597 Organic compounds; Amino acids, peptides, and analogues; Halobenzenes; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Carbamic acids and derivatives; Organooxygen compounds; Amino acids and derivatives; Alkyl fluorides; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Monocarboxylic acids and derivatives; Carbamate esters; Carboxylic acid esters; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl halides; Alkyl halides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 324.158 634 10.570 731130597874860903 731117862243952306 7617 +1 C28H35N5O5 [M + Na]+ C28H35N5NaO5+ Amino acids and Peptides 0.209 Coumarins 0.089 Simple coumarins 0.080 Organic acids and derivatives 0.951 Carboxylic acids and derivatives 0.924 Amino acids, peptides, and analogues 0.791 Amino acids and derivatives 0.785 Amino acids and derivatives 0.785 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperazines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Diazinanes; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 544.253 634 10.571 731130613255373779 731117862281701046 7618 +1 C32H34N2O6 [M + H]+ C32H35N2O6+ Shikimates and Phenylpropanoids 0.425 Tyrosine alkaloids 0.121 Isoquinoline alkaloids 0.174 Organic acids and derivatives 0.862 Carboxylic acids and derivatives 0.750 Amino acids, peptides, and analogues 0.526 Amino acids and derivatives 0.528 Amino acids and derivatives 0.528 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Benzopyrans; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; 1-benzopyrans; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 543.250 634 10.571 731130674404132149 731117862327838394 7619 +1 C20H30N2O3 [M + H]+ C20H31N2O3+ Alkaloids 0.452 Lysine alkaloids 0.439 Piperidine alkaloids 0.630 Lipids and lipid-like molecules 0.476 Fatty Acyls 0.501 Fatty amides 0.501 N-acyl amines 0.513 N-acyl amines 0.513 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 347.233 634 10.571 731130831879276631 731117862369781438 7620 +1 C13H22N3O5 [M + H]+ C13H23N3O5+ Amino acids and Peptides 0.396 Small peptides 0.089 Tripeptides 0.056 Organic acids and derivatives 0.970 Carboxylic acids and derivatives 0.858 Carboxylic acid derivatives 0.819 Carboxylic acid amides 0.632 Secondary carboxylic acid amides 0.520 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 301.164 634 10.571 731130597048583004 731117862432696002 7621 +1 C29H30O7 [M + H]+ C29H31O7+ Shikimates and Phenylpropanoids 0.999 Stilbenoids 0.971 Oligomeric stibenes 0.798 Lignans, neolignans and related compounds 0.683 Aryltetralin lignans 0.562 Aryltetralin lignans 0.562 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Catechols; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzenediols; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Benzenoids; Aryltetralin lignans; Oxacyclic compounds; Hydrocarbon derivatives; Coumarans; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 491.207 634 10.573 731130653415834809 731117862474639046 7622 +1 C18H23NO3 [M + H]+ C18H24NO3+ Alkaloids 0.638 Lysine alkaloids 0.715 Piperidine alkaloids 0.875 Organoheterocyclic compounds 0.995 Benzodioxoles 0.996 Benzodioxoles 0.996 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 302.176 634 10.573 731130611648955336 731117862529165002 7623 +1 C32H45N5O5 [M + Na]+ C32H45N5NaO5+ Alkaloids 0.533 Oligopeptides 0.013 Isoquinoline alkaloids 0.023 Organic acids and derivatives 0.978 Carboxylic acids and derivatives 0.949 Amino acids, peptides, and analogues 0.897 Amino acids and derivatives 0.894 Amino acids and derivatives 0.894 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Tertiary alkylarylamines; Aralkylamines; Dialkylarylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 602.331 634 10.574 731130869971945882 731117862575302350 7624 +1 C13H16O2 [M + H]+ C13H17O2+ Terpenoids 0.449 Phenylpropanoids (C6-C3) 0.593 Cinnamic acids and derivatives 0.625 Benzenoids 0.950 Benzene and substituted derivatives 0.776 Styrenes 0.520 Styrenes 0.520 Organic compounds; Styrenes; Organooxygen compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 205.123 634 10.574 731130634268836951 731117862617245394 7625 +1 C25H29NO6 [M + H]+ C25H30NO6+ Polyketides 0.196 Linear polyketides 0.151 4-pyrone derivatives 0.102 Benzenoids 0.997 Phenol ethers 0.967 Anisoles 0.920 Anisoles 0.920 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cyclic ketones; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 440.208 635 10.576 731130631236355121 731117862654994134 7626 +1 C36H44N2O6 [M + H]+ C36H45N2O6+ Alkaloids 0.919 Lysine alkaloids 0.491 Piperidine alkaloids 0.580 Organic acids and derivatives 0.996 Carboxylic acids and derivatives 0.988 Amino acids, peptides, and analogues 0.647 Amino acids and derivatives 0.645 Amino acids and derivatives 0.645 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 601.328 635 10.577 731130661913494790 731117862696937178 7627 +1 C13H14O3 [M + H]+ C13H15O3+ Shikimates and Phenylpropanoids 0.709 Coumarins 0.607 Pyranocoumarins 0.136 Organoheterocyclic compounds 0.862 Benzopyrans 0.652 1-benzopyrans 0.641 1-benzopyrans 0.641 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; 1-benzopyrans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 219.102 635 10.577 731130638349894775 731117862734685918 7628 +1 C14H16O3 [M + H]+ C14H17O3+ Polyketides 0.340 Aromatic polyketides 0.229 Sorbicilinoids 0.167 Benzenoids 0.962 Phenol ethers 0.808 Anisoles 0.806 Anisoles 0.806 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 233.118 635 10.577 731133169121642233 731117862776628962 7629 +2 C18H23NO3 [M + K]+ C18H23KNO3+ Alkaloids 0.538 Pseudoalkaloids (transamidation) 0.238 Cinnamic acid amides 0.223 Benzenoids 0.788 Benzene and substituted derivatives 0.687 Benzene and substituted derivatives 0.687 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 340.131 635 10.579 731130640400909454 731117862814377702 7630 +1 C31H36N2O9 [M + H]+ C31H37N2O9+ Amino acids and Peptides 0.486 Coumarins 0.425 Simple coumarins 0.211 Benzenoids 0.996 Phenol ethers 0.860 Anisoles 0.835 Anisoles 0.835 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 581.250 635 10.579 731130642103796888 731117862898263790 7632 +1 C14H10O3 [M + H]+ C14H11O3+ Shikimates and Phenylpropanoids 0.959 Lignans 0.158 Kavalactones and derivatives 0.070 Organoheterocyclic compounds 0.984 Benzodioxoles 0.981 Benzodioxoles 0.981 Organic compounds; Organoheterocyclic compounds; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 227.071 635 10.580 731130645148861603 731117862952789746 7633 +1 C23H28O6 [M + H]+ C23H29O6+ Shikimates and Phenylpropanoids 1.000 Lignans 1.000 Dibenzocyclooctadienes lignans 0.973 Phenylpropanoids and polyketides 0.522 Tannins 0.709 Hydrolyzable tannins 0.716 Hydrolyzable tannins 0.716 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Tannins; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Dibenzocyclooctadiene lignans; Hydrolyzable tannins; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 401.196 635 10.586 731130661288543461 731117863095396090 7635 +1 C27H39NO8 [M + H]+ C27H40NO8+ Alkaloids 0.711 Tyrosine alkaloids 0.770 Isoquinoline alkaloids 0.175 Benzenoids 0.969 Phenol ethers 0.922 Anisoles 0.910 Anisoles 0.910 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 506.275 635 10.586 731130702271088004 731117863145727742 7637 +1 C11H14O4 [M + H]+ C11H15O4+ Polyketides 0.629 Phloroglucinols 0.558 Acyl phloroglucinols 0.404 Benzenoids 0.992 Phenols 0.832 Methoxyphenols 0.902 Methoxyphenols 0.902 Organic compounds; Ketones; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 211.097 635 10.586 731130616673731573 731117863196059394 7638 +1 C20H22O6 [M + H]+ C20H23O6+ Shikimates and Phenylpropanoids 0.819 Lignans 0.549 Dibenzocyclooctadienes lignans 0.376 Benzenoids 0.990 Phenol ethers 0.989 Anisoles 0.987 Anisoles 0.987 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 359.149 635 10.586 731130753005389445 731117863292528394 7640 +1 C19H18O5 [M + H]+ C19H19O5+ Shikimates and Phenylpropanoids 0.996 Coumarins 0.645 Neoflavonoids 0.245 Phenylpropanoids and polyketides 0.892 Isoflavonoids 0.510 Isoflavonoids 0.510 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Coumarins and derivatives; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Pyranones and derivatives; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Isoflavonoids; 1-benzopyrans; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 327.123 635 10.586 731130809422972870 731117863246391046 7639 +1 C22H24NO2 [M + Na]+ C22H24NNaO2+ Alkaloids 0.920 Tyrosine alkaloids 0.314 Isoquinoline alkaloids 0.383 Benzenoids 0.998 Benzene and substituted derivatives 0.868 Methoxybenzenes 0.826 Dimethoxybenzenes 0.664 Dimethoxybenzenes 0.664 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 357.170 635 10.586 731130630158418971 731117863338665742 7641 +1 C27H37NO8 [M + H]+ C27H38NO8+ Shikimates and Phenylpropanoids 0.276 Lignans 0.323 Isoquinoline alkaloids 0.060 Benzenoids 0.993 Phenol ethers 0.960 Anisoles 0.936 Anisoles 0.936 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 504.259 635 10.586 731130873243503029 731117863380608786 7642 +1 C22H28O7 [M + Na]+ C22H28NaO7+ Shikimates and Phenylpropanoids 0.994 Lignans 0.975 Neolignans 0.953 Lignans, neolignans and related compounds 0.701 Lignans, neolignans and related compounds 0.701 Organic compounds; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Secondary alcohols; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Phenylpropanes; Aromatic alcohols; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 427.173 635 10.587 731130631341212731 731117863460300570 7644 +1 C15H20 [M + H]+ C15H21+ Terpenoids 0.997 Sesquiterpenoids 0.971 Caryophyllane sesquiterpenoids 0.343 Lipids and lipid-like molecules 0.814 Prenol lipids 0.778 Sesquiterpenoids 0.697 Sesquiterpenoids 0.697 Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Sesquiterpenoids; Hydrocarbons; Olefins; Cyclic olefins; Polycyclic hydrocarbons; Unsaturated hydrocarbons; Unsaturated aliphatic hydrocarbons; Branched unsaturated hydrocarbons; Chemical entities 201.164 635 10.587 731130703030257040 731117863422551830 7643 +1 C20H33NO3 [M + H]+ C20H34NO3+ Fatty acids 0.967 Fatty amides 0.774 N-acyl ethanolamines (endocannabinoids) 0.484 Lipids and lipid-like molecules 0.744 Fatty Acyls 0.634 Fatty amides 0.536 Fatty amides 0.536 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 336.254 635 10.587 731130877261646273 731117863502243614 7645 +1 C24H28O7 [M + H]+ C24H29O7+ Shikimates and Phenylpropanoids 1.000 Lignans 0.999 Dibenzocyclooctadienes lignans 1.000 Phenylpropanoids and polyketides 0.858 Tannins 0.992 Hydrolyzable tannins 0.995 Hydrolyzable tannins 0.995 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Tannins; Ethers; Phenylpropanoids and polyketides; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Dibenzocyclooctadiene lignans; Hydrolyzable tannins; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 429.191 635 10.587 731130729886385696 731117864622122790 7647 +2 C23H35NO6 [M + K]+ C23H35KNO6+ Polyketides 0.800 Linear polyketides 0.562 Azaphilones 0.656 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbonyl compounds 0.965 Ketones 0.840 Cyclohexenones 0.689 Organic compounds; Organoheterocyclic compounds; Ketones; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dihydropyridines; Enamines; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Hydropyridines; Trialkylamines; Amines; Tertiary amines; Cyclic ketones; Vinylogous amides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Allylamines; Cyclohexenones; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 460.210 635 10.587 731130888389134873 731117863544186658 7646 +1 C21H30NO3 [M + K]+ C21H30KNO3+ Alkaloids 0.994 Tyrosine alkaloids 0.678 Isoquinoline alkaloids 0.647 Organoheterocyclic compounds 0.910 Tetrahydroisoquinolines 0.523 Tetrahydroisoquinolines 0.523 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Piperidines; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Dialkyl ethers; Secondary alcohols; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tertiary amines; Tetrahydroisoquinolines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 383.186 635 10.587 731130655118722244 731117864810866482 7650 +1 C13H16O5 [M + H]+ C13H17O5+ Polyketides 0.856 Phloroglucinols 0.852 Acyl phloroglucinols 0.583 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbonyl compounds 0.978 Ketones 0.858 Alkyl-phenylketones 0.815 Organic compounds; Ketones; Acetophenones; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl ketones; Aryl alkyl ketones; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Phenylketones; Alkyl-phenylketones; Organic oxygen compounds; Phenoxy compounds; Chemical entities 253.107 635 10.587 731130660734895322 731117864907335482 7653 +1 C21H24O4 [M + H]+ C21H25O4+ Shikimates and Phenylpropanoids 0.965 Lignans 0.817 Furanoid lignans 0.076 Benzenoids 0.989 Phenol ethers 0.922 Anisoles 0.945 Anisoles 0.945 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 341.175 635 10.587 731130683757430080 731117864668260138 7648 +1 C22H24O5 [M + H]+ C22H25O5+ Shikimates and Phenylpropanoids 0.885 Coumarins 0.160 Flavones 0.154 Benzenoids 0.994 Phenol ethers 0.879 Anisoles 0.884 Anisoles 0.884 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 369.170 635 10.587 731130688501187926 731117864726980398 7649 +1 C18H20O6 [M + H]+ C18H21O6+ Shikimates and Phenylpropanoids 0.965 Lignans 0.535 Biaryl type diarylheptanoids 0.449 Benzenoids 0.999 Phenol ethers 0.998 Anisoles 0.998 Anisoles 0.998 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 333.133 635 10.587 731130703265138069 731117864865392438 7652 +1 C26H37NO8 [M + H]+ C26H38NO8+ Alkaloids 0.349 Tyrosine alkaloids 0.589 Isoquinoline alkaloids 0.078 Benzenoids 0.932 Phenol ethers 0.785 Anisoles 0.746 Anisoles 0.746 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 492.260 635 10.587 731130728850392597 731117864995415874 7655 +1 C25H32O8 [M + H]+ C25H33O8+ Shikimates and Phenylpropanoids 0.998 Lignans 0.999 Furanoid lignans 0.565 Lignans, neolignans and related compounds 0.934 Furanoid lignans 0.710 Furanoid lignans 0.710 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 461.217 635 10.587 731130735934572104 731117864953472830 7654 +1 C15H24O [M - H2O + H]+ C15H23+ Terpenoids 0.997 Sesquiterpenoids 0.965 Caryophyllane sesquiterpenoids 0.130 Lipids and lipid-like molecules 0.867 Prenol lipids 0.861 Sesquiterpenoids 0.702 Sesquiterpenoids 0.702 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 203.180 635 10.588 731130632515617863 731117865033164614 7656 +1 C21H27N [M + H]+ C21H28N+ Alkaloids 0.974 Tryptophan alkaloids 0.988 Simple indole alkaloids 0.866 Organoheterocyclic compounds 0.995 Indoles and derivatives 0.958 Indoles 0.955 3-alkylindoles 0.845 3-alkylindoles 0.845 Organic compounds; Organoheterocyclic compounds; Pyrroles; Indoles and derivatives; Organonitrogen compounds; Substituted pyrroles; Benzenoids; Indoles; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; 3-alkylindoles; Organopnictogen compounds; Organic nitrogen compounds; Chemical entities 294.222 635 10.588 731130661972215056 731117865070913354 7657 +1 C16H20O3 [M + H]+ C16H21O3+ Terpenoids 0.372 Phenylpropanoids (C6-C3) 0.123 Naphthoquinones 0.063 Benzenoids 0.992 Phenol ethers 0.951 Anisoles 0.946 Anisoles 0.946 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 261.148 635 10.588 731130639205532802 731117865117050702 7658 +1 C23H27NO2 [M + H]+ C23H28NO2+ Alkaloids 0.921 Nicotinic acid alkaloids 0.503 Pyridine alkaloids 0.500 Benzenoids 0.855 Benzene and substituted derivatives 0.534 Benzene and substituted derivatives 0.534 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 350.212 635 10.588 731130742024701523 731117865167382354 7659 +1 C25H32O8 [M - H2O + H]+ C25H31O7+ Shikimates and Phenylpropanoids 1.000 Lignans 1.000 Dibenzocyclooctadienes lignans 1.000 Phenylpropanoids and polyketides 0.880 Tannins 0.997 Hydrolyzable tannins 0.997 Hydrolyzable tannins 0.997 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Tannins; Ethers; Phenylpropanoids and polyketides; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Dibenzocyclooctadiene lignans; Acetals; Tertiary alcohols; Hydrolyzable tannins; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 443.207 635 10.589 731130650374964398 731117865305794394 7661 +1 C12H16O3 [M + H]+ C12H17O3+ Shikimates and Phenylpropanoids 0.874 Phenylpropanoids (C6-C3) 0.986 Cinnamic acids and derivatives 0.838 Benzenoids 1.000 Benzene and substituted derivatives 0.980 Methoxybenzenes 0.968 Dimethoxybenzenes 0.545 Dimethoxybenzenes 0.545 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 209.117 635 10.589 731130746525189742 731117865221908310 7660 +1 C20H27O5 [M + Na]+ C20H27NaO5+ Shikimates and Phenylpropanoids 0.543 Coumarins 0.262 Dibenzocyclooctadienes lignans 0.134 Organoheterocyclic compounds 0.599 Benzopyrans 0.503 Benzopyrans 0.503 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 370.173 635 10.589 731130695170131297 731117865402263390 7663 +2 C22H29NO6 [M + H]+ C22H30NO6+ Alkaloids 0.938 Tyrosine alkaloids 0.981 Isoquinoline alkaloids 0.305 Benzenoids 0.954 Phenol ethers 0.940 Anisoles 0.935 Anisoles 0.935 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Phenol ethers; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 404.205 635 10.590 731130688379553103 731117865448400738 7665 +1 C25H32O8 [M + H3N + H]+ C25H36NO8+ Shikimates and Phenylpropanoids 0.996 Lignans 0.997 Furanoid lignans 0.733 Lignans, neolignans and related compounds 0.860 Furanoid lignans 0.772 Furanoid lignans 0.772 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 478.244 635 10.590 731130856122353910 731117865494538086 7666 +2 C38H42N2O12 [M + H]+ C38H43N2O12+ Polyketides 0.415 Tyrosine alkaloids 0.837 Isoquinoline alkaloids 0.151 Benzenoids 0.988 Benzene and substituted derivatives 0.873 Benzoic acids and derivatives 0.701 Benzoic acids and derivatives 0.701 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 719.282 635 10.590 731131229415412711 731117865540675434 7667 +1 C13H14O4 [M + H]+ C13H15O4+ Shikimates and Phenylpropanoids 0.489 Coumarins 0.543 Pyranocoumarins 0.165 Benzenoids 0.977 Phenol ethers 0.806 Anisoles 0.799 Anisoles 0.799 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 235.097 635 10.591 731130698890478956 731117865620367214 7668 +1 C25H34O9 [M + C2H3N + H]+ C27H38NO9+ Shikimates and Phenylpropanoids 0.999 Lignans 1.000 Furanoid lignans 0.621 Lignans, neolignans and related compounds 0.977 Furanoid lignans 0.825 Furanoid lignans 0.825 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 520.254 635 10.591 731130767924528845 731117865670698866 7670 +1 C22H24O5 [M + C2H3N + H]+ C24H28NO5+ Shikimates and Phenylpropanoids 0.960 Lignans 0.275 Biaryl type diarylheptanoids 0.236 Benzenoids 0.986 Phenol ethers 0.829 Anisoles 0.862 Anisoles 0.862 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Phenol ethers; Benzenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 410.197 636 10.592 731130762992027303 731117865758779258 7672 +1 C26H30N2O5 [M + K]+ C26H30KN2O5+ Alkaloids 0.595 Flavonoids 0.099 Chalcones 0.125 Benzenoids 0.997 Phenol ethers 0.942 Anisoles 0.908 Anisoles 0.908 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 489.177 636 10.592 731130791861421853 731117865716836214 7671 +1 C22H38N2O8 [M + Na]+ C22H38N2NaO8+ Amino acids and Peptides 0.620 Linear polyketides 0.283 Open-chain polyketides 0.130 Organic acids and derivatives 0.984 Carboxylic acids and derivatives 0.946 Amino acids, peptides, and analogues 0.779 Amino acids and derivatives 0.777 Amino acids and derivatives 0.777 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 481.252 636 10.592 731130833997400184 731117865804916606 7673 +2 C18H31N5O9 [M + Na]+ C18H31N5NaO9+ Carbohydrates 0.918 Nucleosides 0.815 Aminoglycosides 0.277 Organic oxygen compounds 1.000 Organooxygen compounds 0.991 Carbohydrates and carbohydrate conjugates 0.702 Monosaccharides 0.597 Monosaccharides 0.597 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Organic nitro compounds; Monosaccharides; Amines; Primary amines; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Propargyl-type 1,3-dipolar organic compounds; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 484.203 636 10.592 731130762702620315 731117865846859650 7674 +1 C21H27NO4 [M + H]+ C21H28NO4+ Alkaloids 0.996 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 358.202 636 10.592 731130711364339104 731117865884608390 7675 +1 C25H32O8 [M + Na]+ C25H32NaO8+ Shikimates and Phenylpropanoids 0.996 Lignans 0.999 Furanoid lignans 0.868 Lignans, neolignans and related compounds 0.892 Furanoid lignans 0.695 Tetrahydrofuran lignans 0.557 7,7'-epoxylignans 0.559 7,7'-epoxylignans 0.559 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 7,7'-epoxylignans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 483.199 636 10.593 731130963655920847 731117865964300170 7676 +1 C20H36N6O9 [M + H]+ C20H37N6O9+ Carbohydrates 0.504 Nucleosides 0.540 Purine alkaloids 0.423 Organic oxygen compounds 0.999 Organooxygen compounds 0.961 Carbohydrates and carbohydrate conjugates 0.609 Glycosyl compounds 0.610 Glycosylamines 0.613 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrimidines and pyrimidine derivatives; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Aminopyrimidines and derivatives; Diazines; Monosaccharides; Secondary alcohols; Glycosyl compounds; Glycosylamines; Benzene and substituted derivatives; Benzenoids; Amines; Primary amines; Tertiary amines; Tertiary alkylarylamines; Imidolactams; Dialkylarylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 505.263 636 10.594 731130778406094588 731117866073352082 7679 +1 C19H31N3O7S [M + H]+ C19H32N3O7S+ Alkaloids 0.295 Histidine alkaloids 0.081 Imidazole alkaloids 0.081 Organic acids and derivatives 0.958 Carboxylic acids and derivatives 0.786 Amino acids, peptides, and analogues 0.595 Amino acids and derivatives 0.594 Amino acids and derivatives 0.594 Organic compounds; Organosulfur compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monoalkylamines; Carboxylic acid derivatives; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Primary amines; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 446.195 636 10.595 731130714874971563 731117866115295126 7681 +1 C23H29NO3 [M + H]+ C23H30NO3+ Alkaloids 0.974 Anthranilic acid alkaloids 0.167 Quinoline alkaloids 0.354 Organoheterocyclic compounds 0.999 Quinolines and derivatives 0.587 Quinolones and derivatives 0.640 Pyranoquinolines 0.564 Pyranoquinolines 0.564 Organic compounds; Organoheterocyclic compounds; Quinolones and derivatives; Pyridines and derivatives; Alkyl aryl ethers; Ethers; Organonitrogen compounds; Organooxygen compounds; Quinolines and derivatives; Pyranoquinolines; Pyranopyridines; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 368.222 636 10.596 731130811146831848 731117866190792606 7683 +1 C36H46N2O6 [M + H]+ C36H47N2O6+ Alkaloids 0.847 Lysine alkaloids 0.326 Piperidine alkaloids 0.422 Organic acids and derivatives 0.985 Carboxylic acids and derivatives 0.966 Amino acids, peptides, and analogues 0.783 Amino acids and derivatives 0.781 Amino acids and derivatives 0.781 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alcohols and polyols; Piperidines; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 603.343 636 10.596 731130715382482358 731117866232735650 7684 +1 C23H30O7 [M + H]+ C23H31O7+ Shikimates and Phenylpropanoids 0.999 Lignans 0.999 Furanoid lignans 0.959 Lignans, neolignans and related compounds 0.922 Furanoid lignans 0.916 Tetrahydrofuran lignans 0.811 7,7'-epoxylignans 0.910 7,7'-epoxylignans 0.910 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 419.207 636 10.597 731130777139414768 731117866312427434 7686 +1 C14H18O4 [M + H]+ C14H19O4+ Polyketides 0.820 Phloroglucinols 0.491 Acyl phloroglucinols 0.245 Benzenoids 0.966 Phenol ethers 0.831 Anisoles 0.788 Anisoles 0.788 Organic compounds; Ketones; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 251.128 636 10.598 731130724408624649 731117866270484390 7685 +2 C27H28N2O9 [M + K]+ C27H28KN2O9+ Polyketides 0.415 Chromanes 0.189 Azaphilones 0.133 Benzenoids 0.944 Phenol ethers 0.553 Anisoles 0.515 Anisoles 0.515 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 563.143 636 10.599 731131041032441696 731117866350176174 7687 +1 C15H26N2O3 [M + Na]+ C15H26N2NaO3+ Amino acids and Peptides 0.359 Fatty amides 0.318 N-acyl amines 0.105 Lipids and lipid-like molecules 0.711 Fatty Acyls 0.718 Fatty amides 0.683 N-acyl amines 0.688 N-acyl amines 0.688 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 305.184 636 10.602 731130732839175728 731117866459228090 7690 +1 C23H30O7 [M + H3N + H]+ C23H34NO7+ Shikimates and Phenylpropanoids 0.999 Lignans 0.999 Furanoid lignans 0.954 Lignans, neolignans and related compounds 0.927 Furanoid lignans 0.932 Tetrahydrofuran lignans 0.812 7,7'-epoxylignans 0.907 7,7'-epoxylignans 0.907 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 436.233 636 10.603 731130793614640948 731117866501171134 7691 +1 C25H37NO7 [M + H]+ C25H38NO7+ Polyketides 0.821 Linear polyketides 0.980 Open-chain polyketides 0.885 Benzenoids 0.823 Phenol ethers 0.802 Anisoles 0.733 Anisoles 0.733 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Dialkyl ethers; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 464.265 636 10.604 731130719690032615 731117866614417354 7694 +1 C28H37N5O5 [M + Na]+ C28H37N5NaO5+ Amino acids and Peptides 0.180 Oligopeptides 0.220 Polyamines 0.127 Organic acids and derivatives 0.955 Carboxylic acids and derivatives 0.830 Amino acids, peptides, and analogues 0.705 Amino acids and derivatives 0.694 Amino acids and derivatives 0.694 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Diazinanes; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 546.268 636 10.604 731130799272757069 731117866652166094 7695 +1 C15H20O4 [M + H]+ C15H21O4+ Shikimates and Phenylpropanoids 0.584 Phenylpropanoids (C6-C3) 0.477 Cinnamic acids and derivatives 0.243 Benzenoids 0.987 Phenol ethers 0.962 Anisoles 0.950 Anisoles 0.950 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 265.144 636 10.605 731130717869704663 731117866689914834 7696 +1 C32H39N5O8 [M + H]+ C32H40N5O8+ Amino acids and Peptides 0.997 Small peptides 0.871 Dipeptides 0.388 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.996 Peptides 0.948 Oligopeptides 0.797 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenethylamines; Amphetamines and derivatives; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Pyrrolidinecarboxamides; Benzene and substituted derivatives; Alpha amino acid amides; N-acyl-alpha amino acids; Benzenoids; Amines; N-acylpyrrolidines; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Amino acids; Proline and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Oligopeptides; Chemical entities 622.286 636 10.605 731130966776483125 731117866727663574 7697 +1 C29H30N2O5 [M + H]+ C29H31N2O5+ Amino acids and Peptides 0.430 Phenylpropanoids (C6-C3) 0.219 Cinnamic acid amides 0.264 Organic acids and derivatives 0.976 Carboxylic acids and derivatives 0.948 Amino acids, peptides, and analogues 0.581 Amino acids and derivatives 0.582 Amino acids and derivatives 0.582 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Styrenes; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 487.223 636 10.606 731130889748089401 731117866807355358 7699 +1 C15H18O3 [M + H]+ C15H19O3+ Terpenoids 0.424 Sesquiterpenoids 0.307 Naphthoquinones 0.178 Benzenoids 0.954 Phenol ethers 0.827 Anisoles 0.849 Anisoles 0.849 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 247.133 636 10.606 731130968244489560 731117866769606618 7698 +1 C29H37N5O6 [M + Na]+ C29H37N5NaO6+ Amino acids and Peptides 0.709 Oligopeptides 0.832 Cyclic peptides 0.142 Organic acids and derivatives 0.996 Carboxylic acids and derivatives 0.984 Amino acids, peptides, and analogues 0.962 Amino acids and derivatives 0.958 Alpha amino acid amides 0.601 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 574.263 636 10.608 731130792670922536 731117866920601574 7701 +1 C34H43N3O6 [M + H]+ C34H44N3O6+ Alkaloids 0.297 Tyrosine alkaloids 0.114 Polyamines 0.074 Organic acids and derivatives 0.910 Carboxylic acids and derivatives 0.784 Amino acids, peptides, and analogues 0.589 Amino acids and derivatives 0.586 Amino acids and derivatives 0.586 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 590.323 636 10.608 731130938074860526 731117866878658530 7700 +2 C30H43NO11 [M + H]+ C30H44NO11+ Polyketides 0.750 Macrolides 0.757 Erythromycins 0.350 Organic acids and derivatives 0.857 Carboxylic acids and derivatives 0.838 Amino acids, peptides, and analogues 0.808 Amino acids and derivatives 0.807 Amino acids and derivatives 0.807 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Amino acids, peptides, and analogues; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; 1,2-aminoalcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Trialkylamines; Amines; Tertiary amines; Alkanolamines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 594.291 637 10.613 731130719924913652 731117866958350314 7702 +1 C33H36N2O7 [M + H]+ C33H37N2O7+ Shikimates and Phenylpropanoids 0.707 Coumarins 0.222 Simple coumarins 0.174 Organic acids and derivatives 0.950 Carboxylic acids and derivatives 0.885 Amino acids, peptides, and analogues 0.710 Amino acids and derivatives 0.710 Amino acids and derivatives 0.710 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrans; Benzopyrans; Alkyl aryl ethers; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Pyranones and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; 1-benzopyrans; Aralkylamines; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 573.260 637 10.616 731130888502381090 731117867033847790 7703 +1 C22H35NO2 [M + H]+ C22H36NO2+ Alkaloids 0.452 Fatty amides 0.641 N-acyl amines 0.167 Benzenoids 0.981 Phenols 0.942 Benzenediols 0.543 Benzenediols 0.543 Organic compounds; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Benzenediols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 346.274 637 10.619 731130733631899196 731117867071596530 7705 +1 C31H34N2O7 [M + H]+ C31H35N2O7+ Shikimates and Phenylpropanoids 0.251 Coumarins 0.123 Isoquinoline alkaloids 0.068 Benzenoids 0.996 Phenol ethers 0.788 Anisoles 0.728 Anisoles 0.728 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 547.245 637 10.624 731130892801542758 731117867109345270 7706 +1 C22H24O6 [M + H]+ C22H25O6+ Shikimates and Phenylpropanoids 0.985 Lignans 0.922 Arylnaphthalene and aryltetralin lignans 0.173 Organoheterocyclic compounds 0.865 Benzodioxoles 0.852 Benzodioxoles 0.852 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 385.165 638 10.626 731130948023749727 731117867193231358 7708 +1 C40H56O5 [M + H]+ C40H57O5+ Terpenoids 1.000 Carotenoids (C40) 0.999 Carotenoids (C40, β-β) 0.759 Lipids and lipid-like molecules 0.984 Prenol lipids 0.992 Tetraterpenoids 0.948 Carotenoids 0.918 Xanthophylls 0.926 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Acryloyl compounds; Organooxygen compounds; Dialkyl ethers; Carotenoids; Cyclic alcohols and derivatives; Enones; Xanthophylls; Tetraterpenoids; Secondary alcohols; Oxepanes; Carbonyl compounds; Alpha,beta-unsaturated carbonyl compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 617.421 638 10.628 731130752116196985 731117867268728834 7709 +1 C14H28N6O5 [M + H]+ C14H29N6O5+ Amino acids and Peptides 0.847 Small peptides 0.956 Tripeptides 0.333 Organic acids and derivatives 0.874 Carboxylic acids and derivatives 0.819 Amino acids, peptides, and analogues 0.855 Amino acids and derivatives 0.846 Alpha amino acids and derivatives 0.808 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Imidazoles; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Azoles; Monoalkylamines; Monocarboxylic acids and derivatives; Carbonyl compounds; Substituted imidazoles; Amines; Primary amines; Organic 1,3-dipolar compounds; Propargyl-type 1,3-dipolar organic compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 361.221 638 10.629 731130950842322046 731117867348420618 7712 +1 C21H29NO4 [M + H]+ C21H30NO4+ Alkaloids 0.968 Lysine alkaloids 0.991 Piperidine alkaloids 0.995 Organoheterocyclic compounds 0.999 Benzodioxoles 0.996 Benzodioxoles 0.996 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 360.217 638 10.629 731130968680697197 731117867310671878 7711 +1 C23H28O7 [M + H]+ C23H29O7+ Shikimates and Phenylpropanoids 0.998 Lignans 0.998 Furanoid lignans 0.763 Lignans, neolignans and related compounds 0.867 Furanoid lignans 0.632 Furanoid lignans 0.632 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 417.191 638 10.629 731130833506666605 731117867390363662 7713 +1 C11H12O4 [M + H]+ C11H13O4+ Polyketides 0.513 Phenylpropanoids (C6-C3) 0.619 Cinnamic acids and derivatives 0.327 Benzenoids 0.979 Phenol ethers 0.894 Anisoles 0.873 Anisoles 0.873 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 209.081 638 10.631 731130836530759811 731117867428112402 7714 +1 C21H25NO3 [M + H]+ C21H26NO3+ Alkaloids 0.947 Lysine alkaloids 0.980 Piperidine alkaloids 0.994 Organoheterocyclic compounds 0.999 Piperidines 0.989 N-acylpiperidines 0.981 N-acylpiperidines 0.981 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 340.191 638 10.631 731130818902099988 731117867503609882 7716 +1 C14H16O4 [M + H]+ C14H17O4+ Shikimates and Phenylpropanoids 0.420 Phenylpropanoids (C6-C3) 0.557 Cinnamic acids and derivatives 0.296 Benzenoids 0.986 Phenol ethers 0.890 Anisoles 0.872 Anisoles 0.872 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 249.112 638 10.631 731135868827375226 731117867465861142 7715 +1 C18H23NO3 [M + H]+ C18H24NO3+ Alkaloids 0.634 Lysine alkaloids 0.692 Piperidine alkaloids 0.871 Organoheterocyclic compounds 0.995 Benzodioxoles 0.995 Benzodioxoles 0.995 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 302.176 638 10.633 731130837096990862 731117867734296622 7722 +1 C17H21NO3 [M + H]+ C17H22NO3+ Alkaloids 0.996 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 288.160 638 10.633 731130842117572772 731117867654604838 7720 +1 C32H38N2O9 [M + Na]+ C32H38N2NaO9+ Polyketides 0.749 Macrolides 0.917 Ansa macrolides 0.383 Benzenoids 0.913 Benzenoids 0.913 Organic compounds; Organoheterocyclic compounds; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Vinylogous acids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 617.248 638 10.635 731130804964427630 731117867809794102 7724 +1 C32H38N2O9 [M + H]+ C32H39N2O9+ Alkaloids 0.523 Pseudoalkaloids (transamidation) 0.200 Cytochalasan alkaloids 0.124 Organic acids and derivatives 0.996 Carboxylic acids and derivatives 0.989 Amino acids, peptides, and analogues 0.559 Amino acids and derivatives 0.556 Alpha amino acids and derivatives 0.630 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ketones; Alkyl aryl ethers; Phenols; Anisoles; Lactams; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Pyrrolidones; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Isoindoles and derivatives; Isoindolones; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Isoindolines; Pyrrolidine-2-ones; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 595.266 638 10.635 731130808957405105 731117867772045362 7723 +1 C15H10O4 [M + H]+ C15H11O4+ Shikimates and Phenylpropanoids 0.934 Isoflavonoids 0.602 Isoflavones 0.517 Phenylpropanoids and polyketides 0.684 Isoflavonoids 0.558 Isoflavonoids 0.558 Organic compounds; Organoheterocyclic compounds; Phenols; Phenylpropanoids and polyketides; Organooxygen compounds; Benzene and substituted derivatives; Benzenoids; Isoflavonoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 255.065 638 10.636 731130970085789058 731117867885291582 7726 +1 C24H35NO7 [M + H]+ C24H36NO7+ Alkaloids 0.626 Tyrosine alkaloids 0.554 Isoquinoline alkaloids 0.116 Benzenoids 0.911 Phenol ethers 0.730 Anisoles 0.682 Anisoles 0.682 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 450.249 638 10.640 731130815504713726 731117867923040322 7727 +1 C19H21O5 [M + H]+ C19H22O5+ Shikimates and Phenylpropanoids 0.982 Diarylheptanoids 0.641 Linear diarylheptanoids 0.116 Benzenoids 1.000 Benzene and substituted derivatives 0.884 Methoxybenzenes 0.947 Dimethoxybenzenes 0.928 Dimethoxybenzenes 0.928 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 330.147 638 10.641 731130879891474892 731117867960789062 7728 +1 C23H28O7 [M + K]+ C23H28KO7+ Shikimates and Phenylpropanoids 0.939 Lignans 0.823 Dibenzylbutane lignans 0.237 Benzenoids 0.992 Benzene and substituted derivatives 0.790 Methoxybenzenes 0.800 Dimethoxybenzenes 0.532 Dimethoxybenzenes 0.532 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 455.147 639 10.642 731130821791975455 731117868036286538 7729 +1 C29H35NO8 [M + H]+ C29H36NO8+ Alkaloids 0.902 Tyrosine alkaloids 0.634 Isoquinoline alkaloids 0.242 Organic acids and derivatives 0.851 Carboxylic acids and derivatives 0.877 Amino acids, peptides, and analogues 0.899 Amino acids and derivatives 0.900 Amino acids and derivatives 0.900 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Acetals; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 526.244 639 10.642 731130995901730328 731117868082423886 7731 +1 C20H37NO [M + H]+ C20H38NO+ Fatty acids 0.999 Fatty amides 0.992 N-acyl amines 0.518 Lipids and lipid-like molecules 0.932 Fatty Acyls 0.891 Fatty amides 0.889 N-acyl amines 0.828 N-acyl amines 0.828 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 308.296 639 10.645 731130880432540119 731117868120172626 7732 +1 C20H36N4O6 [M + Na]+ C20H36N4NaO6+ Alkaloids 0.337 Pseudoalkaloids (transamidation) 0.231 Pyrimidine nucleosides 0.089 Benzenoids 0.426 Phenol ethers 0.528 Phenol ethers 0.528 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Phenol ethers; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 451.252 639 10.645 731130854021007580 731117868195670102 7733 +1 C13H14O2 [M + H]+ C13H15O2+ Terpenoids 0.806 Sesquiterpenoids 0.715 Miscellaneous meroterpenoids 0.159 Benzenoids 0.736 Benzenoids 0.736 Organic compounds; Organoheterocyclic compounds; Organooxygen compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 203.107 639 10.646 731130881585973722 731117868237613146 7735 +1 C12H12O4 [M + H]+ C12H13O4+ Shikimates and Phenylpropanoids 0.961 Coumarins 0.725 Simple coumarins 0.322 Organoheterocyclic compounds 0.857 Benzopyrans 0.675 1-benzopyrans 0.650 1-benzopyrans 0.650 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Pyranones and derivatives; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 221.081 639 10.647 731131002490982013 731117868279556190 7736 +1 C14H12O3 [M + H]+ C14H13O3+ Shikimates and Phenylpropanoids 0.834 Styrylpyrones 0.595 Kavalactones and derivatives 0.598 Organoheterocyclic compounds 0.996 Benzodioxoles 0.986 Benzodioxoles 0.986 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 229.086 639 10.648 731130797456623426 731117868317304930 7737 +1 C18H21NO4 [M + H]+ C18H22NO4+ Alkaloids 0.995 Lysine alkaloids 0.998 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.976 Benzodioxoles 0.976 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 316.155 639 10.649 731130799834793816 731117868355053670 7738 +1 C13H12O2 [M + H]+ C13H13O2+ Shikimates and Phenylpropanoids 0.706 Styrylpyrones 0.189 Kavalactones and derivatives 0.188 Organoheterocyclic compounds 0.989 Benzodioxoles 0.978 Benzodioxoles 0.978 Organic compounds; Organoheterocyclic compounds; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 201.091 639 10.649 731130841383569561 731117868392802410 7739 +1 C25H40O6 [M + H]+ C25H41O6+ Terpenoids 0.269 Sesquiterpenoids 0.220 Fatty alcohols 0.067 Phenylpropanoids and polyketides 0.563 Cinnamic acids and derivatives 0.577 Hydroxycinnamic acids and derivatives 0.571 Coumaric acids and derivatives 0.514 Coumaric acids and derivatives 0.514 Organic compounds; Lipids and lipid-like molecules; Coumaric acids and derivatives; Alcohols and polyols; Phenols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Fatty alcohol esters; Carbonyl compounds; Benzene and substituted derivatives; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 437.291 639 10.650 731130805295777657 731117868430551150 7740 +1 C36H42N2O6 [M + Na]+ C36H42N2NaO6+ Alkaloids 0.892 Tyrosine alkaloids 0.884 Isoquinoline alkaloids 0.330 Organic acids and derivatives 0.754 Carboxylic acids and derivatives 0.675 Amino acids, peptides, and analogues 0.507 Amino acids and derivatives 0.505 Amino acids and derivatives 0.505 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 621.294 639 10.652 731130846890690747 731117868468299890 7741 +2 C19H29N5O8 [M + H]+ C19H30N5O8+ Carbohydrates 0.637 Nucleosides 0.608 Purine nucleosides 0.431 Organic acids and derivatives 0.994 Carboxylic acids and derivatives 0.982 Amino acids, peptides, and analogues 0.930 Amino acids and derivatives 0.927 Alpha amino acid esters 0.760 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrimidines and pyrimidine derivatives; Imidazoles; Alcohols and polyols; Purines and purine derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Dicarboxylic acids and derivatives; Amino acids and derivatives; Alpha amino acid esters; Azoles; Monoalkylamines; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Aminopyrimidines and derivatives; Diazines; Imidazopyrimidines; Carbonyl compounds; Substituted imidazoles; N-substituted imidazoles; Amines; Primary amines; 6-aminopurines; Methyl esters; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 456.208 639 10.652 731130805862008709 731117868506048630 7742 +1 C36H40N2O6 [M + Na]+ C36H40N2NaO6+ Alkaloids 0.969 Tyrosine alkaloids 0.983 Isoquinoline alkaloids 0.875 Organic oxygen compounds 0.999 Organooxygen compounds 0.996 Ethers 0.781 Diarylethers 0.730 Diarylethers 0.730 Organic compounds; Organoheterocyclic compounds; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Diarylethers; Tetrahydroisoquinolines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 619.278 639 10.654 731130807103522715 731117868585740414 7744 +1 C20H30N2O3 [M + H]+ C20H31N2O3+ Alkaloids 0.264 Lysine alkaloids 0.158 Piperidine alkaloids 0.327 Lipids and lipid-like molecules 0.535 Fatty Acyls 0.567 Fatty amides 0.573 N-acyl amines 0.587 N-acyl amines 0.587 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 347.233 639 10.654 731130808290510758 731117868665432198 7746 +1 C36H40N2O6 [M + H]+ C36H41N2O6+ Alkaloids 0.974 Lysine alkaloids 0.404 Piperidine alkaloids 0.549 Organic acids and derivatives 0.979 Carboxylic acids and derivatives 0.962 Amino acids, peptides, and analogues 0.710 Amino acids and derivatives 0.711 Amino acids and derivatives 0.711 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 597.296 639 10.654 731130857812658442 731117868547991674 7743 +1 C24H32O7 [M - H2O + H]+ C24H31O6+ Shikimates and Phenylpropanoids 0.997 Lignans 0.998 Furanoid lignans 0.812 Lignans, neolignans and related compounds 0.916 Furanoid lignans 0.852 Tetrahydrofuran lignans 0.615 7,7'-epoxylignans 0.640 7,7'-epoxylignans 0.640 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 415.212 639 10.654 731130883414690284 731117868623489154 7745 +1 C22H26O4 [M + H]+ C22H27O4+ Shikimates and Phenylpropanoids 0.995 Lignans 0.948 Furanoid lignans 0.224 Lignans, neolignans and related compounds 0.730 Lignans, neolignans and related compounds 0.730 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 355.191 639 10.654 731130818285537289 731117868707375242 7747 +1 C24H32O7 [M + H]+ C24H33O7+ Shikimates and Phenylpropanoids 0.998 Lignans 0.999 Furanoid lignans 0.896 Lignans, neolignans and related compounds 0.954 Furanoid lignans 0.897 Tetrahydrofuran lignans 0.718 7,7'-epoxylignans 0.821 7,7'-epoxylignans 0.821 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 433.223 639 10.656 731130810811287506 731117868740929678 7748 +1 C18H18NO3 [M + H]+ C18H19NO3+ Shikimates and Phenylpropanoids 0.706 Coumarins 0.294 Simple coumarins 0.158 Organoheterocyclic compounds 0.997 Benzopyrans 0.885 1-benzopyrans 0.896 1-benzopyrans 0.896 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Organonitrogen compounds; Organooxygen compounds; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 297.137 639 10.656 731130853895178449 731117868782872722 7749 +1 C15H17NO2 [M + H]+ C15H18NO2+ Alkaloids 0.835 Lysine alkaloids 0.580 Piperidine alkaloids 0.782 Benzenoids 0.895 Benzene and substituted derivatives 0.737 Benzene and substituted derivatives 0.737 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 244.134 639 10.658 731130811599816691 731117868820621462 7750 +1 C13H16O4 [M + H]+ C13H17O4+ Shikimates and Phenylpropanoids 0.706 Phenylpropanoids (C6-C3) 0.431 Cinnamic acids and derivatives 0.228 Benzenoids 0.998 Benzene and substituted derivatives 0.925 Methoxybenzenes 0.843 Dimethoxybenzenes 0.533 Dimethoxybenzenes 0.533 Organic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl ketones; Aryl alkyl ketones; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 237.112 640 10.658 731130861860161883 731117868862564506 7751 +1 C18H23NO3 [M + Na]+ C18H23NNaO3+ Alkaloids 0.592 Macrolides 0.117 Piperidine alkaloids 0.113 Benzenoids 0.789 Benzene and substituted derivatives 0.558 Benzene and substituted derivatives 0.558 Organic compounds; Ketones; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 324.158 640 10.659 731130883259501026 731117868900313246 7752 +1 C24H32O7 [M + Na]+ C24H32NaO7+ Shikimates and Phenylpropanoids 0.448 Lignans 0.301 Quassinoids 0.299 Benzenoids 0.926 Phenol ethers 0.825 Anisoles 0.791 Anisoles 0.791 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Phenoxy compounds; Chemical entities 455.205 640 10.660 731131322294081235 731117868938061986 7753 +1 C18H21NO3 [M + H]+ C18H22NO3+ Alkaloids 0.999 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 300.160 640 10.660 731130900162546385 731117869030336678 7754 +1 C18H19NO3 [M + H]+ C18H20NO3+ Alkaloids 0.823 Lysine alkaloids 0.763 Piperidine alkaloids 0.837 Organoheterocyclic compounds 1.000 Benzodioxoles 0.995 Benzodioxoles 0.995 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 298.145 640 10.661 731130823884933162 731117869080668330 7756 +1 C14H10O3 [M + H]+ C14H11O3+ Shikimates and Phenylpropanoids 0.900 Naphthalenes 0.187 Kavalactones and derivatives 0.177 Organoheterocyclic compounds 0.992 Benzodioxoles 0.986 Benzodioxoles 0.986 Organic compounds; Organoheterocyclic compounds; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 227.071 640 10.661 731130858890594593 731117869126805678 7757 +1 C35H38N2O6 [M + H]+ C35H39N2O6+ Alkaloids 0.984 Lysine alkaloids 0.931 Piperidine alkaloids 0.958 Organoheterocyclic compounds 1.000 Benzodioxoles 0.995 Benzodioxoles 0.995 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 583.281 640 10.661 731130867858016632 731117869164554418 7758 +1 C17H25NO2 [M + H]+ C17H26NO2+ Terpenoids 0.271 Phenylpropanoids (C6-C3) 0.318 Cinnamic acid amides 0.374 Lipids and lipid-like molecules 0.785 Prenol lipids 0.803 Monoterpenoids 0.791 Aromatic monoterpenoids 0.754 Aromatic monoterpenoids 0.754 Organic compounds; Lipids and lipid-like molecules; Aromatic monoterpenoids; Alkyl aryl ethers; Anisoles; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monoterpenoids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 276.196 640 10.662 731130825231304758 731117869281994942 7761 +4 C13H21F3O4 [M + Na]+ C13H21F3NaO4+ Fatty acids 0.959 Fatty Acids and Conjugates 0.684 Halogenated fatty acids 0.733 Lipids and lipid-like molecules 0.769 Fatty Acyls 0.701 Fatty acid esters 0.516 Fatty acid esters 0.516 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organooxygen compounds; Fatty acid esters; Alkyl fluorides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Organofluorides; Carbonyl compounds; Alkyl halides; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 321.130 640 10.663 731130859452631343 731117869361686726 7763 +1 C13H20N3O5 [M + H]+ C13H21N3O5+ Amino acids and Peptides 0.426 Ornithine alkaloids 0.147 Tripeptides 0.064 Organic acids and derivatives 0.996 Carboxylic acids and derivatives 0.980 Amino acids, peptides, and analogues 0.527 Amino acids and derivatives 0.520 Amino acids and derivatives 0.520 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 299.148 640 10.663 731130890276571716 731117869323937986 7762 +2 C18H19NO3 [M + Na]+ C18H19NNaO3+ Shikimates and Phenylpropanoids 0.393 Coumarins 0.335 Simple coumarins 0.236 Benzenoids 0.989 Benzenoids 0.989 Organic compounds; Organoheterocyclic compounds; Pyrans; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 320.126 640 10.663 731130827861133378 731117869403629770 7764 +1 C26H24O5 [M + H]+ C26H25O5+ Shikimates and Phenylpropanoids 0.988 Flavonoids 0.204 Isoflavones 0.153 Benzenoids 0.997 Phenol ethers 0.632 Anisoles 0.576 Anisoles 0.576 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 417.170 640 10.664 731130843849820335 731117869441378510 7765 +1 C7H15N3O3 [M + K]+ C7H15KN3O3+ Fatty acids 0.664 Fatty Acids and Conjugates 0.341 Dicarboxylic acids 0.078 Organic acids and derivatives 0.594 Carboxylic acids and derivatives 0.528 Carboxylic acids and derivatives 0.528 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 228.074 640 10.664 731130848119621830 731117869483321554 7766 +1 C22H26O5 [M + H]+ C22H27O5+ Shikimates and Phenylpropanoids 0.996 Lignans 0.980 Furanoid lignans 0.808 Lignans, neolignans and related compounds 0.724 Furanoid lignans 0.740 Furanoid lignans 0.740 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 371.186 640 10.666 731130857896544533 731117869521070294 7767 +1 C31H36N2O8 [M + H]+ C31H37N2O8+ Alkaloids 0.379 Anthranilic acid alkaloids 0.116 Acridone alkaloids 0.063 Benzenoids 0.977 Phenol ethers 0.623 Anisoles 0.640 Anisoles 0.640 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 565.255 640 10.666 731130869053393283 731117869558819034 7768 +1 C12H16O4 [M + H]+ C12H17O4+ Polyketides 0.691 Phenylpropanoids (C6-C3) 0.349 Cinnamic acids and derivatives 0.081 Benzenoids 0.998 Benzene and substituted derivatives 0.969 Methoxybenzenes 0.935 Dimethoxybenzenes 0.706 Dimethoxybenzenes 0.706 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 225.113 640 10.666 731130904386210536 731117869600762078 7769 +1 C18H37NO3 [M + H]+ C18H38NO3+ Fatty acids 0.998 Spingolipids 0.998 Sphingoid bases 0.997 Organic nitrogen compounds 1.000 Organonitrogen compounds 1.000 Amines 0.895 Alkanolamines 0.862 1,2-aminoalcohols 0.867 Organic compounds; Alcohols and polyols; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Monoalkylamines; Secondary alcohols; 1,2-aminoalcohols; Polyols; Amines; Primary amines; Alkanolamines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 316.285 640 10.668 731130854469798119 731117869676259558 7771 +1 C15H24O2 [M - H2O + H]+ C15H23O+ Terpenoids 0.972 Sesquiterpenoids 0.923 Drimane sesquiterpenoids 0.100 Lipids and lipid-like molecules 0.672 Prenol lipids 0.597 Prenol lipids 0.597 Organic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Prenol lipids; Primary alcohols; Organooxygen compounds; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 219.175 640 10.668 731130870131329444 731117869638510818 7770 +1 C31H44N2O4 [M + H]+ C31H45N2O4+ Alkaloids 0.618 Linear polyketides 0.163 Open-chain polyketides 0.144 Organoheterocyclic compounds 0.805 Piperidines 0.611 N-acylpiperidines 0.519 N-acylpiperidines 0.519 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 509.338 640 10.669 731130855304464618 731117869714008298 7772 +1 C31H36N2O8 [M + Na]+ C31H36N2NaO8+ Alkaloids 0.598 Anthranilic acid alkaloids 0.089 Acridone alkaloids 0.108 Benzenoids 0.963 Phenol ethers 0.616 Anisoles 0.637 Anisoles 0.637 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 587.237 640 10.669 731130861239404866 731117869751757038 7773 +1 C30H34N2O6 [M + H]+ C30H35N2O6+ Shikimates and Phenylpropanoids 0.383 Flavonoids 0.055 Isoquinoline alkaloids 0.108 Organoheterocyclic compounds 0.991 Benzodioxoles 0.891 Benzodioxoles 0.891 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 519.250 640 10.669 731130925198347201 731117869793700082 7774 +1 C29H30N2O5 [M + Na]+ C29H30N2NaO5+ Alkaloids 0.648 Tyrosine alkaloids 0.249 Isoquinoline alkaloids 0.036 Benzenoids 0.999 Phenol ethers 0.869 Anisoles 0.796 Anisoles 0.796 Organic compounds; Organoheterocyclic compounds; Furans; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 509.205 640 10.674 731130938120997880 731117869831448822 7775 +1 C23H28O7 [M + H3N + H]+ C23H32NO7+ Shikimates and Phenylpropanoids 0.991 Lignans 0.988 Dibenzocyclooctadienes lignans 0.397 Lignans, neolignans and related compounds 0.655 Lignans, neolignans and related compounds 0.655 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 434.218 641 10.675 731130893208390258 731117869873391866 7776 +1 C23H28O7 [M + Na]+ C23H28NaO7+ Shikimates and Phenylpropanoids 0.994 Lignans 0.996 Dibenzocyclooctadienes lignans 0.489 Lignans, neolignans and related compounds 0.872 Furanoid lignans 0.565 Furanoid lignans 0.565 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 439.173 641 10.675 731130861008718135 731117869911140606 7777 +1 C29H30N2O5 [M + H]+ C29H31N2O5+ Shikimates and Phenylpropanoids 0.375 Phenylpropanoids (C6-C3) 0.120 Cinnamic acid amides 0.107 Phenylpropanoids and polyketides 0.953 Cinnamic acids and derivatives 0.941 Cinnamic acids and derivatives 0.941 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 487.223 641 10.677 731130861402982733 731117869965666562 7778 +1 C26H28O8 [M + H]+ C26H29O8+ Shikimates and Phenylpropanoids 0.971 Lignans 0.917 Arylnaphthalene and aryltetralin lignans 0.366 Lignans, neolignans and related compounds 0.915 Aryltetralin lignans 0.629 Aryltetralin lignans 0.629 Organic compounds; Organoheterocyclic compounds; Tetralins; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Lignans, neolignans and related compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Aryltetralin lignans; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 469.184 641 10.678 731130863718238571 731117870003415302 7779 +1 C18H23NO3 [M + H]+ C18H24NO3+ Alkaloids 0.406 Phenylpropanoids (C6-C3) 0.212 Piperidine alkaloids 0.309 Organoheterocyclic compounds 0.996 Benzodioxoles 0.995 Benzodioxoles 0.995 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 302.176 641 10.679 731130895225850511 731117870057941258 7780 +1 C32H34N2O6 [M + H]+ C32H35N2O6+ Shikimates and Phenylpropanoids 0.422 Tyrosine alkaloids 0.108 Isoquinoline alkaloids 0.150 Organoheterocyclic compounds 0.999 Benzopyrans 0.714 1-benzopyrans 0.718 1-benzopyrans 0.718 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; 1-benzopyrans; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 543.250 641 10.681 731130971755122061 731117870179576086 7783 +1 C23H28O5 [M + H]+ C23H29O5+ Shikimates and Phenylpropanoids 1.000 Lignans 0.998 Dibenzocyclooctadienes lignans 0.995 Phenylpropanoids and polyketides 0.677 Tannins 0.943 Hydrolyzable tannins 0.967 Hydrolyzable tannins 0.967 Organic compounds; Alkyl aryl ethers; Anisoles; Tannins; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Lignans, neolignans and related compounds; Dibenzocyclooctadiene lignans; Hydrolyzable tannins; Phenol ethers; Benzenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 385.202 641 10.682 731130885566368247 731117870217324826 7784 +1 C25H34O8 [M - H2O + H]+ C25H33O7+ Shikimates and Phenylpropanoids 0.998 Lignans 0.999 Furanoid lignans 0.767 Lignans, neolignans and related compounds 0.976 Furanoid lignans 0.950 Tetrahydrofuran lignans 0.678 7,7'-epoxylignans 0.734 7,7'-epoxylignans 0.734 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Furofurans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 445.223 641 10.682 731130906265258740 731117870263462174 7785 +1 C21H31O5 [M + Na]+ C21H31NaO5+ Shikimates and Phenylpropanoids 0.461 Lignans 0.333 Dibenzocyclooctadienes lignans 0.636 Benzenoids 0.864 Phenol ethers 0.893 Anisoles 0.903 Anisoles 0.903 Organic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 386.205 641 10.682 731134822243662127 731117870301210914 7786 +1 C13H21NO [M + H]+ C13H22NO+ Alkaloids 0.923 Lysine alkaloids 0.963 Piperidine alkaloids 0.837 Organoheterocyclic compounds 0.967 Piperidines 0.918 N-acylpiperidines 0.784 N-acylpiperidines 0.784 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 208.170 641 10.682 731130862552222055 731117870347348262 7787 +1 C18H17NO3 [M + H]+ C18H18NO3+ Alkaloids 0.199 Ornithine alkaloids 0.128 Chromones 0.009 Organoheterocyclic compounds 1.000 Benzofurans 0.864 Benzofurans 0.864 Organic compounds; Organoheterocyclic compounds; Furans; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzofurans; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Furoic acid and derivatives; Chemical entities 296.129 641 10.684 731130871418980777 731117870460594482 7790 +1 C18H33N5O9 [M + Na]+ C18H33N5NaO9+ Carbohydrates 0.932 Aminosugars and aminoglycosides 0.678 Aminoglycosides 0.790 Organic oxygen compounds 1.000 Organooxygen compounds 0.998 Carbohydrates and carbohydrate conjugates 0.712 Aminosaccharides 0.510 Aminocyclitol glycosides 0.550 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Aminoglycosides; Organooxygen compounds; Amino acids and derivatives; Alpha amino acid esters; Monoalkylamines; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Aminocyclitol glycosides; Carbonyl compounds; Amines; Primary amines; Aminosaccharides; Methyl esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 486.219 641 10.684 731130888850508334 731117870498343222 7791 +1 C25H34O8 [M + Na]+ C25H34NaO8+ Shikimates and Phenylpropanoids 0.711 Lignans 0.721 Dibenzylbutane lignans 0.274 Benzenoids 0.912 Phenol ethers 0.787 Anisoles 0.791 Anisoles 0.791 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 485.215 641 10.684 731131023852572389 731117870536091962 7792 +1 C32H34N2O6 [M + Na]+ C32H34N2NaO6+ Alkaloids 0.701 Tryptophan alkaloids 0.104 Pyridine alkaloids 0.083 Benzenoids 0.942 Benzene and substituted derivatives 0.734 Benzene and substituted derivatives 0.734 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 565.232 641 10.685 731130888342997517 731117870569646398 7793 +1 C15H27NO5 [M + H]+ C15H28NO5+ Alkaloids 0.617 Lysine alkaloids 0.483 Piperidine alkaloids 0.336 Lipids and lipid-like molecules 0.827 Fatty Acyls 0.840 Fatty amides 0.736 N-acyl amines 0.648 N-acyl amines 0.648 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 302.196 641 10.685 731130896412838568 731117870607395138 7794 +1 C27H41NO8 [M + H]+ C27H42NO8+ Polyketides 0.857 Linear polyketides 0.924 Open-chain polyketides 0.888 Benzenoids 0.487 Benzene and substituted derivatives 0.545 Benzene and substituted derivatives 0.545 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Dialkyl ethers; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 508.291 641 10.685 731130891555834458 731117870649338182 7795 +1 C20H27NO2 [M + H]+ C20H28NO2+ Alkaloids 0.857 Lysine alkaloids 0.927 Piperidine alkaloids 0.912 Organoheterocyclic compounds 0.991 Piperidines 0.970 N-acylpiperidines 0.903 N-acylpiperidines 0.903 Organic compounds; Organoheterocyclic compounds; Phenols; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 314.212 641 10.688 731130946069204029 731117870766778706 7798 +1 C35H43N3O7 [M + H]+ C35H44N3O7+ Shikimates and Phenylpropanoids 0.389 Peptide alkaloids 0.426 Indole diketopiperazine alkaloids (L-Trp, L-Pro) 0.124 Organic acids and derivatives 0.933 Carboxylic acids and derivatives 0.756 Amino acids, peptides, and analogues 0.696 Amino acids and derivatives 0.693 Amino acids and derivatives 0.693 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Ketones; Benzopyrans; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; 1-benzopyrans; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 618.318 641 10.689 731131098007867687 731117870804527446 7799 +1 C22H25NO5 [M + H]+ C22H26NO5+ Alkaloids 0.909 Lysine alkaloids 0.489 Piperidine alkaloids 0.662 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Ethers 0.656 Alkyl aryl ethers 0.594 Alkyl aryl ethers 0.594 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Piperidines; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 384.181 641 10.690 731130960086568113 731117870892607838 7801 +1 C16H17NO4 [M + H]+ C16H18NO4+ Amino acids and Peptides 0.524 Phenylpropanoids (C6-C3) 0.950 Cinnamic acid amides 0.909 Phenylpropanoids and polyketides 0.984 Cinnamic acids and derivatives 0.971 Cinnamic acids and derivatives 0.971 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyridines and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid imides; Carbonyl compounds; Hydropyridines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dicarboximides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 288.124 641 10.690 731130914003749729 731117870934550882 7802 +1 C33H36N2O7 [M + H]+ C33H37N2O7+ Shikimates and Phenylpropanoids 0.859 Flavonoids 0.289 Flavones 0.075 Phenylpropanoids and polyketides 0.799 Isoflavonoids 0.502 Isoflavonoids 0.502 Organic compounds; Organoheterocyclic compounds; Ketones; Benzopyrans; Alkyl aryl ethers; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Isoflavonoids; 1-benzopyrans; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 573.260 642 10.693 731131159454421644 731117871018436970 7804 +1 C23H30O7 [M + H]+ C23H31O7+ Shikimates and Phenylpropanoids 0.999 Lignans 0.999 Furanoid lignans 0.962 Lignans, neolignans and related compounds 0.923 Furanoid lignans 0.939 Tetrahydrofuran lignans 0.844 7,7'-epoxylignans 0.919 7,7'-epoxylignans 0.919 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 419.207 642 10.696 731130899906693822 731117871060380014 7805 +1 C15H26N2O3 [M + Na]+ C15H26N2NaO3+ Alkaloids 0.443 Lysine alkaloids 0.358 Piperidine alkaloids 0.348 Lipids and lipid-like molecules 0.745 Fatty Acyls 0.739 Fatty amides 0.742 N-acyl amines 0.687 N-acyl amines 0.687 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 305.184 642 10.697 731130907515161346 731117871140071798 7807 +1 C19H21NO4 [M + H]+ C19H22NO4+ Alkaloids 0.556 Lysine alkaloids 0.392 Piperidine alkaloids 0.279 Organoheterocyclic compounds 1.000 Benzodioxoles 0.994 Benzodioxoles 0.994 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 328.155 642 10.699 731130909658450730 731117871177820538 7808 +1 C24H25NO4 [M + H]+ C24H26NO4+ Amino acids and Peptides 0.905 Phenylpropanoids (C6-C3) 0.964 Cinnamic acid amides 0.990 Phenylpropanoids and polyketides 0.993 Cinnamic acids and derivatives 0.991 Cinnamic acid amides 0.956 Cinnamic acid amides 0.956 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 392.186 642 10.700 731130913101974358 731117871291066758 7811 +1 C20H29NO4 [M + Na]+ C20H29NNaO4+ Amino acids and Peptides 0.431 Pseudoalkaloids (transamidation) 0.127 Piperidine alkaloids 0.037 Benzenoids 0.604 Benzenoids 0.604 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 370.199 642 10.700 731130898690345651 731117871366564238 7813 +1 C20H29NO4 [M + H]+ C20H30NO4+ Alkaloids 0.948 Lysine alkaloids 0.952 Piperidine alkaloids 0.942 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 348.217 642 10.700 731130910446979893 731117871333009802 7812 +1 C23H30O7 [M - H2O + H]+ C23H29O6+ Shikimates and Phenylpropanoids 0.999 Lignans 0.999 Furanoid lignans 0.954 Lignans, neolignans and related compounds 0.947 Furanoid lignans 0.952 Tetrahydrofuran lignans 0.841 7,7'-epoxylignans 0.911 7,7'-epoxylignans 0.911 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 401.197 642 10.703 731130908354022157 731117871446256022 7815 +1 C22H28O6 [M + H]+ C22H29O6+ Shikimates and Phenylpropanoids 0.998 Lignans 0.996 Furanoid lignans 0.883 Lignans, neolignans and related compounds 0.843 Furanoid lignans 0.863 Tetrahydrofuran lignans 0.545 7,7'-epoxylignans 0.592 7,7'-epoxylignans 0.592 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 389.197 642 10.703 731130947595930708 731117871488199066 7816 +2 C22H22FN5O [M + Na]+ C22H22FN5NaO+ Alkaloids 0.751 Tryptophan alkaloids 0.076 Carboline alkaloids 0.075 Benzenoids 0.994 Benzene and substituted derivatives 0.889 Halobenzenes 0.845 Fluorobenzenes 0.854 Fluorobenzenes 0.854 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Imidazoles; Organic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Aryl fluorides; Fluorobenzenes; Organofluorides; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aryl halides; Aralkylamines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 414.168 642 10.703 731130953438596233 731117871525947806 7817 +3 C14H19N4O5P [M + K]+ C14H19KN4O5P+ Alkaloids 0.649 Pseudoalkaloids (transamidation) 0.467 Purine alkaloids 0.307 Benzenoids 0.890 Benzene and substituted derivatives 0.504 Benzene and substituted derivatives 0.504 Organic compounds; Organoheterocyclic compounds; Imidazoles; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Organophosphorus compounds; Organic phosphoric acids and derivatives; Organic phosphonic acids and derivatives; Azoles; Benzene and substituted derivatives; Substituted imidazoles; N-substituted imidazoles; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 393.074 642 10.705 731130916511943546 731117871601445286 7819 +1 C20H18O6 [M + H3N + H]+ C20H22NO6+ Shikimates and Phenylpropanoids 0.996 Lignans 0.999 Furofuranoid lignans 0.920 Lignans, neolignans and related compounds 0.971 Furanoid lignans 0.967 Furofuran lignans 0.777 Furofuran lignans 0.777 Organic compounds; Organoheterocyclic compounds; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Acetals; Furofurans; Furofuran lignans; Benzenoids; Tetrahydrofurans; Furanoid lignans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 372.145 642 10.705 731130917791206298 731117871563696546 7818 +1 C26H31NO6 [M + H]+ C26H32NO6+ Alkaloids 0.809 Tyrosine alkaloids 0.754 Isoquinoline alkaloids 0.309 Organic acids and derivatives 0.768 Carboxylic acids and derivatives 0.791 Amino acids, peptides, and analogues 0.666 Amino acids and derivatives 0.665 Amino acids and derivatives 0.665 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Amino acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 454.223 642 10.706 731130953916746900 731117871639194026 7820 +1 C25H37NO7 [M + H]+ C25H38NO7+ Alkaloids 0.413 Linear polyketides 0.467 Open-chain polyketides 0.331 Benzenoids 0.556 Benzene and substituted derivatives 0.530 Benzene and substituted derivatives 0.530 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Secondary alcohols; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 464.265 642 10.706 731130917556325266 731117871676942766 7821 +3 C16H16N4O4S [M + Na]+ C16H16N4NaO4S+ Alkaloids 0.915 Histidine alkaloids 0.135 Imidazole alkaloids 0.134 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Ethers; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Azoles; Thioethers; Acetals; Benzenoids; Sulfenyl compounds; Alkylarylthioethers; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Aryl thioethers; Organic nitrogen compounds; Chemical entities 383.079 643 10.710 731130962389241030 731117871785994682 7824 +2 C26H27N5O5S [M + K]+ C26H27KN5O5S+ Alkaloids 0.441 Anthranilic acid alkaloids 0.028 Cyclamides 0.353 Benzenoids 0.981 Phenol ethers 0.543 Phenol ethers 0.543 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 560.134 643 10.710 731131284142691758 731117871827937726 7825 +1 C15H12NO3 [M + H]+ C15H13NO3+ Polyketides 0.588 Polycyclic aromatic polyketides 0.394 Anthraquinones and anthrones 0.467 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbonyl compounds 0.492 Ketones 0.583 Aryl ketones 0.524 Organic compounds; Organoheterocyclic compounds; Ketones; Phenols; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Benzenoids; Aryl ketones; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 255.089 643 10.711 731130978717666748 731117871903435206 7827 +1 C32H36N2O6 [M + H]+ C32H37N2O6+ Alkaloids 0.523 Lignans 0.195 Polyamines 0.077 Organic acids and derivatives 0.951 Carboxylic acids and derivatives 0.883 Amino acids, peptides, and analogues 0.537 Amino acids and derivatives 0.538 Amino acids and derivatives 0.538 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 545.264 643 10.711 731131289423320563 731117871941183946 7828 +1 C24H37NO2 [M + H]+ C24H38NO2+ Alkaloids 0.970 Tyrosine alkaloids 0.855 Isoquinoline alkaloids 0.458 Benzenoids 0.969 Phenols 0.930 Benzenediols 0.695 Catechols 0.683 Catechols 0.683 Organic compounds; Phenols; Catechols; Organonitrogen compounds; Organooxygen compounds; Benzenediols; Dialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 372.290 643 10.712 731130932915866584 731117871983126990 7829 +1 C14H21BN4O3 [M + H]+ C14H22BN4O3+ Amino acids and Peptides 0.117 Small peptides 0.050 Pinane monoterpenoids 0.031 Organoheterocyclic compounds 0.985 Benzodioxoles 0.623 Benzodioxoles 0.623 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Organometallic compounds; Carboxylic acid amides; Boronic acid derivatives; Carboxylic acid derivatives; Organometalloid compounds; Acetals; Secondary carboxylic acid amides; Benzenoids; Organoboron compounds; Organic salts; Organic oxides; Organic metalloid salts; Organic metal salts; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Alkylboranes; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 304.182 643 10.712 731130940142652421 731117872020875730 7830 +1 C20H18O6 [M + H]+ C20H19O6+ Shikimates and Phenylpropanoids 0.996 Lignans 0.999 Furofuranoid lignans 0.805 Lignans, neolignans and related compounds 0.978 Furanoid lignans 0.977 Tetrahydrofuran lignans 0.672 9,9'-epoxylignans 0.726 Dibenzylbutyrolactone lignans 0.715 Organic compounds; Organoheterocyclic compounds; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Lignan lactones; Tetrahydrofuran lignans; Dibenzylbutyrolactone lignans; Acetals; Furofurans; Furofuran lignans; Benzenoids; Tetrahydrofurans; 9,9'-epoxylignans; Furanoid lignans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 355.118 643 10.713 731130911864654667 731117872062818774 7831 +1 C18H16ClN3O4 [M + K]+ C18H16ClKN3O4+ Alkaloids 0.803 Anthranilic acid alkaloids 0.132 Benzodiazepine alkaloids 0.141 Organohalogen compounds 1.000 Aryl halides 0.977 Aryl chlorides 0.971 Aryl chlorides 0.971 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Aryl chlorides; Carboxylic acid derivatives; Organochlorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 412.046 643 10.713 731130923499654070 731117872100567514 7832 +1 C20H13N3O4 [M + Na]+ C20H13N3NaO4+ Alkaloids 0.741 Tyrosine alkaloids 0.087 Isoquinoline alkaloids 0.058 Organoheterocyclic compounds 0.999 Benzodioxoles 0.993 Benzodioxoles 0.993 Organic compounds; Organoheterocyclic compounds; Ethers; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Organic nitro compounds; Organic oxoazanium compounds; Acetals; Benzenoids; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Propargyl-type 1,3-dipolar organic compounds; Organic oxides; C-nitro compounds; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Nitroaromatic compounds; Organic nitrogen compounds; Chemical entities 382.078 643 10.714 731130994312089098 731117872142510558 7833 +1 C33H36N2O6 [M + H]+ C33H37N2O6+ Alkaloids 0.977 Lysine alkaloids 0.974 Piperidine alkaloids 0.993 Organoheterocyclic compounds 1.000 Benzodioxoles 0.994 Benzodioxoles 0.994 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 557.266 643 10.715 731130996442795555 731117872222202342 7835 +1 C15H20 [M + H]+ C15H21+ Terpenoids 0.997 Sesquiterpenoids 0.970 Caryophyllane sesquiterpenoids 0.329 Lipids and lipid-like molecules 0.831 Prenol lipids 0.786 Sesquiterpenoids 0.700 Sesquiterpenoids 0.700 Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Sesquiterpenoids; Hydrocarbons; Olefins; Cyclic olefins; Polycyclic hydrocarbons; Unsaturated hydrocarbons; Unsaturated aliphatic hydrocarbons; Branched unsaturated hydrocarbons; Chemical entities 201.164 643 10.715 731130997009026617 731117872180259298 7834 +1 C33H36N2O6 [M + Na]+ C33H36N2NaO6+ Alkaloids 0.692 Tyrosine alkaloids 0.461 Isoquinoline alkaloids 0.146 Benzenoids 0.965 Phenol ethers 0.673 Anisoles 0.589 Anisoles 0.589 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 579.248 643 10.715 731130914540620653 731117872259951082 7836 +1 C13H23ClO4 [M + H]+ C13H24ClO4+ Polyketides 0.585 Sesquiterpenoids 0.126 Bisabolane sesquiterpenoids 0.152 Organoheterocyclic compounds 0.750 Benzodioxoles 0.739 Benzodioxoles 0.739 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Benzodioxoles; Organooxygen compounds; Alkyl chlorides; Organochlorides; Acetals; Carbonyl compounds; Benzenoids; Alkyl halides; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 279.137 643 10.716 731130916981705603 731117872297699822 7837 +1 C11H21N3O5S [M + H]+ C11H22N3O5S+ Amino acids and Peptides 0.949 Small peptides 0.932 Dipeptides 0.454 Organic acids and derivatives 0.988 Carboxylic acids and derivatives 0.977 Amino acids, peptides, and analogues 0.898 Peptides 0.738 Peptides 0.738 Organic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Branched fatty acids; Amino acids and derivatives; Peptides; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; N-acyl-alpha amino acids; Alpha amino acids; Amines; Primary amines; Sulfenyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 308.126 643 10.718 731130931439471564 731117872339642866 7838 +1 C18H16O4 [M + H]+ C18H17O4+ Shikimates and Phenylpropanoids 0.990 Isoflavonoids 0.755 Pterocarpan 0.893 Phenylpropanoids and polyketides 0.518 Isoflavonoids 0.584 Isoflavans 0.587 Isoflavanols 0.747 Isoflavanols 0.747 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Phenols; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Isoflavans; Isoflavanols; Benzenoids; Isoflavonoids; 1-benzopyrans; Oxacyclic compounds; Hydrocarbon derivatives; Coumarans; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 297.113 643 10.719 731130923357047723 731117872377391606 7839 +1 C15H19NO2 [M + H]+ C15H20NO2+ Alkaloids 0.967 Lysine alkaloids 0.220 Pyrrolidine alkaloids 0.206 Benzenoids 0.992 Phenol ethers 0.986 Anisoles 0.975 Anisoles 0.975 Organic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 246.149 643 10.719 731130942692789264 731117872419334650 7840 +1 C29H32O7 [M + Na]+ C29H32NaO7+ Shikimates and Phenylpropanoids 0.995 Flavonoids 0.741 Chalcones 0.824 Phenylpropanoids and polyketides 0.933 Linear 1,3-diarylpropanoids 0.734 Chalcones and dihydrochalcones 0.738 Chalcones and dihydrochalcones 0.738 Organic compounds; Styrenes; Ketones; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Acryloyl compounds; Benzoyl derivatives; Organooxygen compounds; Cinnamic acids and derivatives; Enones; Chalcones and dihydrochalcones; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Linear 1,3-diarylpropanoids; Cinnamylphenols; Aryl ketones; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 515.205 643 10.720 731130937986780131 731117872457083390 7841 +1 C18H21NO4 [M + K]+ C18H21KNO4+ Alkaloids 0.984 Lysine alkaloids 0.988 Piperidine alkaloids 0.979 Organoheterocyclic compounds 1.000 Benzodioxoles 0.994 Benzodioxoles 0.994 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 354.110 643 10.720 731130943619730460 731117872494832130 7842 +2 C15H16ClNO5 [M + H]+ C15H17ClNO5+ Polyketides 0.359 Anthranilic acid alkaloids 0.495 Acridone alkaloids 0.104 Benzenoids 0.997 Phenol ethers 0.980 Anisoles 0.973 Anisoles 0.973 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl chlorides; Organochlorides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 326.079 643 10.720 731130943732976679 731117872540969478 7843 +1 C20H25NO6 [M + K]+ C20H25KNO6+ Alkaloids 0.492 Tyrosine alkaloids 0.131 Isoquinoline alkaloids 0.132 Benzenoids 0.996 Phenol ethers 0.985 Anisoles 0.977 Anisoles 0.977 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 414.131 643 10.720 731130969502780791 731117872578718218 7844 +1 C22H20O7 [M + H]+ C22H21O7+ Shikimates and Phenylpropanoids 0.992 Isoflavonoids 0.901 Rotenoids 0.818 Phenylpropanoids and polyketides 0.831 Isoflavonoids 0.830 Rotenoids 0.769 Rotenones 0.738 Rotenones 0.738 Organic compounds; Organoheterocyclic compounds; Ketones; Benzopyrans; Alkyl aryl ethers; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Benzodioxoles; Organooxygen compounds; Rotenoids; Isoflavans; Acetals; Isoflavanones; Carbonyl compounds; Phenol ethers; Benzenoids; Isoflavonoids; 1-benzopyrans; 8-prenylated isoflavanones; Rotenones; Aryl ketones; Aryl alkyl ketones; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 397.129 643 10.721 731131311518914145 731117872620661262 7845 +1 C22H22O8 [M + H]+ C22H23O8+ Shikimates and Phenylpropanoids 0.998 Lignans 0.999 Furofuranoid lignans 0.958 Lignans, neolignans and related compounds 0.983 Furanoid lignans 0.969 Furofuran lignans 0.960 Furofuran lignans 0.960 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Carboxylic acid esters; Lignans, neolignans and related compounds; Acetals; Furofurans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 415.139 643 10.722 731130998904852041 731117872662604306 7846 +1 C22H18O6 [M + H]+ C22H19O6+ Shikimates and Phenylpropanoids 1.000 Isoflavonoids 0.758 Isoflavones 0.237 Phenylpropanoids and polyketides 0.972 Isoflavonoids 0.961 Isoflav-2-enes 0.669 Isoflavones 0.690 Isoflavones 0.690 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Benzodioxoles; Organooxygen compounds; Pyranones and derivatives; Isoflavones; Acetals; Phenol ethers; Benzenoids; Isoflavonoids; Isoflav-2-enes; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 379.118 643 10.724 731130964700302574 731117872700353046 7847 +1 C14H12O3 [M + H]+ C14H13O3+ Shikimates and Phenylpropanoids 0.809 Styrylpyrones 0.524 Kavalactones and derivatives 0.527 Organoheterocyclic compounds 0.995 Benzodioxoles 0.986 Benzodioxoles 0.986 Organic compounds; Organoheterocyclic compounds; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 229.086 644 10.725 731131314475898510 731117872733907482 7848 +1 C16H14O4 [M + H]+ C16H15O4+ Shikimates and Phenylpropanoids 0.995 Flavonoids 0.663 Chalcones 0.466 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbonyl compounds 0.916 Ketones 0.534 Aryl ketones 0.539 Organic compounds; Ketones; Phenols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Monocarboxylic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl ketones; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 271.097 644 10.725 731130999601106524 731117872809404962 7850 +1 C14H10O2 [M + H]+ C14H11O2+ Shikimates and Phenylpropanoids 0.951 Flavonoids 0.676 Chalcones 0.649 Benzenoids 1.000 Benzene and substituted derivatives 0.996 Benzophenones 0.762 Benzophenones 0.762 Organic compounds; Ketones; Benzophenones; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Diphenylmethanes; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl ketones; Organic oxides; Hydrocarbon derivatives; Phenylketones; Aryl-phenylketones; Organic oxygen compounds; Chemical entities 211.076 644 10.725 731131321371334331 731117872775850526 7849 +1 C18H18O6 [M + H3N + H]+ C18H22NO6+ Shikimates and Phenylpropanoids 0.991 Flavonoids 0.981 Chalcones 0.878 Phenylpropanoids and polyketides 0.931 Linear 1,3-diarylpropanoids 0.853 Chalcones and dihydrochalcones 0.896 2'-Hydroxy-dihydrochalcones 0.983 2'-Hydroxy-dihydrochalcones 0.983 Organic compounds; Ketones; Alcohols and polyols; Phenols; Phenylpropanoids and polyketides; Organic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Butyrophenones; Chalcones and dihydrochalcones; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Acylphloroglucinols and derivatives; Linear 1,3-diarylpropanoids; 2'-Hydroxy-dihydrochalcones; Cinnamylphenols; Aryl ketones; Aryl alkyl ketones; Vinylogous acids; Organic oxides; Hydrocarbon derivatives; Phenylketones; Alkyl-phenylketones; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 348.145 644 10.726 731130965476248853 731117872851348006 7851 +2 C21H21N5O2 [M + H]+ C21H22N5O2+ Alkaloids 0.876 Pseudoalkaloids (transamidation) 0.574 Purine alkaloids 0.680 Organoheterocyclic compounds 0.998 Imidazopyrimidines 0.689 Purines and purine derivatives 0.728 Purines and purine derivatives 0.728 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Imidazoles; Alkyl aryl ethers; Purines and purine derivatives; Ethers; Organonitrogen compounds; Organooxygen compounds; Azoles; Diazines; Imidazopyrimidines; Benzene and substituted derivatives; Substituted imidazoles; N-substituted imidazoles; Phenol ethers; Benzenoids; Amines; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 376.176 644 10.726 731131002117688947 731117872884902442 7852 +2 C33H38FN3O5 [M + Na]+ C33H38FN3NaO5+ Amino acids and Peptides 0.531 Anthranilic acid alkaloids 0.061 Acridone alkaloids 0.045 Organic acids and derivatives 0.992 Carboxylic acids and derivatives 0.978 Amino acids, peptides, and analogues 0.686 Amino acids and derivatives 0.680 Amino acids and derivatives 0.680 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Halobenzenes; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Organofluorides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 598.269 644 10.726 731130944919964722 731117872964594226 7854 +1 C33H38FN3O5 [M + H]+ C33H39FN3O5+ Alkaloids 0.710 Tryptophan alkaloids 0.544 Carboline alkaloids 0.104 Organic acids and derivatives 0.949 Carboxylic acids and derivatives 0.957 Amino acids, peptides, and analogues 0.910 Amino acids and derivatives 0.909 Carbamate esters 0.712 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Carbamic acids and derivatives; Organooxygen compounds; Amino acids and derivatives; Aryl fluorides; Carboxylic acid derivatives; Carbamate esters; Organofluorides; Carbonyl compounds; Piperidinecarboxylic acids and derivatives; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Piperidinecarboxylic acids; Benzenoids; Amines; Tertiary amines; Aryl halides; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 576.287 644 10.726 731130966608710953 731117872922651182 7853 +1 C18H18O6 [M + Na]+ C18H18NaO6+ Shikimates and Phenylpropanoids 0.990 Flavonoids 0.944 Chalcones 0.871 Phenylpropanoids and polyketides 0.903 Linear 1,3-diarylpropanoids 0.722 Chalcones and dihydrochalcones 0.806 2'-Hydroxy-dihydrochalcones 0.964 2'-Hydroxy-dihydrochalcones 0.964 Organic compounds; Ketones; Phenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Butyrophenones; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Chalcones and dihydrochalcones; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Linear 1,3-diarylpropanoids; 2'-Hydroxy-dihydrochalcones; Cinnamylphenols; Aryl ketones; Aryl alkyl ketones; Vinylogous acids; Organic oxides; Hydrocarbon derivatives; Phenylketones; Alkyl-phenylketones; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 353.100 644 10.726 731130967560817984 731117873035897402 7856 +1 C18H18O6 [M + K]+ C18H18KO6+ Shikimates and Phenylpropanoids 0.982 Phenolic acids (C6-C1) 0.478 Simple phenolic acids 0.357 Benzenoids 0.997 Benzene and substituted derivatives 0.990 Benzoic acids and derivatives 0.672 Benzoic acid esters 0.593 Benzoic acid esters 0.593 Organic compounds; Alcohols and polyols; Phenols; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Benzoic acid esters; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 369.074 644 10.727 731131108485239170 731117873115589186 7858 +1 C21H31NO3 [M + H]+ C21H32NO3+ Alkaloids 0.802 Lysine alkaloids 0.109 Piperidine alkaloids 0.100 Benzenoids 0.993 Phenol ethers 0.593 Phenol ethers 0.593 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; N-acylpyrrolidines; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 346.238 644 10.729 731130979397144007 731117873157532230 7859 +1 C17H17NO3 [M + H]+ C17H18NO3+ Alkaloids 0.996 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 284.129 644 10.731 731130949454007402 731117873199475274 7860 +2 C36H32N2O4 [M + H3N + H]+ C36H36N3O4+ Alkaloids 0.963 Tryptophan alkaloids 0.830 Carbazole alkaloids 0.110 Organoheterocyclic compounds 0.983 Indoles and derivatives 0.638 Indoles 0.575 Indoles 0.575 Organic compounds; Organoheterocyclic compounds; Pyrroles; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Indoles; Aralkylamines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 574.271 644 10.731 731131032715136778 731117873241418318 7861 +1 C14H23NO [M + H]+ C14H24NO+ Fatty acids 0.822 Fatty amides 0.818 N-acyl amines 0.437 Organoheterocyclic compounds 0.629 Pyrrolidines 0.737 N-acylpyrrolidines 0.513 N-acylpyrrolidines 0.513 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 222.186 644 10.732 731131109085024651 731117873316915798 7863 +1 C17H31NO3 [M + H]+ C17H32NO3+ Alkaloids 0.800 Lysine alkaloids 0.488 Piperidine alkaloids 0.325 Benzenoids 0.670 Benzenoids 0.670 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzenoids; Amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 298.238 644 10.733 731130950347394165 731117873354664538 7864 +1 C19H23NO4 [M + H]+ C19H24NO4+ Amino acids and Peptides 0.377 Cyclic polyketides 0.212 Piperidine alkaloids 0.059 Benzenoids 0.942 Benzene and substituted derivatives 0.681 Benzene and substituted derivatives 0.681 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 330.170 644 10.733 731130963832081626 731117873392413278 7865 +1 C15H20O3 [M - H4O2 + H]+ C15H17O+ Terpenoids 0.992 Sesquiterpenoids 0.974 Guaiane sesquiterpenoids 0.158 Lipids and lipid-like molecules 0.823 Prenol lipids 0.833 Sesquiterpenoids 0.793 Sesquiterpenoids 0.793 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Monocarboxylic acids and derivatives; Sesquiterpenoids; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 213.128 644 10.733 731131005649292969 731117873430162018 7866 +1 C14H18O [M + H]+ C14H19O+ Terpenoids 0.990 Sesquiterpenoids 0.963 Bisabolane sesquiterpenoids 0.637 Benzenoids 0.756 Benzene and substituted derivatives 0.515 Benzene and substituted derivatives 0.515 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 203.143 644 10.734 731131033629495073 731117873467910758 7867 +1 C15H20O3 [M - H2O + H]+ C15H19O2+ Terpenoids 0.993 Sesquiterpenoids 0.987 Eudesmane sesquiterpenoids 0.300 Lipids and lipid-like molecules 0.798 Prenol lipids 0.816 Terpene lactones 0.619 Sesquiterpene lactones 0.674 Sesquiterpene lactones 0.674 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Ketones; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Terpene lactones; Sesquiterpene lactones; Sesquiterpenoids; Carbonyl compounds; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 231.138 644 10.734 731130964901629182 731117873509853802 7868 +1 C20H27NO4 [M + H]+ C20H28NO4+ Alkaloids 0.764 Tyrosine alkaloids 0.059 Piperidine alkaloids 0.050 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.769 Alkyl aryl ethers 0.632 Alkyl aryl ethers 0.632 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 346.202 644 10.736 731131115036742073 731117873551796846 7869 +1 C15H24O3 [M + H3N + H]+ C15H28NO3+ Terpenoids 0.697 Sesquiterpenoids 0.854 Caryophyllane sesquiterpenoids 0.161 Lipids and lipid-like molecules 0.752 Lipids and lipid-like molecules 0.752 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 270.207 644 10.736 731130974078766500 731117873589545586 7870 +1 C16H15NO3 [M + H]+ C16H16NO3+ Alkaloids 0.668 Flavonoids 0.434 Chalcones 0.064 Benzenoids 1.000 Benzene and substituted derivatives 0.994 Benzoic acids and derivatives 0.548 Benzamides 0.552 Benzamides 0.552 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Benzoic acids and derivatives; Benzamides; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 270.113 644 10.736 731130959017020582 731117873631488630 7871 +1 C17H21NO [M + H]+ C17H22NO+ Alkaloids 0.863 Ornithine alkaloids 0.568 Tropane alkaloids 0.174 Benzenoids 0.996 Benzene and substituted derivatives 0.968 Benzene and substituted derivatives 0.968 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 256.170 644 10.737 731130965304282377 731117873669237370 7872 +1 C31H36N2O7 [M + H]+ C31H37N2O7+ Alkaloids 0.927 Lysine alkaloids 0.309 Piperidine alkaloids 0.467 Organoheterocyclic compounds 0.998 Piperidines 0.977 N-acylpiperidines 0.978 N-acylpiperidines 0.978 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 549.260 644 10.737 731130977929137585 731117873706986110 7873 +1 C15H24O3 [M + H]+ C15H25O3+ Terpenoids 0.921 Sesquiterpenoids 0.804 Caryophyllane sesquiterpenoids 0.059 Lipids and lipid-like molecules 0.818 Prenol lipids 0.695 Prenol lipids 0.695 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 253.180 644 10.738 731130967837642059 731117873757317762 7874 +1 C15H24O3 [M - H2O + H]+ C15H23O2+ Terpenoids 0.595 Sesquiterpenoids 0.681 Caryophyllane sesquiterpenoids 0.107 Lipids and lipid-like molecules 0.698 Lipids and lipid-like molecules 0.698 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 235.170 644 10.739 731130980315696595 731117873803455110 7875 +1 C20H18O6 [M - H2O + H]+ C20H17O5+ Shikimates and Phenylpropanoids 0.998 Lignans 0.999 Furofuranoid lignans 0.976 Lignans, neolignans and related compounds 0.966 Furanoid lignans 0.987 Furofuran lignans 0.910 Furofuran lignans 0.910 Organic compounds; Organoheterocyclic compounds; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Acetals; Furofurans; Furofuran lignans; Benzenoids; Tetrahydrofurans; Furanoid lignans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 337.108 644 10.742 731130980487663070 731117873849592458 7876 +1 C15H24O2 [M + H]+ C15H25O2+ Terpenoids 0.995 Sesquiterpenoids 0.934 Guaiane sesquiterpenoids 0.058 Lipids and lipid-like molecules 0.732 Prenol lipids 0.742 Sesquiterpenoids 0.626 Sesquiterpenoids 0.626 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organooxygen compounds; Dialkyl ethers; Sesquiterpenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 237.185 645 10.746 731130960938011836 731117873899924110 7877 +1 C31H46N6O6 [M + Na]+ C31H46N6NaO6+ Amino acids and Peptides 0.969 Oligopeptides 0.804 Cyclic peptides 0.434 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.996 Amino acids, peptides, and analogues 0.992 Peptides 0.802 Peptides 0.802 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Pyrrolidinecarboxamides; Benzene and substituted derivatives; Alpha amino acid amides; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Valine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 621.337 645 10.747 731131221823722436 731117873941867154 7878 +1 C34H38O12 [M + K]+ C34H38KO12+ Polyketides 0.673 Lignans 0.310 Angucyclines 0.301 Benzenoids 0.939 Naphthalenes 0.543 Naphthalenes 0.543 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Alcohols and polyols; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Acetals; Secondary alcohols; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 677.201 645 10.748 731131916559853318 731117873983810198 7879 +1 C33H38N2O7 [M + Na]+ C33H38N2NaO7+ Alkaloids 0.583 Tyrosine alkaloids 0.507 Isoquinoline alkaloids 0.115 Organoheterocyclic compounds 0.939 Pyrrolidines 0.416 Phenylpyrrolidines 0.538 Phenylpyrrolidines 0.538 Organic compounds; Organoheterocyclic compounds; Pyrroles; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenylpyrrolidines; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 597.258 645 10.748 731131001241079399 731117874021558938 7880 +1 C35H45N3O7 [M + H]+ C35H46N3O7+ Shikimates and Phenylpropanoids 0.398 Flavonoids 0.086 Isoquinoline alkaloids 0.038 Organic acids and derivatives 0.984 Carboxylic acids and derivatives 0.954 Amino acids, peptides, and analogues 0.787 Amino acids and derivatives 0.786 Amino acids and derivatives 0.786 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Benzopyrans; Alkyl aryl ethers; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; 1-benzopyrans; N-alkylpyrrolidines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 620.333 645 10.749 731132003151259843 731117874059307678 7881 +1 C36H44N2O6 [M + H]+ C36H45N2O6+ Alkaloids 0.889 Lysine alkaloids 0.304 Piperidine alkaloids 0.495 Lipids and lipid-like molecules 0.462 Fatty Acyls 0.436 Fatty amides 0.516 N-acyl amines 0.507 N-acyl amines 0.507 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 601.328 645 10.750 731130996916751918 731117874097056418 7882 +1 C36H44N2O6 [M + Na]+ C36H44N2NaO6+ Alkaloids 0.930 Tyrosine alkaloids 0.972 Isoquinoline alkaloids 0.808 Organic oxygen compounds 0.999 Organooxygen compounds 0.997 Ethers 0.799 Diarylethers 0.585 Diarylethers 0.585 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Diarylethers; Tetrahydroisoquinolines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 623.310 645 10.750 731131003547946632 731117874134805158 7883 +1 C18H25NO2 [M + H]+ C18H26NO2+ Fatty acids 0.888 Fatty amides 0.868 N-acyl amines 0.766 Lipids and lipid-like molecules 0.887 Fatty Acyls 0.849 Fatty amides 0.884 N-acyl amines 0.836 N-acyl amines 0.836 Organic compounds; Lipids and lipid-like molecules; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 288.196 645 10.750 731130984145096180 731117874172553898 7884 +1 C34H43N5O5 [M + H]+ C34H44N5O5+ Alkaloids 0.408 Oligopeptides 0.209 Cyclic peptides 0.063 Organic acids and derivatives 0.985 Carboxylic acids and derivatives 0.966 Amino acids, peptides, and analogues 0.900 Amino acids and derivatives 0.894 Alpha amino acids and derivatives 0.531 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 602.331 645 10.754 731131030173388541 731117874336131758 7885 +2 C29H43N7O7 [M + Na]+ C29H43N7NaO7+ Amino acids and Peptides 0.931 Oligopeptides 0.948 Linear peptides 0.133 Organic acids and derivatives 0.973 Carboxylic acids and derivatives 0.920 Amino acids, peptides, and analogues 0.918 Peptides 0.519 Peptides 0.519 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Imidazoles; Alcohols and polyols; Phenethylamines; Amphetamines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Azoles; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Substituted imidazoles; Benzenoids; Amines; Primary amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 624.313 645 10.754 731131035630178100 731117874378074802 7886 +1 C20H22O5 [M + H]+ C20H23O5+ Shikimates and Phenylpropanoids 0.802 Lignans 0.233 Depsides and depsidones 0.168 Benzenoids 0.982 Phenol ethers 0.892 Anisoles 0.897 Anisoles 0.897 Organic compounds; Organoheterocyclic compounds; Lactones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 343.154 645 10.755 731131046283710346 731117874457766586 7888 +2 C23H40N8O8 [M + Na]+ C23H40N8NaO8+ Carbohydrates 0.962 Nucleosides 0.902 Purine nucleosides 0.883 Nucleosides, nucleotides, and analogues 0.773 Purine nucleosides 0.713 Purine nucleosides 0.713 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrimidines and pyrimidine derivatives; Imidazoles; Alcohols and polyols; Purines and purine derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Nucleosides, nucleotides, and analogues; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Azoles; Monoalkylamines; Carboxylic acid amides; Purine nucleosides; Carboxylic acid derivatives; Aminopyrimidines and derivatives; Diazines; Pentoses; Monosaccharides; Secondary alcohols; Secondary carboxylic acid amides; Imidazopyrimidines; Carbonyl compounds; Glycosyl compounds; Glycosylamines; Benzene and substituted derivatives; Substituted imidazoles; N-substituted imidazoles; Benzenoids; Amines; Primary amines; 6-aminopurines; 6-alkylaminopurines; Imidolactams; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 579.287 645 10.755 731131070996549684 731117874495515326 7889 +1 C21H18O6 [M + H]+ C21H19O6+ Shikimates and Phenylpropanoids 0.983 Lignans 0.984 Furofuranoid lignans 0.318 Lignans, neolignans and related compounds 0.735 Lignans, neolignans and related compounds 0.735 Organic compounds; Organoheterocyclic compounds; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 367.118 645 10.755 731131053216894914 731117874533264066 7890 +1 C22H21NO3 [M + H]+ C22H22NO3+ Alkaloids 0.366 Phenylpropanoids (C6-C3) 0.370 Cinnamic acid amides 0.221 Phenylpropanoids and polyketides 0.982 Cinnamic acids and derivatives 0.969 Cinnamic acid esters 0.591 Cinnamic acid esters 0.591 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Pyrroles; Indoles and derivatives; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Substituted pyrroles; Benzene and substituted derivatives; Benzenoids; Indoles; Cinnamic acid esters; Fatty Acyls; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; N-alkylindoles; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 348.160 645 10.756 731131058707238919 731117874571012806 7891 +1 C16H17NO3 [M + H]+ C16H18NO3+ Alkaloids 0.848 Lysine alkaloids 0.608 Piperidine alkaloids 0.649 Organoheterocyclic compounds 1.000 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 272.129 645 10.756 731131037886713673 731117874612955850 7892 +1 C34H41N3O6 [M + H]+ C34H42N3O6+ Shikimates and Phenylpropanoids 0.593 Coumarins 0.157 Simple coumarins 0.238 Organic acids and derivatives 0.955 Carboxylic acids and derivatives 0.904 Amino acids, peptides, and analogues 0.838 Amino acids and derivatives 0.837 Amino acids and derivatives 0.837 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Benzopyrans; Alkyl aryl ethers; Piperazines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Diazinanes; Benzenoids; Amines; Tertiary amines; N-alkylpiperazines; 1-benzopyrans; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 588.308 645 10.756 731131122863313382 731117874654898894 7893 +1 C32H38N2O9 [M + H]+ C32H39N2O9+ Amino acids and Peptides 0.270 Macrolides 0.183 Isoquinoline alkaloids 0.127 Benzenoids 0.975 Phenol ethers 0.711 Anisoles 0.728 Anisoles 0.728 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 595.266 645 10.757 731131049655930785 731117874696841938 7894 +1 C33H38N2O7 [M + H]+ C33H39N2O7+ Alkaloids 0.323 Tyrosine alkaloids 0.172 Isoquinoline alkaloids 0.122 Organoheterocyclic compounds 0.996 Benzopyrans 0.711 1-benzopyrans 0.701 1-benzopyrans 0.701 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acids; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 575.276 645 10.757 731131074737868908 731117874738784982 7895 +1 C21H26O5 [M - H2O + H]+ C21H25O4+ Shikimates and Phenylpropanoids 0.997 Lignans 0.987 Furanoid lignans 0.862 Lignans, neolignans and related compounds 0.873 Furanoid lignans 0.796 Tetrahydrofuran lignans 0.479 7,7'-epoxylignans 0.577 7,7'-epoxylignans 0.577 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 341.175 645 10.758 731131042877935466 731117874776533722 7896 +1 C18H14O4 [M + H]+ C18H15O4+ Shikimates and Phenylpropanoids 0.952 Flavonoids 0.290 Pulvinones 0.121 Benzenoids 0.998 Phenols 0.855 Benzenediols 0.549 Catechols 0.591 Catechols 0.591 Organic compounds; Organoheterocyclic compounds; Phenols; Catechols; Organooxygen compounds; Benzenediols; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 295.097 645 10.758 731131134758359569 731117874822671070 7897 +1 C32H38N2O9 [M + Na]+ C32H38N2NaO9+ Alkaloids 0.693 Tyrosine alkaloids 0.725 Isoquinoline alkaloids 0.230 Benzenoids 0.992 Phenol ethers 0.907 Anisoles 0.876 Anisoles 0.876 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 617.248 646 10.759 731131049920171948 731117874864614114 7898 +1 C18H21NO3 [M + H]+ C18H22NO3+ Alkaloids 0.198 Phenylpropanoids (C6-C3) 0.262 Piperidine alkaloids 0.240 Organoheterocyclic compounds 0.996 Benzodioxoles 0.992 Benzodioxoles 0.992 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 300.160 646 10.760 731130993628417535 731117874906557158 7899 +1 C14H10O3 [M + H]+ C14H11O3+ Shikimates and Phenylpropanoids 0.964 Lignans 0.331 Minor lignans 0.122 Organoheterocyclic compounds 0.988 Benzodioxoles 0.986 Benzodioxoles 0.986 Organic compounds; Organoheterocyclic compounds; Aldehydes; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 227.071 646 10.760 731130997428457022 731117874944305898 7900 +1 C36H42N2O6 [M + H]+ C36H43N2O6+ Alkaloids 0.838 Tyrosine alkaloids 0.314 Piperidine alkaloids 0.246 Organoheterocyclic compounds 0.959 Benzodioxoles 0.799 Benzodioxoles 0.799 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 599.313 646 10.761 731131028457918192 731117874986248942 7901 +1 C40H36O12 [M + H]+ C40H37O12+ Shikimates and Phenylpropanoids 0.999 Lignans 1.000 Arylnaphthalene and aryltetralin lignans 0.955 Lignans, neolignans and related compounds 0.996 Lignan lactones 0.895 Podophyllotoxins 0.503 Podophyllotoxins 0.503 Organic compounds; Organoheterocyclic compounds; Podophyllotoxins; Tetralins; Lactones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Benzodioxoles; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Dialkyl ethers; Carboxylic acid esters; Gamma butyrolactones; Lignans, neolignans and related compounds; Lignan lactones; Naphthofurans; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Aryltetralin lignans; Furanoid lignans; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Furanonaphthodioxoles; Chemical entities 709.228 646 10.761 731131053636325336 731117875023997682 7902 +1 C20H20O5 [M + H]+ C20H21O5+ Shikimates and Phenylpropanoids 0.997 Lignans 0.959 Dibenzylbutane lignans 0.260 Lignans, neolignans and related compounds 0.666 Furanoid lignans 0.560 Furanoid lignans 0.560 Organic compounds; Organoheterocyclic compounds; Phenols; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Furanoid lignans; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 341.139 646 10.762 731131008694357688 731117875065940726 7903 +1 C32H34N2O6 [M + H]+ C32H35N2O6+ Alkaloids 0.403 Tyrosine alkaloids 0.056 Piperidine alkaloids 0.071 Organic acids and derivatives 0.991 Carboxylic acids and derivatives 0.973 Amino acids, peptides, and analogues 0.558 Amino acids and derivatives 0.561 Amino acids and derivatives 0.561 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Benzopyrans; Alkyl aryl ethers; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; 1-benzopyrans; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 543.250 646 10.762 731131320683468464 731117875107883770 7904 +1 C28H30N2O4 [M + H]+ C28H31N2O4+ Alkaloids 0.572 Tyrosine alkaloids 0.284 Isoquinoline alkaloids 0.117 Organic acids and derivatives 0.904 Carboxylic acids and derivatives 0.872 Amino acids, peptides, and analogues 0.695 Amino acids and derivatives 0.693 Alpha amino acids and derivatives 0.557 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 459.228 646 10.768 731131056064827375 731117875145632510 7905 +2 C36H41NO5 [M + Na]+ C36H41NNaO5+ Alkaloids 0.455 Anthranilic acid alkaloids 0.338 Quinoline alkaloids 0.112 Organoheterocyclic compounds 0.843 Quinolines and derivatives 0.575 Phenylquinolines 0.673 Phenylquinolines 0.673 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Ketones; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dihydropyridines; Enamines; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Quinolines and derivatives; Carbonyl compounds; Hydropyridines; Benzene and substituted derivatives; Phenol ethers; Phenylquinolines; Benzenoids; Cyclic ketones; Vinylogous amides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Cyclohexenones; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 590.287 646 10.768 731131057310535676 731117875183381250 7906 +1 C26H25NO6 [M + H]+ C26H26NO6+ Shikimates and Phenylpropanoids 0.391 Flavonoids 0.229 Chalcones 0.127 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbonyl compounds 0.933 Ketones 0.754 Alkyl-phenylketones 0.589 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Lactams; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl ketones; Aryl alkyl ketones; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Phenylketones; Alkyl-phenylketones; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 448.176 646 10.771 731131080752500899 731117875263073034 7908 +1 C29H38N2O6 [M + H]+ C29H39N2O6+ Alkaloids 0.741 Tyrosine alkaloids 0.199 Isoquinoline alkaloids 0.034 Organoheterocyclic compounds 0.969 Pyrrolidines 0.784 Phenylpyrrolidines 0.743 Phenylpyrrolidines 0.743 Organic compounds; Organoheterocyclic compounds; Pyrroles; Alkyl aryl ethers; Anisoles; Lactams; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenylpyrrolidines; Phenol ethers; Benzenoids; Pyrrolidine-2-ones; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 511.281 646 10.772 731131022489423577 731117875300821774 7909 +1 C27H31NO6 [M + H]+ C27H32NO6+ Shikimates and Phenylpropanoids 0.635 Tyrosine alkaloids 0.091 Isoquinoline alkaloids 0.008 Organoheterocyclic compounds 0.963 Pyrrolidines 0.632 Phenylpyrrolidines 0.700 Phenylpyrrolidines 0.700 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Lactams; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Pyrrolidones; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenylpyrrolidines; Phenol ethers; Benzenoids; Pyrrolidine-2-ones; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 466.223 646 10.774 731131005099839134 731117875338570514 7910 +1 C29H37N5O6 [M + Na]+ C29H37N5NaO6+ Amino acids and Peptides 0.678 Oligopeptides 0.451 Cyclic peptides 0.102 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.992 Amino acids, peptides, and analogues 0.932 Amino acids and derivatives 0.925 Alpha amino acids and derivatives 0.795 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 574.264 647 10.782 731131159693496984 731117875376319254 7911 +1 C27H31NO6 [M + Na]+ C27H31NNaO6+ Alkaloids 0.182 Tyrosine alkaloids 0.068 Isoquinoline alkaloids 0.056 Benzenoids 0.995 Benzene and substituted derivatives 0.952 Methoxybenzenes 0.909 Dimethoxybenzenes 0.669 Dimethoxybenzenes 0.669 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dihydropyridines; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Hydropyridines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cyclic ketones; Vinylogous amides; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 488.205 647 10.783 731131035479183144 731117875414067994 7912 +1 C21H27NO4 [M - H2O + H]+ C21H26NO3+ Alkaloids 0.998 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 340.191 647 10.785 731131006865641136 731117875527314214 7915 +1 C26H37NO8 [M + H]+ C26H38NO8+ Amino acids and Peptides 0.321 Macrolides 0.456 Terpenoid tetrahydroisoquinoline alkaloids 0.072 Benzenoids 0.866 Phenol ethers 0.507 Anisoles 0.565 Anisoles 0.565 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 492.260 647 10.785 731131053149786039 731117875489565474 7914 +1 C20H18O6 [M - H2O + H]+ C20H17O5+ Shikimates and Phenylpropanoids 0.998 Lignans 0.999 Furofuranoid lignans 0.962 Lignans, neolignans and related compounds 0.959 Furanoid lignans 0.984 Tetrahydrofuran lignans 0.532 9,9'-epoxylignans 0.506 Dibenzylbutyrolactone lignans 0.521 Organic compounds; Organoheterocyclic compounds; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutyrolactone lignans; Acetals; Furofurans; Furofuran lignans; Benzenoids; Tetrahydrofurans; 9,9'-epoxylignans; Furanoid lignans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 337.108 647 10.786 731131021138857678 731117875602811694 7917 +1 C24H30O7 [M + H]+ C24H31O7+ Shikimates and Phenylpropanoids 0.701 Lignans 0.150 Dibenzylbutane lignans 0.057 Benzenoids 1.000 Benzene and substituted derivatives 0.999 Benzoic acids and derivatives 0.976 Hydroxybenzoic acid derivatives 0.949 Gallic acid and derivatives 0.995 Organic compounds; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hydroxybenzoic acid derivatives; Gallic acid and derivatives; Benzoic acid esters; Benzene and substituted derivatives; Phenol ethers; Methoxybenzoic acids and derivatives; P-methoxybenzoic acids and derivatives; M-methoxybenzoic acids and derivatives; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 431.207 647 10.787 731131055955775459 731117875644754738 7918 +1 C30H40N2O7 [M + H]+ C30H41N2O7+ Alkaloids 0.749 Tyrosine alkaloids 0.305 Isoquinoline alkaloids 0.091 Benzenoids 0.995 Benzene and substituted derivatives 0.896 Methoxybenzenes 0.831 Dimethoxybenzenes 0.863 Dimethoxybenzenes 0.863 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 541.292 647 10.787 731131044035563381 731117875682503478 7919 +1 C24H30O8 [M + Na]+ C24H30NaO8+ Shikimates and Phenylpropanoids 0.938 Lignans 0.978 Dibenzocyclooctadienes lignans 0.452 Lignans, neolignans and related compounds 0.697 Lignans, neolignans and related compounds 0.697 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Lignans, neolignans and related compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 469.184 647 10.787 731131126784987638 731117875724446522 7920 +1 C33H36N2O7 [M + H]+ C33H37N2O7+ Shikimates and Phenylpropanoids 0.668 Coumarins 0.209 Simple coumarins 0.123 Organic acids and derivatives 0.954 Carboxylic acids and derivatives 0.867 Amino acids, peptides, and analogues 0.609 Amino acids and derivatives 0.610 Amino acids and derivatives 0.610 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrans; Benzopyrans; Alkyl aryl ethers; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Pyranones and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; 1-benzopyrans; Aralkylamines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 573.261 647 10.788 731131271601722692 731117875762195262 7921 +1 C20H14O4 [M + H]+ C20H15O4+ Shikimates and Phenylpropanoids 0.995 Coumarins 0.444 Furocoumarins 0.612 Lignans, neolignans and related compounds 0.568 Lignans, neolignans and related compounds 0.568 Organic compounds; Organoheterocyclic compounds; Furans; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Benzodioxoles; Benzofurans; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Phenol ethers; Benzenoids; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 319.097 647 10.788 731131062054293522 731117875837692742 7923 +1 C22H26O6 [M + H]+ C22H27O6+ Shikimates and Phenylpropanoids 0.994 Lignans 0.986 Furanoid lignans 0.752 Lignans, neolignans and related compounds 0.654 Furanoid lignans 0.506 Furanoid lignans 0.506 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Acetals; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 387.181 647 10.788 731131082455388345 731117875879635786 7924 +1 C20H27NO2 [M + H]+ C20H28NO2+ Alkaloids 0.895 Lysine alkaloids 0.924 Piperidine alkaloids 0.819 Benzenoids 0.998 Phenols 0.958 1-hydroxy-2-unsubstituted benzenoids 0.959 1-hydroxy-2-unsubstituted benzenoids 0.959 Organic compounds; Organoheterocyclic compounds; Phenols; Piperidines; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 314.212 647 10.791 731131033272979221 731117875959327570 7926 +1 C22H24O7 [M + H]+ C22H25O7+ Shikimates and Phenylpropanoids 0.997 Lignans 0.999 Furanoid lignans 0.611 Lignans, neolignans and related compounds 0.890 Furanoid lignans 0.847 Furofuran lignans 0.556 Furofuran lignans 0.556 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Acetals; Furofurans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 401.161 647 10.791 731131142190666279 731117875917384526 7925 +1 C18H18O3 [M + H]+ C18H19O3+ Terpenoids 0.392 Diterpenoids 0.647 Naphthoquinones 0.557 Lipids and lipid-like molecules 0.238 Prenol lipids 0.356 Diterpenoids 0.544 Tanshinones, isotanshinones, and derivatives 0.864 Tanshinones, isotanshinones, and derivatives 0.864 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Phenanthrenes and derivatives; Furans; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Diterpenoids; Naphthofurans; Carbonyl compounds; Phenol ethers; Benzenoids; Tanshinones, isotanshinones, and derivatives; Aryl ketones; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 283.133 647 10.791 731131077883596941 731117875997076310 7927 +1 C27H22N2O7 [M + H]+ C27H23N2O7+ Shikimates and Phenylpropanoids 0.464 Coumarins 0.232 Simple coumarins 0.276 Organoheterocyclic compounds 0.980 Benzodioxoles 0.673 Benzodioxoles 0.673 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 487.150 647 10.791 731131151451689540 731117876034825050 7928 +1 C13H14O3 [M + H]+ C13H15O3+ Shikimates and Phenylpropanoids 0.917 Coumarins 0.922 Simple coumarins 0.769 Phenylpropanoids and polyketides 0.858 Coumarins and derivatives 0.830 Coumarins and derivatives 0.830 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Benzopyrans; Alkyl aryl ethers; Coumarins and derivatives; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Pyranones and derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 219.102 648 10.792 731131036146077502 731117876072573790 7929 +1 C27H22N2O7 [M - H2O + Na]+ C27H20N2NaO6+ Shikimates and Phenylpropanoids 0.739 Coumarins 0.663 Simple coumarins 0.576 Phenylpropanoids and polyketides 0.639 Coumarins and derivatives 0.649 Coumarins and derivatives 0.649 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Coumarins and derivatives; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Pyranones and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; N-arylamides; 1-benzopyrans; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 491.121 648 10.792 731131040462016340 731117876110322530 7930 +1 C32H34N2O6 [M + Na]+ C32H34N2NaO6+ Alkaloids 0.312 Flavonoids 0.153 Isoquinoline alkaloids 0.109 Benzenoids 0.994 Phenol ethers 0.700 Anisoles 0.515 Anisoles 0.515 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Methoxybenzenes; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 565.232 648 10.793 731131085198463172 731117876148071270 7931 +1 C21H26O6 [M + H]+ C21H27O6+ Shikimates and Phenylpropanoids 0.756 Lignans 0.667 Furanoid lignans 0.236 Benzenoids 0.971 Phenol ethers 0.921 Anisoles 0.921 Anisoles 0.921 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cyclic ketones; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Phenoxy compounds; Chemical entities 375.181 648 10.794 731131259173999841 731117876231957358 7933 +1 C20H16O6 [M + H]+ C20H17O6+ Shikimates and Phenylpropanoids 0.996 Lignans 0.962 Furofuranoid lignans 0.308 Lignans, neolignans and related compounds 0.682 Lignans, neolignans and related compounds 0.682 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 353.102 648 10.794 731131331353777994 731117876269706098 7934 +1 C20H20O4 [M + H]+ C20H21O4+ Shikimates and Phenylpropanoids 0.999 Lignans 0.131 Diarylether type diarylheptanoids 0.068 Organoheterocyclic compounds 0.985 Benzofurans 0.555 Phenylbenzofurans 0.601 2-phenylbenzofurans 0.704 2-phenylbenzofurans 0.704 Organic compounds; Organoheterocyclic compounds; Furans; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Benzofurans; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Phenylbenzofurans; 2-phenylbenzofurans; 2-arylbenzofuran flavonoids; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 325.144 648 10.795 731131046208212864 731117876307454838 7935 +1 C29H32N2O5 [M + H]+ C29H33N2O5+ Amino acids and Peptides 0.835 Phenylpropanoids (C6-C3) 0.626 Cinnamic acid amides 0.351 Phenylpropanoids and polyketides 0.993 Cinnamic acids and derivatives 0.991 Cinnamic acids and derivatives 0.991 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 489.239 648 10.795 731131337070614391 731117876349397882 7936 +1 C13H22N3O5 [M + H]+ C13H23N3O5+ Amino acids and Peptides 0.741 Small peptides 0.288 Dipeptides 0.152 Organic acids and derivatives 0.983 Carboxylic acids and derivatives 0.924 Carboxylic acid derivatives 0.889 Carboxylic acid amides 0.705 Secondary carboxylic acid amides 0.531 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 301.163 648 10.795 731131068526104616 731117876387146622 7937 +1 C18H22O3 [M + H]+ C18H23O3+ Shikimates and Phenylpropanoids 0.609 Aromatic polyketides 0.389 Simple aromatic polyketides 0.239 Benzenoids 0.997 Phenols 0.750 Methoxyphenols 0.626 Methoxyphenols 0.626 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 287.165 648 10.795 731131053346918348 731117876424895362 7938 +1 C18H18O4 [M + H]+ C18H19O4+ Shikimates and Phenylpropanoids 0.775 Naphthalenes 0.163 Naphthoquinones 0.132 Benzenoids 0.996 Phenol ethers 0.908 Anisoles 0.916 Anisoles 0.916 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 299.128 648 10.795 731131269613622573 731117876466838406 7939 +1 C22H27O6 [M + H]+ C22H28O6+ Shikimates and Phenylpropanoids 0.985 Lignans 0.904 Dibenzylbutane lignans 0.534 Lignans, neolignans and related compounds 0.687 Lignans, neolignans and related compounds 0.687 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Lignans, neolignans and related compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 388.188 648 10.795 731131280804025724 731117876508781450 7940 +2 C22H24NO2 [M + Na]+ C22H24NNaO2+ Alkaloids 0.855 Tyrosine alkaloids 0.365 Isoquinoline alkaloids 0.190 Benzenoids 0.999 Benzene and substituted derivatives 0.941 Methoxybenzenes 0.891 Dimethoxybenzenes 0.758 Dimethoxybenzenes 0.758 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Cyclic ketones; Aralkylamines; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 357.170 648 10.797 731131064893837342 731117876546530190 7941 +1 C23H30O7 [M + H]+ C23H31O7+ Shikimates and Phenylpropanoids 0.999 Lignans 0.999 Furanoid lignans 0.959 Lignans, neolignans and related compounds 0.930 Furanoid lignans 0.945 Tetrahydrofuran lignans 0.846 7,7'-epoxylignans 0.917 7,7'-epoxylignans 0.917 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 419.207 648 10.797 731131283136058768 731117876588473234 7942 +1 C29H30N2O5 [M + Na]+ C29H30N2NaO5+ Alkaloids 0.340 Tyrosine alkaloids 0.225 Isoquinoline alkaloids 0.080 Benzenoids 0.999 Phenol ethers 0.836 Anisoles 0.633 Anisoles 0.633 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 509.205 648 10.797 731131298789201456 731117876626221974 7943 +1 C29H30N2O5 [M + H]+ C29H31N2O5+ Shikimates and Phenylpropanoids 0.591 Coumarins 0.113 Cinnamic acid amides 0.030 Benzenoids 0.998 Phenol ethers 0.860 Anisoles 0.811 Anisoles 0.811 Organic compounds; Organoheterocyclic compounds; Furans; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 487.223 648 10.797 731131075706753143 731117876663970714 7944 +1 C25H37NO7 [M + H]+ C25H38NO7+ Polyketides 0.907 Linear polyketides 0.982 Open-chain polyketides 0.955 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.953 Alkyl aryl ethers 0.749 Alkyl aryl ethers 0.749 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Alcohols and polyols; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dialkyl ethers; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 464.265 648 10.797 731131072053514313 731117876701719454 7945 +1 C23H28O6 [M + H]+ C23H29O6+ Shikimates and Phenylpropanoids 0.999 Lignans 0.999 Furanoid lignans 0.958 Lignans, neolignans and related compounds 0.927 Furanoid lignans 0.888 Tetrahydrofuran lignans 0.686 7,7'-epoxylignans 0.813 7,7'-epoxylignans 0.813 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Acetals; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 401.197 648 10.798 731131073794150484 731117876739468194 7946 +1 C9H17NO2 [M + K]+ C9H17KNO2+ Amino acids and Peptides 0.964 Small peptides 0.934 Aminoacids 0.895 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.992 Amino acids, peptides, and analogues 0.908 Amino acids and derivatives 0.908 Amino acids and derivatives 0.908 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monoalkylamines; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Amines; Primary amines; Methyl esters; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 210.089 648 10.798 731131153972466265 731117876785605542 7947 +1 C24H35NO6 [M + H]+ C24H36NO6+ Alkaloids 0.878 Pseudoalkaloids (transamidation) 0.382 Capsaicins and Capsaicinoids 0.104 Benzenoids 0.994 Phenol ethers 0.989 Anisoles 0.975 Anisoles 0.975 Organic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Fatty Acyls; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 434.255 648 10.799 731131076084240514 731117876831742890 7948 +1 C16H39NO3Si2 [M + H]+ C16H40NO3Si2+ Fatty acids 0.465 Monoterpenoids 0.297 Open-chain polyketides 0.466 Organic salts 0.649 Organic metal salts 0.694 Organic metalloid salts 0.694 Organic metalloid salts 0.694 Organic compounds; Organonitrogen compounds; Organooxygen compounds; Organometallic compounds; Organometalloid compounds; Amines; Organic salts; Organic metalloid salts; Organic metal salts; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 350.254 648 10.802 731131071327899711 731117876924017586 7950 +1 C18H25NO3 [M + H]+ C18H26NO3+ Alkaloids 0.702 Lysine alkaloids 0.263 Piperidine alkaloids 0.665 Organoheterocyclic compounds 0.992 Benzodioxoles 0.995 Benzodioxoles 0.995 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 304.191 648 10.802 731131284352406967 731117876877880238 7949 +1 C26H31NO5 [M + H]+ C26H32NO5+ Alkaloids 0.708 Ornithine alkaloids 0.285 Pyrrolidine alkaloids 0.108 Benzenoids 0.984 Phenol ethers 0.953 Anisoles 0.944 Anisoles 0.944 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 438.228 648 10.803 731131159060157051 731117876970154934 7951 +1 C22H28O6 [M + H]+ C22H29O6+ Shikimates and Phenylpropanoids 0.999 Lignans 0.999 Furanoid lignans 0.953 Lignans, neolignans and related compounds 0.902 Furanoid lignans 0.899 Tetrahydrofuran lignans 0.758 7,7'-epoxylignans 0.832 7,7'-epoxylignans 0.832 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 389.197 648 10.805 731131089413738714 731117877049846718 7953 +1 C23H30O8 [M + H]+ C23H31O8+ Shikimates and Phenylpropanoids 0.575 Lignans 0.703 Dibenzylbutane lignans 0.168 Benzenoids 0.956 Phenol ethers 0.829 Anisoles 0.828 Anisoles 0.828 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 435.202 648 10.807 731131130798936577 731117877091789762 7954 +1 C21H27NO4 [M + Na]+ C21H27NNaO4+ Alkaloids 0.945 Lysine alkaloids 0.933 Piperidine alkaloids 0.934 Organoheterocyclic compounds 0.999 Benzodioxoles 0.984 Benzodioxoles 0.984 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 380.184 648 10.807 731131094295908614 731117877129538502 7955 +2 C18H25NO3 [M + Na]+ C18H25NNaO3+ Alkaloids 0.999 Tyrosine alkaloids 0.988 Isoquinoline alkaloids 0.164 Benzenoids 0.994 Phenol ethers 0.963 Anisoles 0.969 Anisoles 0.969 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tertiary amines; Cyclic ketones; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 326.173 648 10.808 731131078193975450 731117877163092938 7956 +1 C14H14O3 [M + H]+ C14H15O3+ Shikimates and Phenylpropanoids 0.857 Styrylpyrones 0.742 Kavalactones and derivatives 0.745 Organoheterocyclic compounds 0.992 Benzodioxoles 0.979 Benzodioxoles 0.979 Organic compounds; Organoheterocyclic compounds; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 231.102 649 10.809 731131082237284526 731117877200841678 7957 +1 C18H23NO3S [M + H]+ C18H24NO3S+ Alkaloids 0.993 Lysine alkaloids 0.991 Piperidine alkaloids 0.982 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 334.148 649 10.809 731131341772429219 731117877242784722 7958 +1 C20H32N2O3 [M + H]+ C20H33N2O3+ Alkaloids 0.336 Lysine alkaloids 0.153 Piperidine alkaloids 0.243 Lipids and lipid-like molecules 0.783 Fatty Acyls 0.799 Fatty amides 0.829 N-acyl amines 0.818 N-acyl amines 0.818 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 349.249 649 10.810 731131091661885680 731117877322476506 7960 +1 C28H33NO7 [M + H]+ C28H34NO7+ Shikimates and Phenylpropanoids 0.909 Tyrosine alkaloids 0.493 Isoquinoline alkaloids 0.179 Benzenoids 0.998 Benzene and substituted derivatives 0.957 Methoxybenzenes 0.967 Dimethoxybenzenes 0.923 Dimethoxybenzenes 0.923 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 496.234 649 10.810 731131161769677495 731117877360225246 7961 +1 C35H40N2O7 [M + H]+ C35H41N2O7+ Amino acids and Peptides 0.653 Flavonoids 0.106 Chalcones 0.022 Organic acids and derivatives 0.985 Carboxylic acids and derivatives 0.947 Amino acids, peptides, and analogues 0.666 Amino acids and derivatives 0.661 Amino acids and derivatives 0.661 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tertiary amines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 601.292 649 10.813 731131106773963129 731117877402168290 7962 +1 C21H22O4 [M + H]+ C21H23O4+ Shikimates and Phenylpropanoids 0.999 Lignans 0.590 Neolignans 0.056 Lignans, neolignans and related compounds 0.686 Lignans, neolignans and related compounds 0.686 Organic compounds; Organoheterocyclic compounds; Furans; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Benzofurans; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Phenylbenzofurans; 2-phenylbenzofurans; 2-arylbenzofuran flavonoids; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 339.159 649 10.814 731131183936574289 731117877439917030 7963 +1 C36H46N2O6 [M + H]+ C36H47N2O6+ Alkaloids 0.917 Lysine alkaloids 0.248 Piperidine alkaloids 0.352 Organic acids and derivatives 0.991 Carboxylic acids and derivatives 0.978 Amino acids, peptides, and analogues 0.534 Amino acids and derivatives 0.533 Amino acids and derivatives 0.533 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 603.344 649 10.817 731131088604238031 731117877527997422 7965 +1 C21H27NO4 [M + H]+ C21H28NO4+ Alkaloids 0.998 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 358.202 649 10.817 731131096653107473 731117877486054378 7964 +1 C15H20N3O [M + H]+ C15H21N3O+ Alkaloids 0.833 Pseudoalkaloids (transamidation) 0.200 Pyridine alkaloids 0.127 Organoheterocyclic compounds 0.870 Azoles 0.576 Azoles 0.576 Organic compounds; Organoheterocyclic compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 259.167 649 10.817 731131285572949452 731117877569940466 7966 +1 C18H23NO3 [M + H]+ C18H24NO3+ Alkaloids 0.963 Lysine alkaloids 0.981 Piperidine alkaloids 0.982 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 302.176 649 10.817 731131103544349000 731117877607689206 7967 +1 C22H26O5 [M + H]+ C22H27O5+ Shikimates and Phenylpropanoids 0.993 Lignans 0.978 Furanoid lignans 0.656 Lignans, neolignans and related compounds 0.705 Furanoid lignans 0.618 Furanoid lignans 0.618 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 371.186 649 10.818 731131097194172700 731117877649632250 7968 +1 C28H33NO7 [M + Na]+ C28H33NNaO7+ Amino acids and Peptides 0.387 Cyclic polyketides 0.056 Cinnamic acid amides 0.028 Benzenoids 0.993 Benzene and substituted derivatives 0.841 Methoxybenzenes 0.799 Dimethoxybenzenes 0.582 Dimethoxybenzenes 0.582 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Lactams; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 518.216 649 10.819 731131101178761522 731117877687380990 7969 +1 C11H12O4 [M + H]+ C11H13O4+ Shikimates and Phenylpropanoids 0.336 Phenylpropanoids (C6-C3) 0.794 Cinnamic acids and derivatives 0.627 Benzenoids 0.951 Phenol ethers 0.874 Anisoles 0.869 Anisoles 0.869 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 209.081 649 10.820 731131102055371069 731117877729324034 7970 +1 C13H12O2 [M + H]+ C13H13O2+ Terpenoids 0.581 Styrylpyrones 0.323 Kavalactones and derivatives 0.325 Organoheterocyclic compounds 0.994 Benzodioxoles 0.901 Benzodioxoles 0.901 Organic compounds; Organoheterocyclic compounds; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 201.091 649 10.824 731131164273677013 731117877842570254 7973 +3 C24H25N7O3 [M + H]+ C24H26N7O3+ Amino acids and Peptides 0.492 Oligopeptides 0.149 Other indole diketopiperazine alkaloids 0.048 Organic acids and derivatives 0.938 Carboxylic acids and derivatives 0.838 Amino acids, peptides, and analogues 0.759 Amino acids and derivatives 0.752 Amino acids and derivatives 0.752 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 460.210 649 10.825 731131113912668573 731117877918067734 7975 +1 C27H26O6 [M + H]+ C27H27O6+ Shikimates and Phenylpropanoids 0.999 Lignans 0.792 Oligomeric stibenes 0.189 Benzenoids 1.000 Phenols 0.978 Benzenediols 0.970 Catechols 0.904 Catechols 0.904 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Catechols; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzenediols; Benzene and substituted derivatives; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 447.181 649 10.825 731131118211830212 731117877968399386 7976 +1 C14H10O3 [M + H]+ C14H11O3+ Shikimates and Phenylpropanoids 0.968 Lignans 0.474 Minor lignans 0.133 Organoheterocyclic compounds 0.987 Benzodioxoles 0.988 Benzodioxoles 0.988 Organic compounds; Organoheterocyclic compounds; Aldehydes; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 227.071 650 10.825 731131122250944987 731117878010342430 7977 +1 C18H21NO3 [M + H]+ C18H22NO3+ Alkaloids 0.186 Phenylpropanoids (C6-C3) 0.294 Piperidine alkaloids 0.181 Organoheterocyclic compounds 0.996 Benzodioxoles 0.992 Benzodioxoles 0.992 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 300.160 650 10.826 731131112914424207 731117878060674082 7978 +1 C25H32O9 [M + Na]+ C25H32NaO9+ Shikimates and Phenylpropanoids 0.977 Lignans 0.988 Dibenzocyclooctadienes lignans 0.936 Phenylpropanoids and polyketides 0.614 Tannins 0.543 Hydrolyzable tannins 0.550 Hydrolyzable tannins 0.550 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Tannins; Ethers; Phenylpropanoids and polyketides; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Dibenzocyclooctadiene lignans; Acetals; Hydrolyzable tannins; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 499.195 650 10.827 731135037939941161 731117878140365866 7980 +1 C25H32O9 [M + H3N + H]+ C25H36NO9+ Polyketides 0.306 Lignans 0.468 Dibenzylbutane lignans 0.037 Benzenoids 0.925 Phenols 0.552 Methoxyphenols 0.627 Methoxyphenols 0.627 Organic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 494.239 650 10.829 731131160398140067 731117878182308910 7981 +1 C33H40N2O10 [M + Na]+ C33H40N2NaO10+ Amino acids and Peptides 0.342 Macrolides 0.197 Antimycins 0.050 Organic acids and derivatives 0.993 Carboxylic acids and derivatives 0.984 Amino acids, peptides, and analogues 0.659 Amino acids and derivatives 0.657 Alpha amino acids and derivatives 0.596 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Benzamides; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 647.259 650 10.829 731131114973827502 731117878220057650 7982 +1 C23H28O7 [M + H]+ C23H29O7+ Shikimates and Phenylpropanoids 0.992 Lignans 0.993 Furanoid lignans 0.759 Lignans, neolignans and related compounds 0.728 Lignans, neolignans and related compounds 0.728 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 417.192 650 10.830 731131150990316082 731117878257806390 7983 +1 C33H40N2O10 [M + H]+ C33H41N2O10+ Polyketides 0.492 Macrolides 0.234 Depsides and depsidones 0.175 Benzenoids 0.955 Phenol ethers 0.540 Anisoles 0.550 Anisoles 0.550 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methyl esters; Aryl ketones; Vinylogous acids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 625.277 650 10.830 731131136452858396 731117878299749434 7984 +1 C37H44N2O7 [M + H]+ C37H45N2O7+ Alkaloids 0.646 Tyrosine alkaloids 0.770 Isoquinoline alkaloids 0.358 Organic acids and derivatives 0.820 Carboxylic acids and derivatives 0.792 Amino acids, peptides, and analogues 0.571 Amino acids and derivatives 0.569 Amino acids and derivatives 0.569 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Alcohols and polyols; Phenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 629.323 650 10.830 731131156891701871 731117878341692478 7985 +1 C15H22O [M - H2O + H]+ C15H21+ Terpenoids 0.990 Sesquiterpenoids 0.857 Humulane sesquiterpenoids 0.142 Lipids and lipid-like molecules 0.735 Prenol lipids 0.768 Prenol lipids 0.768 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organooxygen compounds; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 201.164 650 10.831 731131122917839344 731117878387829826 7986 +1 C27H39NO9 [M + H]+ C27H40NO9+ Alkaloids 0.288 Tyrosine alkaloids 0.713 Terpenoid tetrahydroisoquinoline alkaloids 0.554 Lipids and lipid-like molecules 0.636 Prenol lipids 0.584 Monoterpenoids 0.530 Iridoids and derivatives 0.685 Iridoids and derivatives 0.685 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Monoterpenoids; Iridoids and derivatives; Acetals; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 522.271 650 10.832 731131171194278674 731117878425578566 7987 +1 C15H22O [M + H]+ C15H23O+ Terpenoids 0.990 Sesquiterpenoids 0.895 Humulane sesquiterpenoids 0.159 Lipids and lipid-like molecules 0.717 Prenol lipids 0.781 Prenol lipids 0.781 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organooxygen compounds; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 219.175 650 10.833 731131171932476199 731117878475910218 7988 +1 C20H22O5 [M + H]+ C20H23O5+ Shikimates and Phenylpropanoids 0.840 Lignans 0.218 Depsides and depsidones 0.195 Benzenoids 0.986 Phenol ethers 0.905 Anisoles 0.903 Anisoles 0.903 Organic compounds; Organoheterocyclic compounds; Lactones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 343.154 650 10.833 731131169571083014 731117878517853262 7989 +1 C13H23NO [M + H]+ C13H24NO+ Fatty acids 0.999 Fatty amides 0.997 N-acyl amines 0.956 Lipids and lipid-like molecules 0.927 Fatty Acyls 0.930 Fatty amides 0.925 N-acyl amines 0.906 N-acyl amines 0.906 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 210.186 650 10.835 731131151170671169 731117878559796306 7990 +1 C21H26O5 [M - H2O + H]+ C21H25O4+ Shikimates and Phenylpropanoids 0.997 Lignans 0.989 Furanoid lignans 0.880 Lignans, neolignans and related compounds 0.872 Furanoid lignans 0.811 Tetrahydrofuran lignans 0.500 7,7'-epoxylignans 0.602 7,7'-epoxylignans 0.602 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 341.175 650 10.837 731131162625315522 731117878597545046 7991 +1 C19H23NO4 [M + Na]+ C19H23NNaO4+ Alkaloids 0.709 Pseudoalkaloids (transamidation) 0.061 Cytochalasan alkaloids 0.031 Benzenoids 0.897 Benzenoids 0.897 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 352.153 650 10.837 731131153875997262 731117878635293786 7992 +1 C19H23NO4 [M + H]+ C19H24NO4+ Amino acids and Peptides 0.254 Tyrosine alkaloids 0.163 Piperidine alkaloids 0.077 Organoheterocyclic compounds 0.710 Benzodioxoles 0.560 Benzodioxoles 0.560 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 330.171 650 10.840 731131165850735334 731117878714985570 7994 +1 C18H25NO2 [M + H]+ C18H26NO2+ Fatty acids 0.751 Fatty amides 0.745 N-acyl amines 0.694 Lipids and lipid-like molecules 0.913 Fatty Acyls 0.872 Fatty amides 0.896 N-acyl amines 0.838 N-acyl amines 0.838 Organic compounds; Lipids and lipid-like molecules; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 288.196 651 10.842 731131163858440910 731117878794677354 7996 +1 C18H25NO2 [M + Na]+ C18H25NNaO2+ Alkaloids 0.461 Pseudoalkaloids (transamidation) 0.301 Phenylalanine-derived alkaloids 0.241 Benzenoids 0.799 Benzene and substituted derivatives 0.556 Benzene and substituted derivatives 0.556 Organic compounds; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 310.179 651 10.842 731131172934914862 731117878832426094 7997 +1 C31H36N2O7 [M + Na]+ C31H36N2NaO7+ Alkaloids 0.417 Tyrosine alkaloids 0.322 Isoquinoline alkaloids 0.061 Benzenoids 0.996 Phenol ethers 0.852 Anisoles 0.712 Anisoles 0.712 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 571.242 651 10.842 731131232456283143 731117878874369138 7998 +1 C29H30O7 [M + H]+ C29H31O7+ Shikimates and Phenylpropanoids 0.996 Stilbenoids 0.891 Oligomeric stibenes 0.527 Lignans, neolignans and related compounds 0.512 Lignans, neolignans and related compounds 0.512 Organic compounds; Alkyl aryl ethers; Phenols; Catechols; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzenediols; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 491.207 651 10.843 731131189900874622 731117878912117878 7999 +1 C17H31NO2 [M + H]+ C17H32NO2+ Fatty acids 0.899 Fatty Acids and Conjugates 0.308 N-acyl ethanolamines (endocannabinoids) 0.165 Lipids and lipid-like molecules 0.776 Fatty Acyls 0.651 Fatty Acyls 0.651 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 282.243 651 10.844 731131190303527818 731117878949866618 8000 +1 C23H28O7 [M + H3N + H]+ C23H32NO7+ Shikimates and Phenylpropanoids 0.997 Lignans 0.998 Furanoid lignans 0.606 Lignans, neolignans and related compounds 0.936 Furanoid lignans 0.785 Furanoid lignans 0.785 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Acetals; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 434.218 651 10.844 731131374773213405 731117879025364098 8002 +1 C23H28O7 [M + Na]+ C23H28NaO7+ Shikimates and Phenylpropanoids 0.993 Lignans 0.965 Furofuranoid lignans 0.240 Lignans, neolignans and related compounds 0.739 Lignans, neolignans and related compounds 0.739 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Lignans, neolignans and related compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 439.173 651 10.844 731131217943991214 731117879067307142 8003 +1 C13H16O4 [M + H]+ C13H17O4+ Polyketides 0.807 Phloroglucinols 0.788 Acyl phloroglucinols 0.628 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbonyl compounds 0.940 Ketones 0.897 Alkyl-phenylketones 0.805 Organic compounds; Ketones; Acetophenones; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Benzoyl derivatives; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl ketones; Aryl alkyl ketones; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Phenylketones; Alkyl-phenylketones; Organic oxygen compounds; Phenoxy compounds; Chemical entities 237.112 651 10.844 731131291881182716 731117879105055882 8004 +1 C23H28O7 [M - H2O + H]+ C23H27O6+ Shikimates and Phenylpropanoids 0.808 Lignans 0.924 Azaphilones 0.210 Lignans, neolignans and related compounds 0.698 Lignans, neolignans and related compounds 0.698 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Acetals; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 399.181 651 10.846 731131236457649204 731117879142804622 8005 +1 C22H22O5 [M + H]+ C22H23O5+ Shikimates and Phenylpropanoids 1.000 Lignans 0.759 Diarylether type diarylheptanoids 0.093 Lignans, neolignans and related compounds 0.812 Lignans, neolignans and related compounds 0.812 Organic compounds; Organoheterocyclic compounds; Furans; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Benzodioxoles; Benzofurans; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 2-arylbenzofuran flavonoids; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 367.154 651 10.847 731131423125150149 731117879218302098 8006 +1 C14H15NO2 [M + H]+ C14H16NO2+ Alkaloids 0.920 Ornithine alkaloids 0.288 Tropane alkaloids 0.175 Benzenoids 0.971 Phenol ethers 0.554 Phenol ethers 0.554 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Pyrrolidines; Ethers; Organonitrogen compounds; Organooxygen compounds; Phenol ethers; Benzenoids; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 230.118 651 10.849 731131237090989119 731117879260245142 8008 +1 C15H24O2 [M + H]+ C15H25O2+ Terpenoids 0.991 Sesquiterpenoids 0.898 Caryophyllane sesquiterpenoids 0.077 Lipids and lipid-like molecules 0.724 Prenol lipids 0.673 Sesquiterpenoids 0.521 Sesquiterpenoids 0.521 Organic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 237.185 651 10.850 731131165326447328 731117879297993882 8009 +1 C27H29NO6 [M + H]+ C27H30NO6+ Shikimates and Phenylpropanoids 0.918 Coumarins 0.311 Simple coumarins 0.263 Organoheterocyclic compounds 0.982 Benzopyrans 0.887 1-benzopyrans 0.893 Chromones 0.594 Chromones 0.594 Organic compounds; Organoheterocyclic compounds; Pyrans; Ketones; Benzopyrans; Alkyl aryl ethers; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Pyranones and derivatives; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; 1-benzopyrans; Aryl ketones; Aralkylamines; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 464.207 651 10.851 731131253243253941 731117879339936926 8010 +1 C23H35NO2 [M + H]+ C23H36NO2+ Fatty acids 0.937 Fatty amides 0.945 N-acyl amines 0.967 Lipids and lipid-like molecules 0.898 Fatty Acyls 0.843 Fatty amides 0.886 N-acyl amines 0.866 N-acyl amines 0.866 Organic compounds; Lipids and lipid-like molecules; Phenols; Catechols; Catecholamines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Benzenediols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; N-acyldopamines; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 358.275 651 10.853 731131168199545585 731117879415434406 8012 +1 C31H36N2O7 [M + H]+ C31H37N2O7+ Shikimates and Phenylpropanoids 0.661 Flavonoids 0.169 Isoquinoline alkaloids 0.086 Organoheterocyclic compounds 0.963 Benzodioxoles 0.813 Benzodioxoles 0.813 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 549.260 651 10.853 731131307928589894 731117879457377450 8013 +1 C34H36N2O9 [M + H]+ C34H37N2O9+ Alkaloids 0.911 Tyrosine alkaloids 0.782 Isoquinoline alkaloids 0.237 Benzenoids 0.998 Phenol ethers 0.957 Anisoles 0.944 Anisoles 0.944 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 617.248 651 10.856 731131310021547601 731117879495126190 8014 +1 C18H35NO2 [M + H]+ C18H36NO2+ Fatty acids 0.999 Spingolipids 1.000 Sphingoid bases 1.000 Organic nitrogen compounds 1.000 Organonitrogen compounds 1.000 Amines 0.992 Alkanolamines 0.966 1,2-aminoalcohols 0.979 Organic compounds; Alcohols and polyols; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Monoalkylamines; Secondary alcohols; 1,2-aminoalcohols; Amines; Primary amines; Alkanolamines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 298.275 651 10.857 731131168979686140 731117879570623670 8016 +1 C18H33NO [M + H]+ C18H34NO+ Fatty acids 0.995 Spingolipids 0.811 Sphingoid bases 0.939 Organic oxygen compounds 0.999 Organooxygen compounds 0.988 Alcohols and polyols 0.889 Secondary alcohols 0.705 Secondary alcohols 0.705 Organic compounds; Alcohols and polyols; Organonitrogen compounds; Organooxygen compounds; Secondary alcohols; Amines; Alkanolamines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 280.264 651 10.857 731131310491309660 731117879532874930 8015 +1 C18H30N2O2 [M + H]+ C18H31N2O2+ Amino acids and Peptides 0.211 Small peptides 0.163 Tripeptides 0.038 Organic acids and derivatives 0.976 Carboxylic acids and derivatives 0.966 Amino acids, peptides, and analogues 0.718 Amino acids and derivatives 0.716 Alpha amino acid amides 0.574 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Dialkyl ethers; Secondary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; Amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 307.239 652 10.859 731131173484368694 731117879612566714 8017 +1 C18H30N2O2 [M + Na]+ C18H30N2NaO2+ Amino acids and Peptides 0.697 Small peptides 0.510 Dipeptides 0.205 Organic acids and derivatives 0.983 Carboxylic acids and derivatives 0.966 Amino acids, peptides, and analogues 0.696 Amino acids and derivatives 0.684 Amino acids and derivatives 0.684 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 329.221 652 10.860 731131169462031106 731117879646121150 8018 +1 C34H38N2O8 [M + H]+ C34H39N2O8+ Alkaloids 0.882 Lysine alkaloids 0.483 Piperidine alkaloids 0.690 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.988 Amino acids, peptides, and analogues 0.547 Amino acids and derivatives 0.544 Amino acids and derivatives 0.544 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alcohols and polyols; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 603.271 652 10.861 731131321463609031 731117879688064194 8019 +1 C14H12FNO4 [M + H]+ C14H13FNO4+ Alkaloids 0.952 Anthranilic acid alkaloids 0.374 Quinoline alkaloids 0.144 Organoheterocyclic compounds 0.990 Benzodioxoles 0.823 Benzodioxoles 0.823 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Aryl fluorides; Fluorobenzenes; Organofluorides; Acetals; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 278.082 652 10.863 731131173937353531 731117879725812934 8020 +1 C18H16O6 [M + H]+ C18H17O6+ Shikimates and Phenylpropanoids 0.999 Flavonoids 0.931 Flavones 0.781 Phenylpropanoids and polyketides 0.993 Flavonoids 0.882 O-methylated flavonoids 0.917 5-O-methylated flavonoids 0.751 5-O-methylated flavonoids 0.751 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavones; Benzene and substituted derivatives; Phenol ethers; Benzenoids; O-methylated flavonoids; 5-O-methylated flavonoids; 6-O-methylated flavonoids; 7-O-methylated flavonoids; 4'-O-methylated flavonoids; 1-benzopyrans; Vinylogous esters; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 329.103 652 10.865 731131171370439452 731117879763561674 8021 +1 C21H39NO3 [M + H]+ C21H40NO3+ Fatty acids 0.998 Fatty amides 0.906 N-acyl amines 0.425 Lipids and lipid-like molecules 0.899 Fatty Acyls 0.904 Fatty amides 0.843 N-acyl amines 0.872 N-acyl amines 0.872 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 354.301 652 10.867 731131239737594979 731117879805504718 8022 +1 C24H27NO4 [M + H]+ C24H28NO4+ Alkaloids 0.501 Lysine alkaloids 0.615 Piperidine alkaloids 0.579 Organoheterocyclic compounds 0.954 Benzodioxoles 0.895 Benzodioxoles 0.895 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 394.202 652 10.868 731131185282945895 731117879843253458 8023 +1 C33H36N2O6 [M + H]+ C33H37N2O6+ Alkaloids 0.562 Lysine alkaloids 0.214 Piperidine alkaloids 0.527 Organoheterocyclic compounds 0.996 Benzodioxoles 0.944 Benzodioxoles 0.944 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 557.266 652 10.869 731131208997540771 731117879889390806 8024 +1 C35H43N3O6 [M + H]+ C35H44N3O6+ Alkaloids 0.536 Tyrosine alkaloids 0.104 Piperidine alkaloids 0.089 Organic acids and derivatives 0.939 Carboxylic acids and derivatives 0.896 Amino acids, peptides, and analogues 0.603 Amino acids and derivatives 0.598 Amino acids and derivatives 0.598 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Phenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 602.323 652 10.869 731131194774655886 731117879931333850 8025 +1 C32H34N2O6 [M + H]+ C32H35N2O6+ Alkaloids 0.791 Tyrosine alkaloids 0.117 Isoquinoline alkaloids 0.109 Organic acids and derivatives 0.982 Carboxylic acids and derivatives 0.958 Amino acids, peptides, and analogues 0.651 Amino acids and derivatives 0.654 Amino acids and derivatives 0.654 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; N-alkylpyrrolidines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 543.250 652 10.872 731131229948089329 731117880052968674 8027 +1 C14H18O3 [M + H]+ C14H19O3+ Polyketides 0.617 Cyclic polyketides 0.542 Simple cyclic polyketides 0.310 Benzenoids 0.840 Benzene and substituted derivatives 0.747 Phenylpropanes 0.710 Phenylpropanes 0.710 Organic compounds; Ketones; Phenols; Organic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Phenylpropanes; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 235.133 652 10.872 731131196817281945 731117880132660454 8028 +1 C20H25NO3 [M + H]+ C20H26NO3+ Alkaloids 0.953 Tyrosine alkaloids 0.930 Phenylethylamines 0.716 Benzenoids 1.000 Phenols 0.997 Benzenediols 0.998 Catechols 0.999 N-acyldopamines 0.778 Organic compounds; Phenols; Catechols; Catecholamines and derivatives; Phenethylamines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Benzenediols; Secondary carboxylic acid amides; Dialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Secondary amines; Aralkylamines; Organic oxides; Hydrocarbon derivatives; N-acyldopamines; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 328.191 652 10.873 731131232229790716 731117880191380714 8029 +1 C19H27N4O2 [M + Na]+ C19H27N4NaO2+ Alkaloids 0.728 Ornithine alkaloids 0.209 Polyamines 0.102 Organic acids and derivatives 0.864 Carboxylic acids and derivatives 0.802 Amino acids, peptides, and analogues 0.605 Amino acids and derivatives 0.603 Amino acids and derivatives 0.603 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 366.204 652 10.873 731131235287438377 731117880224935150 8030 +1 C21H29NO3 [M + H]+ C21H30NO3+ Alkaloids 0.993 Lysine alkaloids 0.997 Piperidine alkaloids 0.999 Organoheterocyclic compounds 0.999 Benzodioxoles 0.905 Benzodioxoles 0.905 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 344.223 652 10.873 731131237334258762 731117880266878194 8031 +1 C32H34N2O6 [M + Na]+ C32H34N2NaO6+ Alkaloids 0.393 Tyrosine alkaloids 0.273 Isoquinoline alkaloids 0.120 Benzenoids 0.996 Phenol ethers 0.821 Anisoles 0.677 Anisoles 0.677 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 565.232 653 10.875 731131179272508230 731117880304626934 8032 +1 C31H35NO7 [M + H]+ C31H36NO7+ Alkaloids 0.426 Lysine alkaloids 0.529 Piperidine alkaloids 0.603 Organic acids and derivatives 0.978 Carboxylic acids and derivatives 0.958 Amino acids, peptides, and analogues 0.566 Amino acids and derivatives 0.566 Amino acids and derivatives 0.566 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Styrenes; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 534.249 653 10.879 731131320343729829 731117880342375674 8033 +1 C19H21NO4 [M + H]+ C19H22NO4+ Alkaloids 0.638 Lysine alkaloids 0.430 Piperidine alkaloids 0.291 Organoheterocyclic compounds 0.999 Benzodioxoles 0.993 Benzodioxoles 0.993 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; N-acylpyrrolidines; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 328.155 653 10.884 731131219252614073 731117880384318718 8034 +1 C12H16O4 [M + H]+ C12H17O4+ Shikimates and Phenylpropanoids 0.451 Phenylpropanoids (C6-C3) 0.397 Cinnamic acids and derivatives 0.231 Benzenoids 0.997 Phenol ethers 0.982 Anisoles 0.966 Anisoles 0.966 Organic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Primary alcohols; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 225.113 653 10.885 731131184603468636 731117880422067458 8035 +1 C23H30O7 [M + H]+ C23H31O7+ Shikimates and Phenylpropanoids 0.999 Lignans 0.999 Furanoid lignans 0.850 Lignans, neolignans and related compounds 0.936 Furanoid lignans 0.931 Tetrahydrofuran lignans 0.737 7,7'-epoxylignans 0.778 7,7'-epoxylignans 0.778 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 419.207 653 10.885 731131187434623859 731117880455621894 8036 +1 C25H37NO7 [M + H]+ C25H38NO7+ Alkaloids 0.500 Tyrosine alkaloids 0.233 Phenylethylamines 0.083 Benzenoids 0.940 Phenol ethers 0.916 Anisoles 0.874 Anisoles 0.874 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 464.265 653 10.891 731131221978911695 731117880531119374 8038 +1 C23H30O7 [M + Na]+ C23H30NaO7+ Shikimates and Phenylpropanoids 0.993 Lignans 0.989 Neolignans 0.949 Lignans, neolignans and related compounds 0.718 Lignans, neolignans and related compounds 0.718 Organic compounds; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Secondary alcohols; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Phenylpropanes; Aromatic alcohols; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 441.189 653 10.891 731131242166097018 731117880493370634 8037 +1 C29H38N2O5 [M + K]+ C29H38KN2O5+ Alkaloids 0.984 Tyrosine alkaloids 0.986 Isoquinoline alkaloids 0.950 Organoheterocyclic compounds 0.985 Tetrahydroisoquinolines 0.876 Tetrahydroisoquinolines 0.876 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Tetrahydroisoquinolines; Aralkylamines; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 533.241 654 10.892 731131397544089977 731117880573062418 8039 +1 C35H43N3O7 [M + H]+ C35H44N3O7+ Amino acids and Peptides 0.233 Tyrosine alkaloids 0.077 Linear peptides 0.074 Organic acids and derivatives 0.952 Carboxylic acids and derivatives 0.913 Amino acids, peptides, and analogues 0.792 Amino acids and derivatives 0.786 Amino acids and derivatives 0.786 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 618.318 654 10.893 731131331022427958 731117880610811158 8040 +1 C16H21NO2 [M + H]+ C16H22NO2+ Alkaloids 0.874 Ornithine alkaloids 0.542 Piperidine alkaloids 0.108 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.654 Alkyl aryl ethers 0.517 Alkyl aryl ethers 0.517 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Pyrrolidines; Ethers; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 260.165 654 10.899 731131233081234450 731117880648559898 8041 +2 C30H31N5O4 [M + H]+ C30H32N5O4+ Alkaloids 0.386 Tryptophan alkaloids 0.121 Other indole diketopiperazine alkaloids 0.038 Benzenoids 0.999 Phenol ethers 0.994 Anisoles 0.985 Anisoles 0.985 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 526.244 654 10.902 731131238462526548 731117880686308638 8042 +1 C32H36N2O6 [M + H]+ C32H37N2O6+ Alkaloids 0.698 Tyrosine alkaloids 0.317 Isoquinoline alkaloids 0.172 Organic acids and derivatives 0.937 Carboxylic acids and derivatives 0.874 Amino acids, peptides, and analogues 0.700 Amino acids and derivatives 0.701 Amino acids and derivatives 0.701 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 545.265 654 10.908 731131258641323211 731117880728251682 8043 +3 C30H37N5O5 [M + H]+ C30H38N5O5+ Amino acids and Peptides 0.611 Oligopeptides 0.662 Cyclic peptides 0.443 Organic acids and derivatives 0.992 Carboxylic acids and derivatives 0.973 Amino acids, peptides, and analogues 0.901 Amino acids and derivatives 0.890 Alpha amino acids and derivatives 0.806 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 548.284 654 10.908 731131226475205596 731117880770194726 8044 +1 C29H48O10 [M + K]+ C29H48KO10+ Fatty acids 0.847 Glycerolipids 0.254 Fatty acyl glycosides of mono- and disaccharides 0.076 Lipids and lipid-like molecules 0.936 Fatty Acyls 0.872 Fatty acyl glycosides 0.604 Fatty acyl glycosides of mono- and disaccharides 0.531 Fatty acyl glycosides of mono- and disaccharides 0.531 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 595.289 655 10.909 731131247476085922 731117880812137770 8045 +1 C14H21NO [M + H]+ C14H22NO+ Alkaloids 0.890 Lysine alkaloids 0.788 Quinolizidine alkaloids 0.301 Organoheterocyclic compounds 0.874 Pyrrolidines 0.648 N-alkylpyrrolidines 0.504 N-alkylpyrrolidines 0.504 Organic compounds; Organoheterocyclic compounds; Lactams; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 220.170 655 10.910 731131239142003807 731117880854080814 8046 +1 C21H34O3 [M + H]+ C21H35O3+ Fatty acids 0.934 Steroids 0.201 Monoacylglycerols 0.156 Lipids and lipid-like molecules 0.953 Fatty Acyls 0.686 Fatty Acyls 0.686 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 335.259 655 10.910 731131242723939461 731117880891829554 8047 +1 C25H32O8 [M + Na]+ C25H32NaO8+ Shikimates and Phenylpropanoids 0.898 Lignans 0.968 Neolignans 0.678 Lignans, neolignans and related compounds 0.768 Lignans, neolignans and related compounds 0.768 Organic compounds; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Phenylpropanes; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 483.200 655 10.910 731131246674973840 731117880933772598 8048 +2 C11H22FNO2 [M + Na]+ C11H22FNNaO2+ Fatty acids 0.501 Fatty Acids and Conjugates 0.502 Halogenated fatty acids 0.759 Lipids and lipid-like molecules 0.610 Fatty Acyls 0.508 Fatty Acyls 0.508 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Alkyl fluorides; Monocarboxylic acids and derivatives; Organofluorides; Carbonyl compounds; Alkyl halides; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 242.152 655 10.911 731131247186678940 731117880967327034 8049 +1 C31H42N2O8 [M + H]+ C31H43N2O8+ Amino acids and Peptides 0.369 Macrolides 0.117 Open-chain polyketides 0.023 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.992 Amino acids, peptides, and analogues 0.712 Amino acids and derivatives 0.709 Amino acids and derivatives 0.709 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Fatty Acyls; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 571.302 655 10.912 731131258393859264 731117881009270078 8050 +1 C21H33N3O7 [M + Na]+ C21H33N3NaO7+ Amino acids and Peptides 0.214 Phloroglucinols 0.121 Tripeptides 0.039 Benzenoids 0.934 Phenol ethers 0.959 Anisoles 0.935 Anisoles 0.935 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 462.221 655 10.913 731131273724040526 731117881051213122 8051 +1 C28H33NO7 [M + H]+ C28H34NO7+ Shikimates and Phenylpropanoids 0.957 Lignans 0.480 Isoquinoline alkaloids 0.085 Benzenoids 0.999 Benzene and substituted derivatives 0.986 Methoxybenzenes 0.990 Dimethoxybenzenes 0.956 Dimethoxybenzenes 0.956 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 496.234 655 10.913 731132031320205665 731117881088961862 8052 +1 C25H32O8 [M + H]+ C25H33O8+ Shikimates and Phenylpropanoids 0.998 Lignans 0.999 Furanoid lignans 0.882 Lignans, neolignans and related compounds 0.924 Furanoid lignans 0.793 Tetrahydrofuran lignans 0.658 7,7'-epoxylignans 0.715 7,7'-epoxylignans 0.715 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 7,7'-epoxylignans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 461.218 655 10.913 731131284457264576 731117881130904906 8053 +1 C28H33NO7 [M + Na]+ C28H33NNaO7+ Alkaloids 0.448 Tyrosine alkaloids 0.094 Isoquinoline alkaloids 0.050 Benzenoids 0.990 Benzene and substituted derivatives 0.903 Methoxybenzenes 0.820 Dimethoxybenzenes 0.606 Dimethoxybenzenes 0.606 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 518.216 655 10.914 731131248675656874 731117881168653646 8054 +1 C20H21NO3 [M + H]+ C20H22NO3+ Alkaloids 0.970 Lysine alkaloids 0.983 Piperidine alkaloids 0.988 Organoheterocyclic compounds 1.000 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 324.160 655 10.915 731131258830066902 731117881210596690 8055 +1 C25H32O8 [M - H2O + H]+ C25H31O7+ Shikimates and Phenylpropanoids 0.996 Lignans 0.998 Dibenzocyclooctadienes lignans 0.999 Phenylpropanoids and polyketides 0.688 Tannins 0.970 Hydrolyzable tannins 0.978 Hydrolyzable tannins 0.978 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Tannins; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Benzodioxoles; Organooxygen compounds; Carboxylic acid esters; Lignans, neolignans and related compounds; Dibenzocyclooctadiene lignans; Tertiary alcohols; Hydrolyzable tannins; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 443.207 655 10.915 731131271312315704 731117881248345430 8056 +1 C27H39NO8 [M + H]+ C27H40NO8+ Alkaloids 0.284 Tyrosine alkaloids 0.399 Isoquinoline alkaloids 0.069 Benzenoids 0.973 Phenol ethers 0.927 Anisoles 0.895 Anisoles 0.895 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 506.276 655 10.915 731131342489655236 731117881286094170 8057 +1 C30H40N2O7 [M + H]+ C30H41N2O7+ Alkaloids 0.430 Tyrosine alkaloids 0.222 Isoquinoline alkaloids 0.085 Benzenoids 0.997 Benzene and substituted derivatives 0.915 Methoxybenzenes 0.891 Dimethoxybenzenes 0.914 Dimethoxybenzenes 0.914 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 541.292 655 10.918 731131339830466445 731117881369980258 8059 +1 C26H31NO7 [M + H]+ C26H32NO7+ Polyketides 0.432 Coumarins 0.329 4-pyrone derivatives 0.439 Benzenoids 0.986 Phenol ethers 0.849 Anisoles 0.754 Anisoles 0.754 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Pyranones and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 470.218 655 10.921 731131287670101462 731117881407728998 8060 +1 C25H32O8 [M + H3N + H]+ C25H36NO8+ Shikimates and Phenylpropanoids 0.999 Lignans 0.999 Furanoid lignans 0.859 Lignans, neolignans and related compounds 0.927 Furanoid lignans 0.827 Tetrahydrofuran lignans 0.562 7,7'-epoxylignans 0.668 7,7'-epoxylignans 0.668 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 7,7'-epoxylignans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 478.244 655 10.922 731131365239560271 731117881445477738 8061 +1 C15H24O [M - H2O + H]+ C15H23+ Terpenoids 0.997 Sesquiterpenoids 0.972 Caryophyllane sesquiterpenoids 0.119 Lipids and lipid-like molecules 0.878 Prenol lipids 0.880 Sesquiterpenoids 0.755 Sesquiterpenoids 0.755 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 203.180 655 10.923 731131288383133164 731117881483226478 8062 +1 C32H36N2O6 [M + Na]+ C32H36N2NaO6+ Alkaloids 0.539 Tyrosine alkaloids 0.638 Isoquinoline alkaloids 0.244 Benzenoids 0.995 Phenol ethers 0.860 Anisoles 0.745 Anisoles 0.745 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 567.247 655 10.924 731131259274663151 731117881520975218 8063 +1 C29H30N2O5 [M + H]+ C29H31N2O5+ Alkaloids 0.407 Tryptophan alkaloids 0.079 Cinnamic acid amides 0.076 Phenylpropanoids and polyketides 0.946 Cinnamic acids and derivatives 0.890 Cinnamic acids and derivatives 0.890 Organic compounds; Organoheterocyclic compounds; Styrenes; Ketones; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 487.223 656 10.926 731131333492873058 731117881558723958 8064 +1 C15H22O2 [M + H]+ C15H23O2+ Terpenoids 0.986 Sesquiterpenoids 0.825 Bisabolane sesquiterpenoids 0.112 Lipids and lipid-like molecules 0.689 Prenol lipids 0.703 Prenol lipids 0.703 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organooxygen compounds; Carbonyl compounds; Cyclic ketones; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 235.170 656 10.929 731131334981850989 731117881634221438 8066 +1 C34H43N3O6 [M + H]+ C34H44N3O6+ Alkaloids 0.737 Ornithine alkaloids 0.105 Polyamines 0.110 Organic acids and derivatives 0.972 Carboxylic acids and derivatives 0.944 Amino acids, peptides, and analogues 0.798 Amino acids and derivatives 0.798 Amino acids and derivatives 0.798 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 590.323 656 10.929 731131424211474908 731117881676164482 8067 +1 C33H41NO7 [M + H]+ C33H42NO7+ Alkaloids 0.927 Pseudoalkaloids (transamidation) 0.414 Pyridine alkaloids 0.180 Benzenoids 0.988 Phenols 0.948 Benzenediols 0.923 Catechols 0.914 Catechols 0.914 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Phenols; Catechols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Benzenediols; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 564.297 656 10.931 731131366124558431 731117881713913222 8068 +1 C28H25NO7 [M + H]+ C28H26NO7+ Alkaloids 0.914 Lysine alkaloids 0.103 Piperidine alkaloids 0.082 Organoheterocyclic compounds 0.999 Benzodioxoles 0.995 Benzodioxoles 0.995 Organic compounds; Organoheterocyclic compounds; Ketones; Lactams; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 488.171 657 10.946 731131263125034242 731117881751661962 8069 +1 C28H25NO8 [M - H2O + Na]+ C28H23NNaO7+ Alkaloids 0.917 Tryptophan alkaloids 0.067 Quinoline alkaloids 0.040 Organoheterocyclic compounds 0.997 Benzodioxoles 0.978 Benzodioxoles 0.978 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Lactams; Indoles and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Beta-hydroxy ketones; Aryl ketones; Aryl alkyl ketones; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 508.137 657 10.946 731131263754179853 731117881789410702 8070 +1 C28H23NO7 [M + H]+ C28H24NO7+ Alkaloids 0.964 Lysine alkaloids 0.330 Piperidine alkaloids 0.480 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 486.156 657 10.947 731131265536759063 731117881831353746 8071 +1 C20H16O4 [M + H]+ C20H17O4+ Shikimates and Phenylpropanoids 0.988 Lignans 0.976 Furofuranoid lignans 0.482 Lignans, neolignans and related compounds 0.761 Lignans, neolignans and related compounds 0.761 Organic compounds; Organoheterocyclic compounds; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 321.113 657 10.948 731131274206385497 731117881869102486 8072 +1 C20H23NO4 [M + H]+ C20H24NO4+ Alkaloids 0.998 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Alkaloids and derivatives 0.532 Alkaloids and derivatives 0.532 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 342.171 657 10.949 731131370545354937 731117881906851226 8073 +1 C28H25NO8 [M + H]+ C28H26NO8+ Alkaloids 0.977 Lysine alkaloids 0.375 Piperidine alkaloids 0.435 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 504.166 657 10.949 731131267868792098 731117881944599966 8074 +1 C18H16O4 [M + Na]+ C18H16NaO4+ Shikimates and Phenylpropanoids 0.845 Flavonoids 0.284 Naphthoquinones 0.221 Benzenoids 0.991 Benzene and substituted derivatives 0.589 Benzene and substituted derivatives 0.589 Organic compounds; Organic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 319.095 657 10.951 731131280564950383 731117881986543010 8075 +1 C28H28N2O4 [M + H]+ C28H29N2O4+ Shikimates and Phenylpropanoids 0.421 Phenylpropanoids (C6-C3) 0.288 Cinnamic acid amides 0.231 Phenylpropanoids and polyketides 0.996 Cinnamic acids and derivatives 0.994 Cinnamic acid esters 0.580 Cinnamic acid esters 0.580 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid esters; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 457.213 657 10.951 731131375549159663 731117882024291750 8076 +1 C23H28O8 [M + H3N + H]+ C23H32NO8+ Shikimates and Phenylpropanoids 0.987 Lignans 0.985 Furofuranoid lignans 0.712 Lignans, neolignans and related compounds 0.911 Furanoid lignans 0.849 Furofuran lignans 0.576 Furofuran lignans 0.576 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 450.213 657 10.955 731131370335639720 731117882062040490 8077 +1 C34H38N2O6 [M + H]+ C34H39N2O6+ Alkaloids 0.607 Tyrosine alkaloids 0.259 Isoquinoline alkaloids 0.092 Organic acids and derivatives 0.894 Carboxylic acids and derivatives 0.766 Amino acids, peptides, and analogues 0.534 Amino acids and derivatives 0.532 Amino acids and derivatives 0.532 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Benzopyrans; Alkyl aryl ethers; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 571.281 657 10.956 731131306825487931 731117882103983534 8078 +1 C23H28O8 [M + Na]+ C23H28NaO8+ Polyketides 0.569 Macrolides 0.119 Depsides and depsidones 0.188 Benzenoids 0.871 Phenol ethers 0.738 Anisoles 0.736 Anisoles 0.736 Organic compounds; Organoheterocyclic compounds; Lactones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 455.168 657 10.956 731131324743554793 731117882141732274 8079 +1 C15H20O4 [M - H2O + H]+ C15H19O3+ Terpenoids 0.973 Sesquiterpenoids 0.938 Secogermacrane sesquiterpenoids 0.176 Lipids and lipid-like molecules 0.724 Prenol lipids 0.725 Terpene lactones 0.587 Sesquiterpene lactones 0.538 Sesquiterpene lactones 0.538 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Alcohols and polyols; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Terpene lactones; Sesquiterpene lactones; Sesquiterpenoids; Carbonyl compounds; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 247.133 658 10.960 731131276894934372 731117882179481014 8080 +1 C17H21NO3 [M + H]+ C17H22NO3+ Alkaloids 0.098 Phenylpropanoids (C6-C3) 0.296 Cinnamic acid amides 0.431 Benzenoids 0.874 Benzene and substituted derivatives 0.659 Benzene and substituted derivatives 0.659 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Furans; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 288.160 658 10.965 731131282892789125 731117882221424058 8081 +1 C35H40N2O7 [M + H]+ C35H41N2O7+ Amino acids and Peptides 0.741 Linear polyketides 0.057 Chalcones 0.018 Organic acids and derivatives 0.987 Carboxylic acids and derivatives 0.948 Amino acids, peptides, and analogues 0.611 Amino acids and derivatives 0.606 Amino acids and derivatives 0.606 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 601.292 658 10.966 731131288328607201 731117882259172798 8082 +1 C24H27NO4 [M + H]+ C24H28NO4+ Alkaloids 0.659 Lysine alkaloids 0.735 Piperidine alkaloids 0.786 Organoheterocyclic compounds 0.965 Benzodioxoles 0.932 Benzodioxoles 0.932 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 394.202 658 10.967 731131294146106887 731117882301115842 8083 +1 C20H35NO3 [M + H]+ C20H36NO3+ Fatty acids 0.999 Fatty amides 0.992 N-acyl amines 0.784 Lipids and lipid-like molecules 0.956 Fatty Acyls 0.953 Fatty amides 0.928 N-acyl amines 0.907 N-acyl amines 0.907 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 338.270 658 10.967 731131295995794962 731117882338864582 8084 +3 C29H33FN12O2 [M + Na]+ C29H33FN12NaO2+ Alkaloids 0.640 Pseudoalkaloids (transamidation) 0.132 Purine alkaloids 0.074 Organic acids and derivatives 0.591 Carboxylic acids and derivatives 0.541 Amino acids, peptides, and analogues 0.509 Amino acids and derivatives 0.508 Amino acids and derivatives 0.508 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrimidines and pyrimidine derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Azoles; Aryl fluorides; Aminopyrimidines and derivatives; Diazines; Organofluorides; Benzene and substituted derivatives; N-substituted imidazoles; Benzenoids; Amines; Primary amines; Tertiary amines; Aryl halides; Imidolactams; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 623.274 658 10.967 731131325431420662 731117882376613322 8085 +1 C33H40N2O10 [M + H]+ C33H41N2O10+ Shikimates and Phenylpropanoids 0.305 Coumarins 0.150 Simple coumarins 0.142 Benzenoids 0.997 Benzene and substituted derivatives 0.904 Benzoic acids and derivatives 0.509 Benzoic acids and derivatives 0.509 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 625.277 658 10.968 731131283639375265 731117882418556366 8086 +1 C20H32N2O2 [M + H]+ C20H33N2O2+ Alkaloids 0.281 Fatty amides 0.060 Piperidine alkaloids 0.015 Lipids and lipid-like molecules 0.573 Lipids and lipid-like molecules 0.573 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Furans; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 333.254 658 10.969 731131322914838238 731117882456305106 8087 +1 C27H37NO6 [M + Na]+ C27H37NNaO6+ Alkaloids 0.626 Pseudoalkaloids (transamidation) 0.218 Cytochalasan alkaloids 0.068 Organic acids and derivatives 0.976 Carboxylic acids and derivatives 0.943 Amino acids, peptides, and analogues 0.747 Amino acids and derivatives 0.744 Amino acids and derivatives 0.744 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Ketones; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 494.252 658 10.969 731131297681905189 731117882494053846 8088 +1 C19H19O4 [M + H]+ C19H20O4+ Shikimates and Phenylpropanoids 0.998 Diarylheptanoids 0.879 Linear diarylheptanoids 0.710 Benzenoids 0.998 Phenols 0.941 Methoxyphenols 0.862 Methoxyphenols 0.862 Organic compounds; Styrenes; Ketones; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Acryloyl compounds; Organooxygen compounds; Enones; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Alpha,beta-unsaturated carbonyl compounds; Alpha,beta-unsaturated ketones; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 312.136 658 10.972 731131297379915290 731117882535996890 8089 +1 C27H37NO6 [M + H]+ C27H38NO6+ Amino acids and Peptides 0.552 Linear polyketides 0.914 Open-chain polyketides 0.650 Benzenoids 0.817 Benzene and substituted derivatives 0.800 Benzene and substituted derivatives 0.800 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Dialkyl ethers; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 472.270 658 10.973 731131312311637624 731117882573745630 8090 +1 C22H24O5 [M + H]+ C22H25O5+ Shikimates and Phenylpropanoids 0.922 Flavonoids 0.453 Chalcones 0.063 Benzenoids 0.989 Phenol ethers 0.806 Anisoles 0.819 Anisoles 0.819 Organic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 369.170 658 10.975 731131326278670101 731117882615688674 8091 +1 C19H19NO4 [M + H]+ C19H20NO4+ Alkaloids 0.932 Lysine alkaloids 0.986 Piperidine alkaloids 0.994 Organoheterocyclic compounds 1.000 Benzodioxoles 0.993 Benzodioxoles 0.993 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 326.139 659 10.983 731131325867628287 731117882653437414 8092 +1 C19H27NO3 [M + H]+ C19H28NO3+ Alkaloids 0.662 Tyrosine alkaloids 0.413 Phenylethylamines 0.063 Benzenoids 0.872 Phenol ethers 0.625 Phenol ethers 0.625 Organic compounds; Organoheterocyclic compounds; Furans; Alkyl aryl ethers; Ethers; Prenol lipids; Organonitrogen compounds; Organooxygen compounds; Dialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Secondary amines; Aralkylamines; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 318.207 659 10.984 731131317613237913 731117882703769066 8093 +1 C17H28O4 [M + Na]+ C17H28NaO4+ Terpenoids 0.532 Monoterpenoids 0.218 Farnesane sesquiterpenoids 0.367 Lipids and lipid-like molecules 0.942 Prenol lipids 0.745 Prenol lipids 0.745 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 319.189 659 10.985 731131327616653088 731117882745712110 8094 +1 C18H25NO3 [M + H]+ C18H26NO3+ Alkaloids 0.529 Lysine alkaloids 0.149 Piperidine alkaloids 0.482 Lipids and lipid-like molecules 0.636 Fatty Acyls 0.705 Fatty amides 0.681 N-acyl amines 0.597 N-acyl amines 0.597 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 304.191 659 10.985 731131331060176704 731117882796043762 8095 +1 C17H15NO3 [M + H]+ C17H16NO3+ Alkaloids 0.536 Tyrosine alkaloids 0.666 Isoquinoline alkaloids 0.182 Benzenoids 1.000 Phenol ethers 0.954 Anisoles 0.965 Anisoles 0.965 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl ketones; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 282.113 659 10.988 731131331383138132 731117882837986806 8096 +1 C24H30O7 [M + H]+ C24H31O7+ Shikimates and Phenylpropanoids 0.626 Lignans 0.158 Dibenzylbutane lignans 0.032 Benzenoids 1.000 Benzene and substituted derivatives 0.998 Benzoic acids and derivatives 0.966 Hydroxybenzoic acid derivatives 0.923 Gallic acid and derivatives 0.991 Organic compounds; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hydroxybenzoic acid derivatives; Gallic acid and derivatives; Benzoic acid esters; Benzene and substituted derivatives; Phenol ethers; Methoxybenzoic acids and derivatives; P-methoxybenzoic acids and derivatives; M-methoxybenzoic acids and derivatives; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 431.207 659 10.988 731131372575398084 731117882875735546 8097 +1 C33H36N2O6 [M + H]+ C33H37N2O6+ Alkaloids 0.923 Lysine alkaloids 0.368 Piperidine alkaloids 0.542 Organic acids and derivatives 0.873 Carboxylic acids and derivatives 0.844 Amino acids, peptides, and analogues 0.683 Amino acids and derivatives 0.684 Amino acids and derivatives 0.684 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 557.266 659 10.990 731131360705517577 731117882917678590 8098 +2 C34H51N7O7 [M + K]+ C34H51KN7O7+ Amino acids and Peptides 0.904 Oligopeptides 0.965 Linear peptides 0.330 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.993 Amino acids, peptides, and analogues 0.981 Peptides 0.689 Peptides 0.689 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Benzenoids; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 708.349 660 10.995 731131344683276241 731117882955427330 8099 +1 C32H38N2O8 [M + H]+ C32H39N2O8+ Alkaloids 0.896 Lysine alkaloids 0.261 Piperidine alkaloids 0.432 Organoheterocyclic compounds 0.994 Piperidines 0.972 N-acylpiperidines 0.957 N-acylpiperidines 0.957 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Piperidinecarboxylic acids and derivatives; Benzene and substituted derivatives; Phenol ethers; Piperidinecarboxylic acids; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 579.271 660 10.996 731131381119195398 731117883030924810 8101 +1 C33H38N2O7 [M + K]+ C33H38KN2O7+ Alkaloids 0.357 Tyrosine alkaloids 0.194 Cytochalasan alkaloids 0.058 Benzenoids 0.980 Phenol ethers 0.757 Anisoles 0.720 Anisoles 0.720 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 613.232 660 10.997 731131392590616909 731117883068673550 8102 +1 C33H38N2O7 [M + Na]+ C33H38N2NaO7+ Alkaloids 0.721 Tyrosine alkaloids 0.343 Isoquinoline alkaloids 0.087 Benzenoids 0.985 Phenol ethers 0.877 Anisoles 0.827 Anisoles 0.827 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 597.258 660 10.997 731131361254971412 731117883110616594 8103 +1 C14H29NO4Si [M + Na]+ C14H29NNaO4Si+ Fatty acids 0.170 Lysine alkaloids 0.065 Piperidine alkaloids 0.079 Organoheterocyclic compounds 0.990 Benzodioxoles 0.943 Benzodioxoles 0.943 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 326.174 660 10.997 731131395899922787 731117883148365334 8104 +1 C35H45N3O7 [M + H]+ C35H46N3O7+ Amino acids and Peptides 0.548 Peptide alkaloids 0.183 Indole diketopiperazine alkaloids (L-Trp, L-Pro) 0.174 Organic acids and derivatives 0.994 Carboxylic acids and derivatives 0.987 Amino acids, peptides, and analogues 0.915 Amino acids and derivatives 0.910 Alpha amino acids and derivatives 0.834 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Benzopyrans; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Phenol ethers; Benzenoids; Amines; 1-benzopyrans; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 620.334 660 10.998 731131330271647531 731117883190308378 8105 +1 C13H16O4 [M + H]+ C13H17O4+ Polyketides 0.939 Phloroglucinols 0.945 Acyl phloroglucinols 0.767 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbonyl compounds 0.934 Ketones 0.874 Alkyl-phenylketones 0.802 Organic compounds; Ketones; Acetophenones; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl ketones; Aryl alkyl ketones; Vinylogous acids; Organic oxides; Hydrocarbon derivatives; Phenylketones; Alkyl-phenylketones; Organic oxygen compounds; Phenoxy compounds; Chemical entities 237.113 660 10.998 731131326031206154 731117883228057118 8106 +1 C23H24O6 [M + H]+ C23H25O6+ Shikimates and Phenylpropanoids 0.818 Lignans 0.602 Dibenzocyclooctadienes lignans 0.190 Lignans, neolignans and related compounds 0.502 Lignans, neolignans and related compounds 0.502 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 397.166 660 10.998 731131397112076654 731117883270000162 8107 +1 C24H28O7 [M + H]+ C24H29O7+ Shikimates and Phenylpropanoids 0.843 Lignans 0.698 Furofuranoid lignans 0.084 Organoheterocyclic compounds 0.720 Benzodioxoles 0.634 Benzodioxoles 0.634 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Benzodioxoles; Organooxygen compounds; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 429.192 660 10.998 731131402661140879 731117883307748902 8108 +1 C33H38N2O7 [M + H]+ C33H39N2O7+ Shikimates and Phenylpropanoids 0.814 Coumarins 0.237 Isoquinoline alkaloids 0.116 Organoheterocyclic compounds 0.997 Benzopyrans 0.917 1-benzopyrans 0.937 1-benzopyrans 0.937 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 575.276 660 11.000 731131362446153773 731117883353886250 8109 +1 C19H23NO3S [M + H]+ C19H24NO3S+ Alkaloids 0.797 Lysine alkaloids 0.981 Piperidine alkaloids 0.995 Organoheterocyclic compounds 0.999 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Thioethers; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Sulfenyl compounds; Dialkylthioethers; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 346.148 660 11.004 731131350504970203 731117883391634990 8110 +1 C15H21NO [M + H]+ C15H22NO+ Alkaloids 0.766 Lysine alkaloids 0.388 Indolizidine alkaloids 0.170 Benzenoids 0.629 Benzenoids 0.629 Organic compounds; Organoheterocyclic compounds; Ketones; Pyrrolidines; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 232.170 660 11.005 731131425222302183 731117883433578034 8111 +1 C22H24O6 [M + Na]+ C22H24NaO6+ Shikimates and Phenylpropanoids 0.822 Lignans 0.211 Chalcones 0.105 Benzenoids 0.987 Phenol ethers 0.799 Anisoles 0.745 Anisoles 0.745 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 407.147 660 11.005 731131435074722329 731117883471326774 8112 +1 C22H37NO2 [M + H]+ C22H38NO2+ Alkaloids 0.876 Tyrosine alkaloids 0.494 Phenylethylamines 0.261 Benzenoids 0.990 Phenols 0.964 Benzenediols 0.864 Catechols 0.861 Catechols 0.861 Organic compounds; Phenols; Catechols; Organonitrogen compounds; Organooxygen compounds; Benzenediols; Benzene and substituted derivatives; Benzenoids; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 348.290 660 11.007 731131361963808795 731117883513269818 8113 +1 C19H23NO3 [M + H]+ C19H24NO3+ Alkaloids 0.999 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 314.176 660 11.008 731131454125251365 731117883551018558 8114 +1 C34H36N2O6 [M + H]+ C34H37N2O6+ Alkaloids 0.910 Lysine alkaloids 0.199 Piperidine alkaloids 0.220 Organic acids and derivatives 0.969 Carboxylic acids and derivatives 0.940 Amino acids, peptides, and analogues 0.784 Amino acids and derivatives 0.785 Amino acids and derivatives 0.785 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 569.265 661 11.011 731131390602516799 731117883592961602 8115 +1 C19H23NO4 [M + H]+ C19H24NO4+ Alkaloids 0.322 Tyrosine alkaloids 0.242 Amarylidaceae alkaloids 0.064 Organoheterocyclic compounds 0.791 Benzodioxoles 0.770 Benzodioxoles 0.770 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 330.171 661 11.012 731131472907344850 731117883634904646 8116 +1 C18H21NO3 [M + H]+ C18H22NO3+ Alkaloids 0.218 Phenylpropanoids (C6-C3) 0.292 Piperidine alkaloids 0.218 Organoheterocyclic compounds 0.997 Benzodioxoles 0.993 Benzodioxoles 0.993 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 300.160 661 11.013 731131337934641026 731117883676847690 8117 +1 C23H28O7 [M + Na]+ C23H28NaO7+ Polyketides 0.490 Lignans 0.436 Azaphilones 0.369 Benzenoids 0.906 Phenol ethers 0.829 Anisoles 0.828 Anisoles 0.828 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 439.174 661 11.014 731131367357683833 731117883718790734 8118 +1 C22H31NO4 [M + H]+ C22H32NO4+ Polyketides 0.368 Cyclic polyketides 0.085 Isoquinoline alkaloids 0.025 Benzenoids 0.909 Benzene and substituted derivatives 0.750 Benzoyl derivatives 0.516 Benzoyl derivatives 0.516 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 374.233 661 11.016 731131342288328623 731117883756539474 8119 +1 C23H28O7 [M + H]+ C23H29O7+ Shikimates and Phenylpropanoids 0.994 Lignans 0.997 Dibenzocyclooctadienes lignans 0.881 Lignans, neolignans and related compounds 0.836 Lignans, neolignans and related compounds 0.836 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 417.192 661 11.017 731131436416899632 731117883794288214 8120 +1 C25H35NO7 [M + H]+ C25H36NO7+ Alkaloids 0.705 Tyrosine alkaloids 0.932 Isoquinoline alkaloids 0.460 Organoheterocyclic compounds 0.761 Benzodioxoles 0.531 Benzodioxoles 0.531 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 462.249 661 11.017 731131451717720824 731117883832036954 8121 +1 C23H28O7 [M + H3N + H]+ C23H32NO7+ Shikimates and Phenylpropanoids 0.985 Lignans 0.992 Dibenzocyclooctadienes lignans 0.931 Lignans, neolignans and related compounds 0.751 Dibenzocyclooctadiene lignans 0.582 Dibenzocyclooctadiene lignans 0.582 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Dibenzocyclooctadiene lignans; Acetals; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 434.218 661 11.017 731131387435817233 731117883869785694 8122 +1 C17H17NO3 [M + H]+ C17H18NO3+ Alkaloids 0.767 Tyrosine alkaloids 0.133 Quinoline alkaloids 0.154 Organoheterocyclic compounds 0.979 Benzodioxoles 0.935 Benzodioxoles 0.935 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 284.129 661 11.020 731131352505653234 731117883907534434 8123 +1 C33H38FN3O5 [M + H]+ C33H39FN3O5+ Alkaloids 0.623 Tryptophan alkaloids 0.366 Tropane alkaloids 0.178 Organic acids and derivatives 0.960 Carboxylic acids and derivatives 0.956 Amino acids, peptides, and analogues 0.893 Amino acids and derivatives 0.889 Carbamate esters 0.666 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Carbamic acids and derivatives; Organooxygen compounds; Amino acids and derivatives; Aryl fluorides; Carboxylic acid derivatives; Carbamate esters; Organofluorides; Carbonyl compounds; Piperidinecarboxylic acids and derivatives; Benzene and substituted derivatives; Piperidinecarboxylic acids; Benzenoids; Amines; Tertiary amines; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 576.287 661 11.022 731131355894650877 731117883945283174 8124 +1 C24H42NO9P [M + H]+ C24H43NO9P+ Fatty acids 1.000 Glycerophospholipids 1.000 Glycerophosphoserines 1.000 Lipids and lipid-like molecules 0.994 Glycerophospholipids 1.000 Glycerophosphoserines 1.000 Phosphatidylserines 0.757 Phosphatidylserines 0.757 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Amino acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Monoalkylamines; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Phosphoethanolamines; Phosphatidylserines; Lysophosphatidylserines; Secondary alcohols; 1-acyl-glycerol-3-phosphoserines; Carbonyl compounds; Tricarboxylic acids and derivatives; Glycerophosphoserines; Alpha amino acids; Amines; Primary amines; Alkyl phosphates; Dialkyl phosphates; Fatty Acyls; Organic oxides; L-alpha-amino acids; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 520.268 661 11.024 731131335577442165 731117883983031914 8125 +1 C31H35NO7 [M + H]+ C31H36NO7+ Alkaloids 0.842 Tyrosine alkaloids 0.898 Isoquinoline alkaloids 0.875 Organic acids and derivatives 0.922 Carboxylic acids and derivatives 0.854 Amino acids, peptides, and analogues 0.618 Amino acids and derivatives 0.618 Amino acids and derivatives 0.618 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Tetrahydroisoquinolines; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 534.248 661 11.025 731131548560006515 731117884020780654 8126 +1 C18H17NO3 [M + H]+ C18H18NO3+ Alkaloids 0.921 Tyrosine alkaloids 0.350 Isoquinoline alkaloids 0.111 Benzenoids 0.998 Phenols 0.813 Benzenediols 0.758 Catechols 0.836 Catechols 0.836 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Catechols; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzenediols; Benzene and substituted derivatives; Benzenoids; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 296.129 662 11.025 731131363385677880 731117884058529394 8127 +1 C20H20NO3 [M + H]+ C20H21NO3+ Shikimates and Phenylpropanoids 0.582 Lysine alkaloids 0.517 Chalcones 0.414 Organoheterocyclic compounds 0.999 Benzodioxoles 0.874 Benzodioxoles 0.874 Organic compounds; Organoheterocyclic compounds; Styrenes; Ketones; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Acryloyl compounds; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Enones; Acetals; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Alpha,beta-unsaturated carbonyl compounds; N-alkylpyrrolidines; Alpha,beta-unsaturated ketones; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 323.153 662 11.028 731131387729418527 731117884096278134 8128 +1 C34H45N3O6 [M + H]+ C34H46N3O6+ Alkaloids 0.843 Ornithine alkaloids 0.117 Piperidine alkaloids 0.200 Organic acids and derivatives 0.968 Carboxylic acids and derivatives 0.933 Amino acids, peptides, and analogues 0.731 Amino acids and derivatives 0.731 Amino acids and derivatives 0.731 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 592.339 662 11.031 731131443719183016 731117884138221178 8129 +1 C32H38N2O6 [M + H]+ C32H39N2O6+ Alkaloids 0.564 Lysine alkaloids 0.063 Piperidine alkaloids 0.148 Organoheterocyclic compounds 0.951 Benzodioxoles 0.890 Benzodioxoles 0.890 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 547.281 662 11.033 731131435569650212 731117884180164222 8130 +1 C32H34N2O6 [M + H]+ C32H35N2O6+ Shikimates and Phenylpropanoids 0.382 Flavonoids 0.132 Isoquinoline alkaloids 0.025 Benzenoids 1.000 Phenol ethers 0.687 Phenol ethers 0.687 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 543.250 662 11.034 731131376996194554 731117884217912962 8131 +1 C33H36N2O7 [M + H]+ C33H37N2O7+ Shikimates and Phenylpropanoids 0.627 Flavonoids 0.342 Flavones 0.107 Organoheterocyclic compounds 0.931 Benzopyrans 0.639 1-benzopyrans 0.672 Chromones 0.520 Chromones 0.520 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; 1-benzopyrans; Vinylogous acids; Aralkylamines; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 573.261 662 11.037 731131594961591915 731117884406656658 8136 +1 C16H12O3 [M + H]+ C16H13O3+ Shikimates and Phenylpropanoids 0.980 Flavonoids 0.310 Chalcones 0.507 Organoheterocyclic compounds 0.994 Benzodioxoles 0.989 Benzodioxoles 0.989 Organic compounds; Organoheterocyclic compounds; Styrenes; Ketones; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Benzenoids; Alpha,beta-unsaturated carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 253.086 662 11.037 731131341659183000 731117884444405398 8137 +1 C32H34N2O6 [M + Na]+ C32H34N2NaO6+ Alkaloids 0.602 Tyrosine alkaloids 0.104 Isoquinoline alkaloids 0.043 Benzenoids 0.992 Benzene and substituted derivatives 0.930 Benzoyl derivatives 0.541 Benzoyl derivatives 0.541 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 565.232 662 11.037 731131342472878010 731117884482154138 8138 +1 C18H23NO3 [M + H]+ C18H24NO3+ Alkaloids 0.367 Phenylpropanoids (C6-C3) 0.179 Piperidine alkaloids 0.389 Organoheterocyclic compounds 0.995 Benzodioxoles 0.994 Benzodioxoles 0.994 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 302.176 662 11.039 731131350899234791 731117884519902878 8139 +1 C20H25NO6 [M + K]+ C20H25KNO6+ Alkaloids 0.344 Cyclic polyketides 0.203 Isoquinoline alkaloids 0.062 Benzenoids 0.990 Phenol ethers 0.973 Anisoles 0.965 Anisoles 0.965 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 414.132 662 11.040 731131369186400388 731117884566040226 8140 +1 C22H22O8 [M + H]+ C22H23O8+ Shikimates and Phenylpropanoids 0.999 Lignans 0.999 Furofuranoid lignans 0.959 Lignans, neolignans and related compounds 0.983 Furanoid lignans 0.969 Furofuran lignans 0.963 Furofuran lignans 0.963 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Acetals; Furofurans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 415.139 662 11.040 731131455995910982 731117884607983270 8141 +1 C20H21NO3 [M + H]+ C20H22NO3+ Alkaloids 0.943 Lysine alkaloids 0.967 Piperidine alkaloids 0.967 Organoheterocyclic compounds 1.000 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 324.160 662 11.041 731131478011812869 731117884654120618 8142 +1 C22H20O7 [M + H]+ C22H21O7+ Shikimates and Phenylpropanoids 0.996 Isoflavonoids 0.937 Rotenoids 0.873 Phenylpropanoids and polyketides 0.833 Isoflavonoids 0.873 Rotenoids 0.844 Rotenones 0.817 Rotenones 0.817 Organic compounds; Organoheterocyclic compounds; Ketones; Benzopyrans; Alkyl aryl ethers; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Benzodioxoles; Organooxygen compounds; Rotenoids; Isoflavans; Acetals; Isoflavanones; Carbonyl compounds; Phenol ethers; Benzenoids; Isoflavonoids; 1-benzopyrans; 8-prenylated isoflavanones; Rotenones; Aryl ketones; Aryl alkyl ketones; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 397.129 662 11.041 731131450530732766 731117884696063662 8143 +2 C20H31N5O [M + K]+ C20H31KN5O+ Alkaloids 0.981 Pseudoalkaloids (transamidation) 0.970 Purine alkaloids 0.973 Organoheterocyclic compounds 1.000 Imidazopyrimidines 0.909 Purines and purine derivatives 0.927 6-aminopurines 0.909 6-alkylaminopurines 0.851 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Imidazoles; Piperidines; Purines and purine derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Aminopyrimidines and derivatives; Diazines; Imidazopyrimidines; Substituted imidazoles; N-substituted imidazoles; Amines; 6-aminopurines; 6-alkylaminopurines; Imidolactams; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 396.217 662 11.041 731131364295841860 731117884809309882 8146 +2 C19H13NO3 [M + Na]+ C19H13NNaO3+ Alkaloids 0.666 Anthranilic acid alkaloids 0.354 Acridone alkaloids 0.640 Organoheterocyclic compounds 0.966 Quinolines and derivatives 0.587 Benzoquinolines 0.444 Acridines 0.206 Acridones 0.504 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Quinolones and derivatives; Pyridines and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Quinolines and derivatives; Hydroquinolones; Acridones; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 326.079 662 11.041 731131461331065737 731117884738006706 8144 +1 C22H18O6 [M + H]+ C22H19O6+ Shikimates and Phenylpropanoids 0.999 Isoflavonoids 0.823 Isoflavones 0.344 Phenylpropanoids and polyketides 0.957 Isoflavonoids 0.957 Isoflav-2-enes 0.746 Isoflavones 0.765 Isoflavones 0.765 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Benzodioxoles; Organooxygen compounds; Pyranones and derivatives; Isoflavones; Acetals; Phenol ethers; Benzenoids; Isoflavonoids; Isoflav-2-enes; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 379.118 662 11.041 731131467853208467 731117884771561142 8145 +1 C35H42N2O7 [M + H]+ C35H43N2O7+ Amino acids and Peptides 0.297 Macrolides 0.119 Isoquinoline alkaloids 0.017 Organic acids and derivatives 0.968 Carboxylic acids and derivatives 0.896 Amino acids, peptides, and analogues 0.620 Amino acids and derivatives 0.621 Amino acids and derivatives 0.621 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 603.307 663 11.042 731131369983318170 731117884884807358 8147 +1 C24H33NO7 [M + H]+ C24H34NO7+ Alkaloids 0.979 Tyrosine alkaloids 0.960 Isoquinoline alkaloids 0.525 Benzenoids 0.956 Phenol ethers 0.924 Anisoles 0.920 Anisoles 0.920 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Dialkyl ethers; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 448.234 663 11.045 731131395564378456 731117884922556098 8149 +1 C27H29NO6 [M + H]+ C27H30NO6+ Shikimates and Phenylpropanoids 0.944 Coumarins 0.579 Simple coumarins 0.596 Phenylpropanoids and polyketides 0.856 Coumarins and derivatives 0.675 Coumarins and derivatives 0.675 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Coumarins and derivatives; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Pyranones and derivatives; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 464.207 663 11.046 731131475633642479 731117884960304838 8150 +4 C17H22ClN3O2 [M + H]+ C17H23ClN3O2+ Alkaloids 0.674 Small peptides 0.244 Aminoacids 0.038 Organic acids and derivatives 0.835 Carboxylic acids and derivatives 0.757 Amino acids, peptides, and analogues 0.628 Amino acids and derivatives 0.628 Amino acids and derivatives 0.628 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Halobenzenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Aryl chlorides; Carboxylic acid derivatives; Chlorobenzenes; Organochlorides; Tertiary carboxylic acid amides; Benzene and substituted derivatives; Diazinanes; Benzenoids; Amines; Tertiary amines; Aryl halides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 336.148 663 11.048 731131366585931883 731117884998053578 8151 +1 C30H34N2O5 [M + H]+ C30H35N2O5+ Alkaloids 0.626 Tyrosine alkaloids 0.692 Isoquinoline alkaloids 0.341 Organoheterocyclic compounds 0.932 Benzopyrans 0.535 1-benzopyrans 0.568 1-benzopyrans 0.568 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; 1-benzopyrans; Aralkylamines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 503.255 663 11.048 731131479676951579 731117885035802318 8152 +1 C22H26O7 [M + Na]+ C22H26NaO7+ Polyketides 0.576 Chromanes 0.483 Azaphilones 0.692 Benzenoids 0.936 Phenol ethers 0.695 Anisoles 0.682 Anisoles 0.682 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 425.158 663 11.049 731131507992697973 731117885077745362 8153 +1 C39H42N2O6 [M + H]+ C39H43N2O6+ Alkaloids 0.990 Lysine alkaloids 0.808 Piperidine alkaloids 0.882 Organic acids and derivatives 0.961 Carboxylic acids and derivatives 0.943 Amino acids, peptides, and analogues 0.585 Amino acids and derivatives 0.585 Amino acids and derivatives 0.585 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 635.312 663 11.050 731131516276448400 731117885115494102 8154 +1 C25H40O5 [M + H]+ C25H41O5+ Terpenoids 0.424 Sesquiterpenoids 0.265 Fatty alcohols 0.065 Lipids and lipid-like molecules 0.827 Fatty Acyls 0.683 Fatty acid esters 0.577 Fatty acid esters 0.577 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 421.296 663 11.051 731131389591689514 731117885153242842 8155 +1 C25H40O5 [M + Na]+ C25H40NaO5+ Terpenoids 0.943 Steroids 0.894 Cholane steroids 0.697 Lipids and lipid-like molecules 0.914 Steroids and steroid derivatives 0.902 Steroid esters 0.563 Steroid esters 0.563 Organic compounds; Lipids and lipid-like molecules; Benzoic acids and derivatives; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Steroid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 443.278 663 11.051 731131390967421259 731117885190991582 8156 +1 C39H42N2O6 [M + Na]+ C39H42N2NaO6+ Alkaloids 0.529 Tyrosine alkaloids 0.351 Cytochalasan alkaloids 0.171 Benzenoids 0.948 Benzene and substituted derivatives 0.774 Benzene and substituted derivatives 0.774 Organic compounds; Ketones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 657.294 663 11.051 731131390539602228 731117885228740322 8157 +1 C16H30O [M + H]+ C16H31O+ Fatty acids 0.973 Fatty acyls 0.986 Fatty alcohols 0.963 Lipids and lipid-like molecules 0.599 Fatty Acyls 0.499 Fatty alcohols 0.657 Long-chain fatty alcohols 0.735 Long-chain fatty alcohols 0.735 Organic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Organooxygen compounds; Fatty alcohols; Carbonyl compounds; Long-chain fatty alcohols; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 239.237 663 11.052 731131366694983797 731117885266489062 8158 +1 C27H47NO5 [M + H]+ C27H48NO5+ Fatty acids 0.763 Linear polyketides 0.193 Sphingoid bases 0.094 Lipids and lipid-like molecules 0.811 Fatty Acyls 0.818 Fatty amides 0.513 Fatty amides 0.513 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 466.353 663 11.052 731131369236732046 731117885379735282 8161 +1 C16H32O2 [M + H]+ C16H33O2+ Fatty acids 0.907 Fatty esters 0.772 Wax monoesters 0.792 Lipids and lipid-like molecules 0.916 Fatty Acyls 0.878 Fatty acid esters 0.591 Fatty acid esters 0.591 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 257.248 663 11.052 731131516473580699 731117885304237802 8159 +1 C25H40O5 [M - H2O + H]+ C25H39O4+ Terpenoids 0.723 Sesquiterpenoids 0.149 Fatty alcohols 0.036 Lipids and lipid-like molecules 0.916 Fatty Acyls 0.756 Fatty acid esters 0.742 Fatty acid esters 0.742 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 403.285 663 11.052 731131516649741470 731117885341986542 8160 +1 C24H30O8 [M + H]+ C24H31O8+ Shikimates and Phenylpropanoids 0.973 Lignans 0.986 Furanoid lignans 0.501 Lignans, neolignans and related compounds 0.646 Furanoid lignans 0.533 Furanoid lignans 0.533 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 447.201 663 11.053 731131372999022800 731117885589450486 8162 +1 C22H26O7 [M + K]+ C22H26KO7+ Shikimates and Phenylpropanoids 0.932 Flavonoids 0.252 Flavanones 0.083 Organoheterocyclic compounds 0.762 Benzopyrans 0.502 1-benzopyrans 0.502 1-benzopyrans 0.502 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 441.132 663 11.054 731131399184062852 731117885627199226 8164 +1 C13H13NO [M + H]+ C13H14NO+ Alkaloids 0.967 Tyrosine alkaloids 0.350 Pyridine alkaloids 0.324 Benzenoids 0.979 Benzene and substituted derivatives 0.912 Benzene and substituted derivatives 0.912 Organic compounds; Organoheterocyclic compounds; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 200.107 663 11.055 731131517044006051 731117885744639750 8167 +1 C36H34N8O7S [M + H]+ C36H35N8O7S+ Amino acids and Peptides 0.416 Oligopeptides 0.541 Cyclamides 0.194 Organic acids and derivatives 0.987 Carboxylic acids and derivatives 0.934 Amino acids, peptides, and analogues 0.685 Amino acids and derivatives 0.680 Amino acids and derivatives 0.680 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Sulfonyls; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 723.237 663 11.055 731132426444616701 731117885702696706 8166 +2 C18H18FN3O5 [M + K]+ C18H18FKN3O5+ Alkaloids 0.162 Ornithine alkaloids 0.052 Acridone alkaloids 0.007 Organic acids and derivatives 0.984 Carboxylic acids and derivatives 0.976 Amino acids, peptides, and analogues 0.903 Amino acids and derivatives 0.904 Amino acids 0.560 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Halobenzenes; Pyridines and derivatives; Oxazinanes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Morpholines; Aryl fluorides; Fluorobenzenes; Monocarboxylic acids and derivatives; Fluoroquinolones; Carboxylic acids; Pyridinecarboxylic acids and derivatives; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Pyridinecarboxylic acids; Benzenoids; Amines; Tertiary amines; Tertiary alkylarylamines; Aryl halides; Vinylogous amides; Dialkylarylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 414.085 663 11.057 731131431824136698 731117885786582794 8168 +1 C14H13NO2 [M + H]+ C14H14NO2+ Alkaloids 0.520 Phenylpropanoids (C6-C3) 0.467 Cinnamic acid amides 0.119 Benzenoids 0.993 Phenol ethers 0.923 Anisoles 0.917 Anisoles 0.917 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 228.102 663 11.058 731131438430165616 731117885866274578 8170 +1 C16H24N2O3 [M + Na]+ C16H24N2NaO3+ Alkaloids 0.998 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 315.169 663 11.058 731131440166607499 731117885824331534 8169 +1 C33H38N4O7 [M + H]+ C33H39N4O7+ Amino acids and Peptides 0.880 Oligopeptides 0.838 Cyclic peptides 0.357 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.996 Amino acids, peptides, and analogues 0.975 Peptides 0.684 Peptides 0.684 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Lactams; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 603.282 664 11.059 731131433074039310 731117885904023318 8171 +1 C24H38N12O12 [M + K]+ C24H38KN12O12+ Carbohydrates 0.563 Oligopeptides 0.489 Purine nucleosides 0.227 Organic acids and derivatives 0.939 Carboxylic acids and derivatives 0.801 Amino acids, peptides, and analogues 0.729 Amino acids and derivatives 0.720 Amino acids and derivatives 0.720 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Primary amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 725.238 664 11.059 731131660673753046 731117885945966362 8172 +1 C27H24O6 [M + H]+ C27H25O6+ Shikimates and Phenylpropanoids 0.998 Isoflavonoids 0.296 Oligomeric stibenes 0.339 Benzenoids 0.999 Phenol ethers 0.508 Phenol ethers 0.508 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzenediols; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 445.165 664 11.059 731131431870274049 731117885983715102 8173 +1 C22H26O7 [M + H]+ C22H27O7+ Shikimates and Phenylpropanoids 0.996 Lignans 0.997 Furanoid lignans 0.716 Lignans, neolignans and related compounds 0.882 Furanoid lignans 0.708 Tetrahydrofuran lignans 0.452 7,7'-epoxylignans 0.622 7,7'-epoxylignans 0.622 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 403.176 664 11.059 731131452300729092 731117886025658146 8174 +2 C12H29N3O2Si [M + K]+ C12H29KN3O2Si+ Alkaloids 0.686 Small peptides 0.406 Piperidine alkaloids 0.581 Organoheterocyclic compounds 0.944 Piperidines 0.822 N-acylpiperidines 0.512 N-acylpiperidines 0.512 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Organometallic compounds; Carboxylic acid amides; Carboxylic acid derivatives; Organometalloid compounds; Carbonyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 314.166 664 11.060 731131437977180762 731117886101155626 8176 +1 C20H27NO4 [M + H]+ C20H28NO4+ Alkaloids 0.465 Lysine alkaloids 0.737 Piperidine alkaloids 0.831 Organoheterocyclic compounds 0.997 Benzodioxoles 0.987 Benzodioxoles 0.987 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 346.202 664 11.060 731131504570145887 731117886063406886 8175 +1 C13H22N2O8 [M + H]+ C13H23N2O8+ Carbohydrates 0.730 Aminosugars and aminoglycosides 0.606 Aminosugars 0.273 Organic acids and derivatives 0.969 Carboxylic acids and derivatives 0.948 Amino acids, peptides, and analogues 0.748 Amino acids and derivatives 0.743 Amino acids 0.719 Organic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Branched fatty acids; Hydroxy fatty acids; Amino acids and derivatives; Monoalkylamines; Carboxylic acid amides; Amino fatty acids; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; Carboxylic acids; Monosaccharides; Secondary alcohols; Carbonyl compounds; Polyols; Amines; Primary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 335.145 664 11.060 731131521473191096 731117886180847410 8178 +3 C13H14I3NO3 [M + K]+ C13H14I3KNO3+ Fatty acids 0.234 Small peptides 0.037 Halogenated fatty acids 0.031 Benzenoids 0.950 Benzene and substituted derivatives 0.925 Anilides 0.683 Anilides 0.683 Organic compounds; Halobenzenes; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Anilides; Organooxygen compounds; Carboxylic acid amides; Alkyl iodides; Aryl iodides; Carboxylic acid derivatives; Iodobenzenes; Organoiodides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl halides; N-arylamides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 651.774 664 11.061 731131402703083929 731117886260539190 8179 +1 C38H38N2O8 [M + H]+ C38H39N2O8+ Alkaloids 0.764 Tyrosine alkaloids 0.170 Simple coumarins 0.094 Organoheterocyclic compounds 0.983 Benzopyrans 0.631 1-benzopyrans 0.650 1-benzopyrans 0.650 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Pyranones and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; 1-benzopyrans; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 651.272 664 11.062 731131811924550562 731117886302482234 8181 +1 C15H16O2 [M + H]+ C15H17O2+ Terpenoids 0.995 Sesquiterpenoids 0.957 Germacrane sesquiterpenoids 0.321 Lipids and lipid-like molecules 0.637 Prenol lipids 0.626 Terpene lactones 0.618 Terpene lactones 0.618 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Gamma butyrolactones; Terpene lactones; Sesquiterpenoids; Carbonyl compounds; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 229.123 664 11.063 731131408331839919 731117886474448714 8185 +1 C19H21NO3 [M + H]+ C19H22NO3+ Alkaloids 0.998 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Alkaloids and derivatives 0.511 Alkaloids and derivatives 0.511 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 312.160 664 11.063 731131439558433404 731117886524780366 8186 +1 C14H10O3 [M + H]+ C14H11O3+ Shikimates and Phenylpropanoids 0.960 Styrylpyrones 0.308 Kavalactones and derivatives 0.309 Organoheterocyclic compounds 0.980 Benzodioxoles 0.983 Benzodioxoles 0.983 Organic compounds; Organoheterocyclic compounds; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 227.071 664 11.063 731131442049850002 731117886608666454 8188 +1 C22H26O7 [M + H3N + H]+ C22H30NO7+ Shikimates and Phenylpropanoids 0.996 Lignans 0.991 Furofuranoid lignans 0.686 Lignans, neolignans and related compounds 0.827 Furanoid lignans 0.854 Furofuran lignans 0.586 Furofuran lignans 0.586 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Acetals; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 420.202 664 11.063 731131447187872450 731117886692552542 8190 +1 C21H22O4 [M + H]+ C21H23O4+ Shikimates and Phenylpropanoids 0.995 Lignans 0.823 Furanoid lignans 0.075 Organoheterocyclic compounds 0.989 Benzodioxoles 0.954 Benzodioxoles 0.954 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Benzodioxoles; Organooxygen compounds; Acetals; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 339.159 664 11.063 731131460047608688 731117886650609498 8189 +1 C26H37NO8 [M + H]+ C26H38NO8+ Polyketides 0.718 Cyclic polyketides 0.772 Isoquinoline alkaloids 0.076 Benzenoids 0.775 Phenol ethers 0.664 Anisoles 0.633 Anisoles 0.633 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 492.260 664 11.069 731131543673642321 731117886734495586 8191 +1 C19H18O4 [M + H]+ C19H19O4+ Shikimates and Phenylpropanoids 1.000 Coumarins 0.987 Simple coumarins 0.966 Phenylpropanoids and polyketides 0.996 Isoflavonoids 0.797 Isoflav-3-enes 0.647 Isoflav-3-enones 0.645 Isoflav-3-enones 0.645 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Benzopyrans; Alkyl aryl ethers; Phenols; Coumarins and derivatives; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Pyranones and derivatives; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Isoflavonoids; Isoflav-3-enes; Isoflav-3-enones; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 311.128 664 11.070 731131416904997306 731117886772244326 8192 +1 C12H14O4 [M + H]+ C12H15O4+ Shikimates and Phenylpropanoids 0.728 Phenylpropanoids (C6-C3) 0.989 Cinnamic acids and derivatives 0.947 Benzenoids 0.998 Phenol ethers 0.990 Anisoles 0.987 Anisoles 0.987 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 223.097 664 11.070 731131447749909203 731117886809993066 8193 +1 C27H37NO6 [M + H]+ C27H38NO6+ Alkaloids 0.794 Tyrosine alkaloids 0.693 Open-chain polyketides 0.263 Organic acids and derivatives 0.692 Carboxylic acids and derivatives 0.749 Amino acids, peptides, and analogues 0.665 Amino acids and derivatives 0.664 Amino acids and derivatives 0.664 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; 1,2-aminoalcohols; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Alkanolamines; Aralkylamines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 472.270 664 11.072 731131423385197008 731117886885490542 8194 +1 C36H37N3O6 [M + H]+ C36H38N3O6+ Amino acids and Peptides 0.602 Phenylpropanoids (C6-C3) 0.292 Cinnamic acid amides 0.104 Organic acids and derivatives 0.994 Carboxylic acids and derivatives 0.988 Amino acids, peptides, and analogues 0.550 Amino acids and derivatives 0.546 Amino acids and derivatives 0.546 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Styrenes; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 608.277 664 11.074 731131428795849196 731117886923239282 8196 +1 C27H41NO8 [M + H]+ C27H42NO8+ Polyketides 0.529 Cyclic polyketides 0.575 3-Spirotetramic acids 0.108 Benzenoids 0.686 Benzenoids 0.686 Organic compounds; Organoheterocyclic compounds; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzenoids; Amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 508.291 664 11.074 731131436534340154 731117886960988022 8197 +1 C25H38O6 [M + H]+ C25H39O6+ Terpenoids 0.772 Diterpenoids 0.356 Colensane and Clerodane diterpenoids 0.070 Phenylpropanoids and polyketides 0.688 Cinnamic acids and derivatives 0.879 Hydroxycinnamic acids and derivatives 0.866 Coumaric acids and derivatives 0.807 Coumaric acids and derivatives 0.807 Organic compounds; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alcohols and polyols; Phenols; Catechols; Prenol lipids; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Benzenediols; Hydroxycinnamic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 435.275 665 11.076 731131438103009893 731117886998736762 8198 +1 C25H35NO8 [M + H]+ C25H36NO8+ Alkaloids 0.584 Tyrosine alkaloids 0.759 Isoquinoline alkaloids 0.111 Benzenoids 0.975 Phenol ethers 0.945 Anisoles 0.925 Anisoles 0.925 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 478.244 665 11.076 731131592918965831 731117887040679806 8199 +1 C24H30O8 [M + K]+ C24H30KO8+ Polyketides 0.478 Diterpenoids 0.180 Depsides and depsidones 0.136 Benzenoids 0.700 Phenols 0.507 Phenols 0.507 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Alcohols and polyols; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 485.158 665 11.077 731131442095987356 731117887078428546 8200 +1 C23H30O6 [M + H]+ C23H31O6+ Shikimates and Phenylpropanoids 0.989 Lignans 0.998 Furanoid lignans 0.813 Lignans, neolignans and related compounds 0.889 Furanoid lignans 0.675 Tetrahydrofuran lignans 0.435 7,7'-epoxylignans 0.610 7,7'-epoxylignans 0.610 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 7,7'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 403.212 665 11.079 731131513357212800 731117887128760198 8201 +1 C16H39NO3Si2 [M + H]+ C16H40NO3Si2+ Fatty acids 0.455 Monoterpenoids 0.236 Open-chain polyketides 0.406 Benzenoids 0.522 Benzenoids 0.522 Organic compounds; Organonitrogen compounds; Organooxygen compounds; Organometallic compounds; Organometalloid compounds; Benzenoids; Amines; Organic salts; Organic metalloid salts; Organic metal salts; Hydrocarbon derivatives; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 350.255 665 11.079 731131445128469173 731117887221034894 8203 +1 C24H30O8 [M + Na]+ C24H30NaO8+ Shikimates and Phenylpropanoids 0.996 Lignans 0.996 Furanoid lignans 0.590 Lignans, neolignans and related compounds 0.932 Furanoid lignans 0.541 Furanoid lignans 0.541 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 469.184 665 11.079 731131622300065579 731117887170703242 8202 +1 C25H37NO8 [M + H]+ C25H38NO8+ Polyketides 0.612 Linear polyketides 0.793 Open-chain polyketides 0.435 Benzenoids 0.671 Phenol ethers 0.623 Anisoles 0.590 Anisoles 0.590 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dialkyl ethers; Carbonyl compounds; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 480.260 665 11.079 731131520433003688 731117887267172242 8204 +1 C43H54N2O6 [M + H]+ C43H55N2O6+ Fatty acids 0.663 Glycerolipids 0.303 Diacylglycerols 0.084 Lipids and lipid-like molecules 0.954 Fatty Acyls 0.739 Fatty Acyls 0.739 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 695.405 665 11.081 731131453701626650 731117887304920982 8205 +1 C25H38O6 [M + Na]+ C25H38NaO6+ Terpenoids 0.240 Aromatic polyketides 0.054 Cinnamic acids and derivatives 0.065 Benzenoids 0.773 Phenol ethers 0.526 Phenol ethers 0.526 Organic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 457.257 665 11.082 731131455958162235 731117887380418458 8206 +1 C33H56O14 [M + Na]+ C33H56NaO14+ Fatty acids 1.000 Glycerolipids 1.000 Glycosyldiacylglycerols 0.966 Lipids and lipid-like molecules 0.999 Glycerolipids 0.992 Glycosylglycerols 1.000 Glycosyldiradylglycerols 0.640 Glycosyldiradylglycerols 0.640 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Glycerolipids; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Lineolic acids and derivatives; Glycosylglycerols; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Glycosyldiradylglycerols; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 699.357 665 11.083 731131454330772272 731117887422361502 8208 +1 C33H36N2O6 [M + H]+ C33H37N2O6+ Alkaloids 0.922 Lysine alkaloids 0.598 Piperidine alkaloids 0.810 Organic acids and derivatives 0.922 Carboxylic acids and derivatives 0.894 Amino acids, peptides, and analogues 0.569 Amino acids and derivatives 0.570 Amino acids and derivatives 0.570 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 557.266 665 11.083 731131767754334746 731117888454160290 8209 +1 C21H36O4 [M + H]+ C21H37O4+ Fatty acids 0.999 Glycerolipids 0.973 Monoacylglycerols 0.978 Lipids and lipid-like molecules 0.998 Fatty Acyls 0.978 Lineolic acids and derivatives 0.700 Lineolic acids and derivatives 0.700 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Glycerolipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Lineolic acids and derivatives; Carboxylic acid derivatives; Monoacylglycerols; Monocarboxylic acids and derivatives; Carboxylic acid esters; 1-monoacylglycerols; Secondary alcohols; Carbonyl compounds; Polyols; 1,2-diols; Monoradylglycerols; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 353.269 665 11.083 731131478271859728 731117888496103334 8210 +1 C22H26O6 [M + H]+ C22H27O6+ Shikimates and Phenylpropanoids 0.968 Lignans 0.954 Neolignans 0.441 Lignans, neolignans and related compounds 0.669 Lignans, neolignans and related compounds 0.669 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 387.181 665 11.084 731131485351844902 731117888538046378 8211 +1 C27H44O8 [M + H]+ C27H45O8+ Fatty acids 0.617 Glycerolipids 0.204 Fatty acyl glycosides of mono- and disaccharides 0.060 Lipids and lipid-like molecules 0.969 Prenol lipids 0.457 Terpene glycosides 0.424 Diterpene glycosides 0.520 Diterpene glycosides 0.520 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hexoses; Monosaccharides; Diterpenoids; Acetals; Secondary alcohols; Diterpene glycosides; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 497.312 665 11.084 731131534894963971 731117888579989422 8212 +2 C25H25N5O5S [M + K]+ C25H25KN5O5S+ Shikimates and Phenylpropanoids 0.325 Flavonoids 0.056 Isoquinoline alkaloids 0.040 Benzenoids 0.994 Phenol ethers 0.952 Anisoles 0.940 Anisoles 0.940 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Thioethers; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Sulfenyl compounds; Alkylarylthioethers; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Aryl thioethers; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 546.119 665 11.084 731131797533893422 731117888621932466 8213 +1 C24H30O8 [M + H3N + H]+ C24H34NO8+ Shikimates and Phenylpropanoids 0.998 Lignans 0.999 Dibenzocyclooctadienes lignans 0.851 Lignans, neolignans and related compounds 0.971 Furanoid lignans 0.627 Furanoid lignans 0.627 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Acetals; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 464.228 665 11.084 731131472706018238 731117888710012854 8214 +2 C33H56O14 [M + H3N + H]+ C33H60NO14+ Fatty acids 1.000 Glycerolipids 0.999 Glycosyldiacylglycerols 0.719 Lipids and lipid-like molecules 0.997 Glycerolipids 0.963 Glycosylglycerols 0.993 Glycosylglycerols 0.993 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Glycerolipids; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Lineolic acids and derivatives; Glycosylglycerols; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Disaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 694.402 665 11.085 731131809315693426 731117888772927418 8216 +1 C18H16O5 [M + H]+ C18H17O5+ Shikimates and Phenylpropanoids 0.997 Coumarins 0.912 Furocoumarins 0.425 Phenylpropanoids and polyketides 0.894 Isoflavonoids 0.381 Isoflav-3-enes 0.484 Isoflav-3-enones 0.521 Isoflav-3-enones 0.521 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Coumarins and derivatives; Ethers; Phenylpropanoids and polyketides; Benzodioxoles; Organooxygen compounds; Pyranones and derivatives; Acetals; Phenol ethers; Benzenoids; Isoflav-3-enones; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 313.107 665 11.085 731131459938556773 731117888814870462 8217 +1 C22H24O5 [M + H]+ C22H25O5+ Shikimates and Phenylpropanoids 0.969 Lignans 0.554 Dibenzocyclooctadienes lignans 0.142 Benzenoids 0.994 Phenol ethers 0.877 Anisoles 0.895 Anisoles 0.895 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Phenol ethers; Benzenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 369.170 665 11.085 731131541949783354 731117888856813506 8218 +1 C31H43N7O7 [M + Na]+ C31H43N7NaO7+ Amino acids and Peptides 0.888 Oligopeptides 0.966 Cyclic peptides 0.336 Organic acids and derivatives 0.992 Carboxylic acids and derivatives 0.962 Amino acids, peptides, and analogues 0.943 Amino acids and derivatives 0.932 Alpha amino acids and derivatives 0.906 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 648.313 665 11.085 731131557649063318 731117888932310982 8219 +1 C35H43N3O6 [M + H]+ C35H44N3O6+ Alkaloids 0.847 Tyrosine alkaloids 0.192 Piperidine alkaloids 0.157 Organic acids and derivatives 0.789 Carboxylic acids and derivatives 0.705 Amino acids, peptides, and analogues 0.608 Amino acids and derivatives 0.608 Amino acids and derivatives 0.608 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Benzopyrans; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; 1-benzopyrans; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 602.323 665 11.086 731131505547418730 731117888970059722 8221 +1 C21H20O4 [M + H]+ C21H21O4+ Shikimates and Phenylpropanoids 0.989 Lignans 0.681 Arylnaphthalene and aryltetralin lignans 0.094 Lignans, neolignans and related compounds 0.621 Lignans, neolignans and related compounds 0.621 Organic compounds; Organoheterocyclic compounds; Furans; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Phenol ethers; Benzenoids; 2-arylbenzofuran flavonoids; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 337.144 665 11.086 731131467962260390 731117889020391374 8222 +1 C31H43N7O7 [M + H]+ C31H44N7O7+ Amino acids and Peptides 0.753 Oligopeptides 0.914 Cyclic peptides 0.513 Organic acids and derivatives 0.996 Carboxylic acids and derivatives 0.988 Amino acids, peptides, and analogues 0.955 Peptides 0.544 Peptides 0.544 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 626.331 665 11.088 731131502577851476 731117889058140114 8223 +1 C21H22O5 [M + H]+ C21H23O5+ Shikimates and Phenylpropanoids 0.857 Coumarins 0.405 Pyranocoumarins 0.169 Benzenoids 0.995 Phenol ethers 0.867 Anisoles 0.881 Anisoles 0.881 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 355.154 665 11.089 731131541182225711 731117889108471766 8224 +1 C27H36O3 [M + H]+ C27H37O3+ Terpenoids 0.984 Triterpenoids 0.284 Apocarotenoids (β-) 0.118 Lipids and lipid-like molecules 0.969 Steroids and steroid derivatives 0.386 Oxosteroids 0.405 3-oxosteroids 0.659 3-oxosteroids 0.659 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Unsaturated fatty acids; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; 3-oxosteroids; Medium-chain fatty acids; Cyclic ketones; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 409.274 665 11.089 731131573298011608 731117889158803418 8225 +1 C25H38O6 [M - H2O + H]+ C25H37O5+ Terpenoids 0.802 Diterpenoids 0.368 Colensane and Clerodane diterpenoids 0.087 Phenylpropanoids and polyketides 0.761 Cinnamic acids and derivatives 0.918 Hydroxycinnamic acids and derivatives 0.908 Coumaric acids and derivatives 0.855 Coumaric acids and derivatives 0.855 Organic compounds; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alcohols and polyols; Phenols; Catechols; Prenol lipids; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Benzenediols; Hydroxycinnamic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 417.264 665 11.089 731131461217819520 731117889200746462 8226 +1 C20H20O5 [M + H]+ C20H21O5+ Shikimates and Phenylpropanoids 0.993 Lignans 0.680 Neolignans 0.167 Phenylpropanoids and polyketides 0.584 2-arylbenzofuran flavonoids 0.557 2-arylbenzofuran flavonoids 0.557 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Ethers; Phenylpropanoids and polyketides; Benzodioxoles; Organooxygen compounds; Benzenoids; 2-arylbenzofuran flavonoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 341.139 665 11.090 731131536811760921 731117889242689506 8227 +1 C21H24O6 [M + H]+ C21H25O6+ Shikimates and Phenylpropanoids 0.966 Lignans 0.835 Dibenzylbutane lignans 0.115 Benzenoids 0.993 Phenol ethers 0.822 Anisoles 0.693 Anisoles 0.693 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 373.165 666 11.092 731131474954165213 731117889288826854 8228 +1 C16H28O [M + H]+ C16H29O+ Fatty acids 0.630 Fatty acyls 0.720 Fatty alcohols 0.457 Lipids and lipid-like molecules 0.502 Lipids and lipid-like molecules 0.502 Organic compounds; Lipids and lipid-like molecules; Organooxygen compounds; Carbonyl compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 237.222 666 11.093 731131485498645563 731117889364324334 8230 +2 C14H22N6O5 [M + H]+ C14H23N6O5+ Amino acids and Peptides 0.450 Nucleosides 0.429 Tripeptides 0.127 Organoheterocyclic compounds 0.969 Azoles 0.691 Azoles 0.691 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Amines; Primary amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 355.174 666 11.093 731131544487337309 731117889402073074 8231 +1 C38H53N3O3 [M + H]+ C38H54N3O3+ Alkaloids 0.893 Pseudoalkaloids (transamidation) 0.742 Steroidal alkaloids 0.679 Lipids and lipid-like molecules 0.619 Steroids and steroid derivatives 0.566 Steroids and steroid derivatives 0.566 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Steroids and steroid derivatives; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 600.414 666 11.093 731131522731482319 731117889439821814 8232 +1 C18H19NO3 [M + H]+ C18H20NO3+ Alkaloids 0.649 Lysine alkaloids 0.895 Piperidine alkaloids 0.812 Organoheterocyclic compounds 0.998 Benzodioxoles 0.956 Benzodioxoles 0.956 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; N-acylpyrrolidines; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 298.144 666 11.094 731131494503816254 731117889477570554 8233 +1 C20H25NO4 [M + H]+ C20H26NO4+ Alkaloids 0.991 Lysine alkaloids 0.385 Isoquinoline alkaloids 0.322 Alkaloids and derivatives 0.741 Amaryllidaceae alkaloids 0.142 Lycorine-type amaryllidaceae alkaloids 0.538 Lycorine-type amaryllidaceae alkaloids 0.538 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Ethers; Organic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Aralkylamines; Organic oxides; Lycorine-type amaryllidaceae alkaloids; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 344.186 666 11.094 731131500291955785 731117889519513598 8234 +1 C27H45NO6 [M + H]+ C27H46NO6+ Fatty acids 0.911 Fatty amides 0.268 Open-chain polyketides 0.122 Lipids and lipid-like molecules 0.913 Fatty Acyls 0.879 Fatty amides 0.649 N-acyl amines 0.619 N-acyl amines 0.619 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Carboxylic acid esters; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 480.333 666 11.095 731131458889980762 731117889595011078 8236 +1 C16H26 [M + H]+ C16H27+ Terpenoids 0.966 Sesquiterpenoids 0.893 Caryophyllane sesquiterpenoids 0.185 Lipids and lipid-like molecules 0.801 Prenol lipids 0.709 Sesquiterpenoids 0.531 Sesquiterpenoids 0.531 Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Sesquiterpenoids; Hydrocarbons; Olefins; Cyclic olefins; Polycyclic hydrocarbons; Unsaturated hydrocarbons; Unsaturated aliphatic hydrocarbons; Branched unsaturated hydrocarbons; Chemical entities 219.211 666 11.096 731131544822881640 731117889632759818 8237 +2 C21H19N3O5 [M + H]+ C21H20N3O5+ Shikimates and Phenylpropanoids 0.355 Coumarins 0.286 Simple coumarins 0.274 Benzenoids 0.999 Phenol ethers 0.831 Anisoles 0.851 Anisoles 0.851 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 394.139 666 11.097 731131815506486202 731117889670508558 8238 +1 C15H22O [M - H2O + H]+ C15H21+ Terpenoids 0.993 Sesquiterpenoids 0.897 Humulane sesquiterpenoids 0.185 Lipids and lipid-like molecules 0.769 Prenol lipids 0.799 Sesquiterpenoids 0.518 Sesquiterpenoids 0.518 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 201.164 666 11.097 731131545523330414 731117889708257298 8239 +1 C18H28N2O2 [M + H]+ C18H29N2O2+ Terpenoids 0.222 Lysine alkaloids 0.296 Quinolizidine alkaloids 0.215 Organic acids and derivatives 0.994 Carboxylic acids and derivatives 0.988 Amino acids, peptides, and analogues 0.821 Amino acids and derivatives 0.821 Amino acids and derivatives 0.821 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Furans; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monoterpenoids; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 305.223 666 11.099 731131639123418968 731117889746006038 8240 +1 C28H23NO7 [M + H]+ C28H24NO7+ Alkaloids 0.933 Lysine alkaloids 0.173 Piperidine alkaloids 0.253 Organoheterocyclic compounds 0.999 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 486.155 666 11.099 731131663290998764 731117889783754778 8241 +1 C28H28N2O4 [M + H]+ C28H29N2O4+ Alkaloids 0.627 Tryptophan alkaloids 0.294 Cinnamic acid amides 0.170 Organoheterocyclic compounds 0.901 Piperidines 0.895 Phenylpiperidines 0.592 Phenylpiperidines 0.592 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Phenylpiperidines; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 457.213 666 11.100 731131561759481271 731117889859252258 8243 +1 C34H43N3O6 [M + H]+ C34H44N3O6+ Alkaloids 0.767 Tyrosine alkaloids 0.041 Isoquinoline alkaloids 0.048 Organic acids and derivatives 0.965 Carboxylic acids and derivatives 0.944 Amino acids, peptides, and analogues 0.903 Amino acids and derivatives 0.903 Amino acids and derivatives 0.903 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 590.323 666 11.100 731131602578448054 731117889897000998 8244 +2 C16H26O6 [M + Na]+ C16H26NaO6+ Polyketides 0.538 Macrolides 0.690 Macrolide lactones 0.725 Lipids and lipid-like molecules 0.596 Fatty Acyls 0.597 Fatty Acyls 0.597 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Secondary alcohols; Carbonyl compounds; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 337.161 666 11.101 731131818710934513 731117889934749738 8245 +1 C12H23N7OS [M + K]+ C12H23KN7OS+ Alkaloids 0.502 Histidine alkaloids 0.281 Cyclamides 0.353 Organoheterocyclic compounds 0.985 Azoles 0.916 Azoles 0.916 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Thioethers; Amines; Sulfenyl compounds; Dialkylthioethers; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 352.131 666 11.103 731131564611608002 731117889968304174 8246 +1 C40H44N2O7 [M + H]+ C40H45N2O7+ Shikimates and Phenylpropanoids 0.491 Tyrosine alkaloids 0.240 Flavones 0.056 Organoheterocyclic compounds 0.849 Benzopyrans 0.517 Benzopyrans 0.517 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 665.323 666 11.103 731131522270108868 731117890006052914 8247 +1 C40H44N2O7 [M + Na]+ C40H44N2NaO7+ Alkaloids 0.806 Tyrosine alkaloids 0.896 Isoquinoline alkaloids 0.352 Benzenoids 0.982 Benzene and substituted derivatives 0.897 Benzoic acids and derivatives 0.570 Benzoic acids and derivatives 0.570 Organic compounds; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 687.305 666 11.103 731131531321416941 731117890043801654 8248 +1 C20H17NO6 [M + H]+ C20H18NO6+ Alkaloids 0.996 Tyrosine alkaloids 0.970 Aporphine alkaloids 0.703 Benzenoids 0.998 Phenanthrenes and derivatives 0.563 Phenanthrenes and derivatives 0.563 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Phenanthrenes and derivatives; Alkyl aryl ethers; Phenols; Anisoles; Lactams; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 368.113 666 11.103 731131606042943191 731117890081550394 8249 +2 C16H26N2O3 [M + Na]+ C16H26N2NaO3+ Alkaloids 0.995 Lysine alkaloids 0.995 Piperidine alkaloids 0.998 Organoheterocyclic compounds 1.000 Benzodioxoles 0.989 Benzodioxoles 0.989 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 317.184 666 11.105 731131785982780111 731117890123493438 8250 +1 C16H27NO5 [M + H]+ C16H28NO5+ Alkaloids 0.966 Lysine alkaloids 0.962 Piperidine alkaloids 0.944 Organoheterocyclic compounds 0.988 Benzodioxoles 0.954 Benzodioxoles 0.954 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 314.197 666 11.106 731131609201254114 731117890207379526 8252 +1 C19H23NO3 [M + Na]+ C19H23NNaO3+ Alkaloids 0.627 Lysine alkaloids 0.071 Piperidine alkaloids 0.079 Benzenoids 0.973 Phenol ethers 0.682 Phenol ethers 0.682 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 336.158 666 11.107 731131524031716570 731117890249322570 8253 +1 C33H42N2O7 [M + Na]+ C33H42N2NaO7+ Polyketides 0.664 Macrolides 0.704 Polyene macrolides 0.105 Organic acids and derivatives 0.987 Carboxylic acids and derivatives 0.948 Carboxylic acid derivatives 0.860 Carboxylic acid amides 0.655 Secondary carboxylic acid amides 0.634 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 601.292 666 11.108 731131686074458141 731117890337402962 8255 +2 C31H45N7O7 [M + H]+ C31H46N7O7+ Amino acids and Peptides 0.986 Oligopeptides 0.996 Cyclic peptides 0.908 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.991 Peptides 0.884 Oligopeptides 0.773 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Macrolactams; Alcohols and polyols; Lactams; Pyrrolidines; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Cyclic peptides; Benzene and substituted derivatives; Alpha amino acid amides; Benzenoids; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Oligopeptides; Chemical entities 628.347 667 11.110 731131528196660451 731117890429677658 8257 +1 C21H42N2O3 [M]+ C21H43N2O3+ Alkaloids 0.939 Tyrosine alkaloids 0.507 Phenylethylamines 0.537 Benzenoids 0.986 Phenol ethers 0.969 Anisoles 0.948 Anisoles 0.948 Organic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Fatty Acyls; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 371.327 667 11.110 731131609624878829 731117890391928918 8256 +1 C19H23NO3 [M + H]+ C19H24NO3+ Alkaloids 0.999 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 314.176 667 11.111 731131533913496824 731117890488397918 8258 +1 C26H37NO4 [M + H]+ C26H38NO4+ Fatty acids 0.157 Linear polyketides 0.396 Piperidine alkaloids 0.418 Lipids and lipid-like molecules 0.871 Fatty Acyls 0.857 Fatty amides 0.847 N-acyl amines 0.845 N-acyl amines 0.845 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 428.280 667 11.112 731131556373994891 731117890530340962 8259 +1 C21H30N2O3 [M + H]+ C21H31N2O3+ Alkaloids 0.998 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 359.233 667 11.112 731131535943539982 731117890572284006 8260 +1 C32H38N2O8 [M + H]+ C32H39N2O8+ Amino acids and Peptides 0.371 Macrolides 0.226 Cytochalasan alkaloids 0.113 Organic acids and derivatives 0.993 Carboxylic acids and derivatives 0.975 Amino acids, peptides, and analogues 0.549 Amino acids and derivatives 0.547 Amino acids and derivatives 0.547 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Lactones; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 579.271 667 11.113 731131818937426940 731117890610032746 8261 +1 C24H31NO3 [M + H]+ C24H32NO3+ Alkaloids 0.374 Lysine alkaloids 0.528 Piperidine alkaloids 0.783 Lipids and lipid-like molecules 0.615 Fatty Acyls 0.629 Fatty amides 0.562 N-acyl amines 0.615 N-acyl amines 0.615 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 382.238 667 11.114 731131560044010913 731117890651975790 8262 +1 C33H38N2O6 [M + H]+ C33H39N2O6+ Alkaloids 0.966 Lysine alkaloids 0.980 Piperidine alkaloids 0.992 Organoheterocyclic compounds 1.000 Benzodioxoles 0.993 Benzodioxoles 0.993 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 559.281 667 11.116 731131553358290302 731117890693918834 8263 +1 C32H38N2O8 [M + Na]+ C32H38N2NaO8+ Polyketides 0.570 Macrolides 0.619 Open-chain polyketides 0.051 Benzenoids 0.715 Benzenoids 0.715 Organic compounds; Organoheterocyclic compounds; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 601.253 667 11.117 731131647423946645 731117890731667574 8264 +1 C25H32O9 [M + H]+ C25H33O9+ Shikimates and Phenylpropanoids 0.997 Lignans 0.999 Dibenzocyclooctadienes lignans 0.999 Phenylpropanoids and polyketides 0.739 Tannins 0.975 Hydrolyzable tannins 0.979 Hydrolyzable tannins 0.979 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Tannins; Ethers; Phenylpropanoids and polyketides; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Dibenzocyclooctadiene lignans; Acetals; Tertiary alcohols; Hydrolyzable tannins; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 477.212 667 11.118 731131748020134230 731117890811359358 8266 +1 C26H31NO5 [M + H]+ C26H32NO5+ Alkaloids 0.395 Ornithine alkaloids 0.291 Pyrrolidine alkaloids 0.136 Benzenoids 0.987 Phenol ethers 0.957 Anisoles 0.906 Anisoles 0.906 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 438.228 667 11.119 731131750633185657 731117890920411266 8267 +1 C38H46N2O6 [M + H]+ C38H47N2O6+ Alkaloids 0.994 Lysine alkaloids 0.996 Piperidine alkaloids 0.999 Organoheterocyclic compounds 1.000 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 627.343 667 11.121 731131575500021231 731117890962354310 8268 +1 C40H54O4 [M + H]+ C40H55O4+ Terpenoids 1.000 Carotenoids (C40) 0.997 Carotenoids (C40, β-β) 0.623 Lipids and lipid-like molecules 0.990 Prenol lipids 0.997 Tetraterpenoids 0.913 Carotenoids 0.883 Xanthophylls 0.894 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Dialkyl ethers; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 599.411 667 11.121 731131764029792760 731117891079794826 8269 +1 C24H32O7 [M + Na]+ C24H32NaO7+ Shikimates and Phenylpropanoids 0.992 Lignans 0.990 Neolignans 0.924 Lignans, neolignans and related compounds 0.723 Lignans, neolignans and related compounds 0.723 Organic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Secondary alcohols; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Phenylpropanes; Aromatic alcohols; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 455.205 667 11.121 731131766147916292 731117891130126478 8270 +1 C26H35NO8 [M + H]+ C26H36NO8+ Alkaloids 0.707 Tyrosine alkaloids 0.920 Isoquinoline alkaloids 0.290 Benzenoids 0.974 Phenol ethers 0.919 Anisoles 0.910 Anisoles 0.910 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 490.244 667 11.122 731131618302893856 731117891172069522 8271 +1 C25H24N4O4 [M + K]+ C25H24KN4O4+ Alkaloids 0.654 Tryptophan alkaloids 0.295 Imidazole alkaloids 0.043 Benzenoids 0.993 Benzene and substituted derivatives 0.778 Benzene and substituted derivatives 0.778 Organic compounds; Organoheterocyclic compounds; Imidazoles; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acids; Benzene and substituted derivatives; Substituted imidazoles; N-substituted imidazoles; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 483.142 667 11.123 731131539215097124 731117891209818262 8272 +1 C29H44N10O6 [M + H]+ C29H45N10O6+ Amino acids and Peptides 0.587 Oligopeptides 0.550 Tripeptides 0.403 Organic acids and derivatives 0.990 Carboxylic acids and derivatives 0.975 Amino acids, peptides, and analogues 0.899 Amino acids and derivatives 0.889 Alpha amino acid amides 0.650 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 629.350 667 11.124 731131594206617181 731117891251761306 8273 +1 C21H23NO4 [M + H]+ C21H24NO4+ Alkaloids 0.712 Flavonoids 0.351 Chalcones 0.205 Organoheterocyclic compounds 0.995 Benzodioxoles 0.844 Benzodioxoles 0.844 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 354.170 667 11.124 731131572945690061 731117891289510046 8274 +1 C21H22NO4 [M + H]+ C21H23NO4+ Shikimates and Phenylpropanoids 0.752 Flavonoids 0.871 Chalcones 0.657 Benzenoids 1.000 Phenol ethers 0.927 Anisoles 0.900 Anisoles 0.900 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Acryloyl compounds; Organonitrogen compounds; Organooxygen compounds; Enones; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Alpha,beta-unsaturated carbonyl compounds; N-alkylpyrrolidines; Aryl ketones; Alpha,beta-unsaturated ketones; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 353.163 668 11.126 731131871835989322 731117891365007526 8276 +1 C14H14O3 [M + H]+ C14H15O3+ Shikimates and Phenylpropanoids 0.476 Coumarins 0.299 Pyranocoumarins 0.156 Benzenoids 0.988 Phenol ethers 0.760 Anisoles 0.763 Anisoles 0.763 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 231.102 668 11.127 731131578733829626 731117891402756266 8277 +1 C19H20FN5O [M + Na]+ C19H20FN5NaO+ Alkaloids 0.663 Tryptophan alkaloids 0.198 Carboline alkaloids 0.064 Benzenoids 0.946 Benzene and substituted derivatives 0.680 Halobenzenes 0.524 Fluorobenzenes 0.582 Fluorobenzenes 0.582 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Organofluorides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 376.153 668 11.128 731131561159695788 731117891440505006 8278 +1 C32H34N2O6 [M + H]+ C32H35N2O6+ Alkaloids 0.355 Lysine alkaloids 0.065 Piperidine alkaloids 0.124 Organoheterocyclic compounds 0.996 Benzodioxoles 0.978 Benzodioxoles 0.978 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 543.250 668 11.129 731131584463248923 731117891478253746 8279 +1 C21H26O5 [M + Na]+ C21H26NaO5+ Shikimates and Phenylpropanoids 0.997 Lignans 0.938 Furanoid lignans 0.451 Lignans, neolignans and related compounds 0.669 Lignans, neolignans and related compounds 0.669 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 381.168 668 11.129 731131592482758205 731117891553751222 8280 +1 C17H23NO [M + H]+ C17H24NO+ Fatty acids 0.807 Fatty amides 0.930 N-acyl amines 0.914 Lipids and lipid-like molecules 0.914 Fatty Acyls 0.903 Fatty amides 0.934 N-acyl amines 0.898 N-acyl amines 0.898 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 258.185 668 11.129 731131575328054756 731117891591499962 8282 +1 C20H24O4 [M + H]+ C20H25O4+ Shikimates and Phenylpropanoids 0.983 Lignans 0.662 Furanoid lignans 0.199 Benzenoids 0.996 Benzene and substituted derivatives 0.800 Methoxybenzenes 0.777 Dimethoxybenzenes 0.721 Dimethoxybenzenes 0.721 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 329.175 668 11.129 731131595393605236 731117891633443006 8283 +1 C24H28O8 [M + Na]+ C24H28NaO8+ Shikimates and Phenylpropanoids 0.857 Lignans 0.872 Depsides and depsidones 0.192 Lignans, neolignans and related compounds 0.643 Lignans, neolignans and related compounds 0.643 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Benzodioxoles; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Lignans, neolignans and related compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 467.168 668 11.129 731131593992707666 731117891671191746 8284 +2 C28H25N5O2 [M + Na]+ C28H25N5NaO2+ Alkaloids 0.555 Tryptophan alkaloids 0.450 Carboline alkaloids 0.068 Benzenoids 0.994 Benzene and substituted derivatives 0.790 Benzene and substituted derivatives 0.790 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 486.189 668 11.129 731131579610439173 731117891708940486 8285 +1 C32H34N2O6 [M + Na]+ C32H34N2NaO6+ Alkaloids 0.462 Tyrosine alkaloids 0.160 Isoquinoline alkaloids 0.050 Benzenoids 0.992 Benzene and substituted derivatives 0.919 Benzoyl derivatives 0.637 Benzoyl derivatives 0.637 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 565.232 668 11.129 731131596219883135 731117891746689226 8286 +1 C34H41N3O6 [M + H]+ C34H42N3O6+ Alkaloids 0.633 Tyrosine alkaloids 0.104 Polyamines 0.096 Organic acids and derivatives 0.943 Carboxylic acids and derivatives 0.881 Amino acids, peptides, and analogues 0.748 Amino acids and derivatives 0.747 Amino acids and derivatives 0.747 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Benzopyrans; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; 1-benzopyrans; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 588.308 668 11.129 731131637835767629 731117891784437966 8287 +1 C13H12O2 [M + H]+ C13H13O2+ Shikimates and Phenylpropanoids 0.679 Styrylpyrones 0.335 Kavalactones and derivatives 0.333 Organoheterocyclic compounds 0.993 Benzodioxoles 0.973 Benzodioxoles 0.973 Organic compounds; Organoheterocyclic compounds; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 201.091 668 11.130 731131584056401424 731117891826381010 8288 +2 C36H45N5O5 [M + Na]+ C36H45N5NaO5+ Amino acids and Peptides 0.991 Oligopeptides 0.986 Cyclic peptides 0.405 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.994 Amino acids, peptides, and analogues 0.983 Peptides 0.599 Peptides 0.599 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenethylamines; Amphetamines and derivatives; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Benzenoids; N-acylpyrrolidines; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 650.328 668 11.130 731131586627509799 731117891864129750 8289 +2 C17H21N3O4 [M + Na]+ C17H21N3NaO4+ Alkaloids 0.813 Anthranilic acid alkaloids 0.431 Imidazole alkaloids 0.129 Benzenoids 0.884 Phenol ethers 0.529 Phenol ethers 0.529 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 354.142 668 11.130 731131605422186189 731117891943821530 8290 +1 C17H16O6 [M + H]+ C17H17O6+ Shikimates and Phenylpropanoids 0.922 Lignans 0.581 Dibenzocyclooctadienes lignans 0.160 Organoheterocyclic compounds 0.909 Benzodioxoles 0.846 Benzodioxoles 0.846 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 317.102 668 11.131 731131591811669553 731117891994153182 8292 +1 C21H20O5 [M + H]+ C21H21O5+ Shikimates and Phenylpropanoids 0.975 Isoflavonoids 0.490 Isoflavones 0.263 Organoheterocyclic compounds 0.979 Benzopyrans 0.582 1-benzopyrans 0.588 1-benzopyrans 0.588 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Benzofurans; Organooxygen compounds; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 353.139 668 11.131 731131600653262485 731117892040290530 8293 +1 C21H20O5 [M + C2H3N + H]+ C23H24NO5+ Shikimates and Phenylpropanoids 0.962 Coumarins 0.205 Furocoumarins 0.214 Benzenoids 0.994 Phenol ethers 0.584 Anisoles 0.617 Anisoles 0.617 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 394.165 668 11.131 731131647193259900 731117892140953834 8295 +1 C24H28O8 [M + H]+ C24H29O8+ Shikimates and Phenylpropanoids 0.998 Lignans 0.999 Dibenzocyclooctadienes lignans 0.889 Lignans, neolignans and related compounds 0.904 Dibenzocyclooctadiene lignans 0.546 Dibenzocyclooctadiene lignans 0.546 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Dibenzocyclooctadiene lignans; Acetals; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 445.186 668 11.131 731131689585090610 731117892220645614 8296 +1 C22H24O6 [M + H]+ C22H25O6+ Shikimates and Phenylpropanoids 0.997 Lignans 0.815 Furofuranoid lignans 0.136 Lignans, neolignans and related compounds 0.560 Lignans, neolignans and related compounds 0.560 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 385.165 668 11.131 731131712641179835 731117892094816486 8294 +1 C20H20O4 [M + H]+ C20H21O4+ Shikimates and Phenylpropanoids 1.000 Lignans 0.361 2-arylbenzofurans 0.106 Lignans, neolignans and related compounds 0.809 Lignans, neolignans and related compounds 0.809 Organic compounds; Organoheterocyclic compounds; Furans; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Benzofurans; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Phenylbenzofurans; 2-phenylbenzofurans; 2-arylbenzofuran flavonoids; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 325.144 668 11.131 731131603421503169 731117892262588658 8298 +2 C24H18N2O3S [M + Na]+ C24H18N2NaO3S+ Shikimates and Phenylpropanoids 0.565 Flavonoids 0.274 Simple coumarins 0.222 Benzenoids 0.994 Benzene and substituted derivatives 0.630 Benzene and substituted derivatives 0.630 Organic compounds; Organoheterocyclic compounds; Thiazoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Morpholines; Azoles; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 437.093 668 11.131 731131610866392831 731117892300337398 8299 +1 C38H44N2O6 [M + H]+ C38H45N2O6+ Alkaloids 0.991 Lysine alkaloids 0.969 Piperidine alkaloids 0.993 Organoheterocyclic compounds 1.000 Benzodioxoles 0.988 Benzodioxoles 0.988 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 625.327 668 11.131 731131708186828944 731117892342280442 8300 +1 C13H14O3 [M + H]+ C13H15O3+ Shikimates and Phenylpropanoids 0.767 Coumarins 0.437 Simple coumarins 0.335 Benzenoids 0.985 Phenol ethers 0.738 Anisoles 0.657 Anisoles 0.657 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 219.102 668 11.131 731131596668673674 731117892384223486 8301 +1 C20H20O5 [M + Na]+ C20H20NaO5+ Shikimates and Phenylpropanoids 0.994 Flavonoids 0.960 Chalcones 0.902 Phenylpropanoids and polyketides 0.913 Linear 1,3-diarylpropanoids 0.807 Chalcones and dihydrochalcones 0.806 Chalcones and dihydrochalcones 0.806 Organic compounds; Styrenes; Ketones; Alkyl aryl ethers; Phenols; Ethers; Phenylpropanoids and polyketides; Acryloyl compounds; Benzoyl derivatives; Organooxygen compounds; Benzenediols; Enones; Chalcones and dihydrochalcones; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Alpha,beta-unsaturated carbonyl compounds; Linear 1,3-diarylpropanoids; Cinnamylphenols; Aryl ketones; Alpha,beta-unsaturated ketones; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 363.120 668 11.131 731131612493782794 731117892421972226 8302 +1 C21H23O5 [M + H]+ C21H24O5+ Shikimates and Phenylpropanoids 0.986 Lignans 0.687 Furofuranoid lignans 0.226 Lignans, neolignans and related compounds 0.524 Lignans, neolignans and related compounds 0.524 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Lignans, neolignans and related compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 2-arylbenzofuran flavonoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 356.162 668 11.131 731131644018171743 731117892497469706 8304 +2 C16H21N7O3 [M + H]+ C16H22N7O3+ Alkaloids 0.783 Pseudoalkaloids (transamidation) 0.307 Purine alkaloids 0.294 Benzenoids 0.952 Phenol ethers 0.961 Anisoles 0.895 Anisoles 0.895 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Alkyl aryl ethers; Anisoles; Lactams; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Diazines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Primary amines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 360.179 668 11.131 731131731146449194 731117892539412750 8305 +1 C14H16O3 [M + H]+ C14H17O3+ Shikimates and Phenylpropanoids 0.783 Coumarins 0.381 Pyranocoumarins 0.168 Benzenoids 0.969 Phenol ethers 0.780 Anisoles 0.780 Anisoles 0.780 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 233.117 668 11.131 731131610342104819 731117892581355794 8306 +1 C23H22FN3O5 [M + K]+ C23H22FKN3O5+ Alkaloids 0.398 Anthranilic acid alkaloids 0.331 Acridone alkaloids 0.251 Organoheterocyclic compounds 0.992 Quinolines and derivatives 0.621 Quinolones and derivatives 0.564 Hydroquinolones 0.527 Hydroquinolones 0.527 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Quinolones and derivatives; Pyridines and derivatives; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Monocarboxylic acids and derivatives; Quinolines and derivatives; Pyridinecarboxylic acids and derivatives; Organofluorides; Hydroquinolones; Benzene and substituted derivatives; Pyridinecarboxylic acids; Benzenoids; Aryl halides; Vinylogous amides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 478.119 668 11.131 731131630994857793 731117892627493142 8307 +2 C22H35N5O5 [M + K]+ C22H35KN5O5+ Amino acids and Peptides 0.947 Small peptides 0.675 Tripeptides 0.134 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.998 Amino acids, peptides, and analogues 0.974 Amino acids and derivatives 0.972 Alpha amino acid esters 0.662 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Alpha amino acid esters; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Benzenoids; Methyl esters; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 488.228 668 11.132 731131712968335567 731117892799459618 8311 +1 C18H14O5 [M + H]+ C18H15O5+ Shikimates and Phenylpropanoids 0.998 Coumarins 0.735 Furocoumarins 0.328 Phenylpropanoids and polyketides 0.958 Isoflavonoids 0.648 Isoflav-3-enes 0.617 Isoflav-3-enones 0.641 Isoflav-3-enones 0.641 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Coumarins and derivatives; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Pyranones and derivatives; Phenol ethers; Benzenoids; Isoflavonoids; Isoflav-3-enes; Isoflav-3-enones; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 311.092 668 11.132 731131744572416331 731117892673630490 8308 +1 C24H28O8 [M + H3N + H]+ C24H32NO8+ Shikimates and Phenylpropanoids 0.992 Lignans 0.979 Furofuranoid lignans 0.406 Lignans, neolignans and related compounds 0.644 Furanoid lignans 0.437 Furofuran lignans 0.566 Furofuran lignans 0.566 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Acetals; Carbonyl compounds; Furofuran lignans; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 462.213 668 11.132 731131929033713498 731117892757516574 8309 +1 C22H24NO2 [M + Na]+ C22H24NNaO2+ Alkaloids 0.852 Tyrosine alkaloids 0.289 Isoquinoline alkaloids 0.250 Benzenoids 0.998 Benzene and substituted derivatives 0.848 Methoxybenzenes 0.747 Dimethoxybenzenes 0.571 Dimethoxybenzenes 0.571 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 357.170 668 11.133 731131623839375158 731117892845596966 8312 +1 C24H28O8 [M - H2O + H]+ C24H27O7+ Shikimates and Phenylpropanoids 1.000 Lignans 1.000 Dibenzocyclooctadienes lignans 1.000 Phenylpropanoids and polyketides 0.828 Tannins 0.988 Hydrolyzable tannins 0.993 Hydrolyzable tannins 0.993 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Tannins; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Benzodioxoles; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Lignans, neolignans and related compounds; Dibenzocyclooctadiene lignans; Acetals; Tertiary alcohols; Hydrolyzable tannins; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 427.176 668 11.133 731131775710929511 731117892887540010 8313 +1 C23H30FN3O6 [M + H]+ C23H31FN3O6+ Alkaloids 0.623 Guanidine alkaloids 0.072 Menthane monoterpenoids 0.026 Organic acids and derivatives 0.877 Carboxylic acids and derivatives 0.826 Amino acids, peptides, and analogues 0.683 Amino acids and derivatives 0.684 Amino acids and derivatives 0.684 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Halobenzenes; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aryl halides; Vinylogous amides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 464.219 668 11.133 731131750251503981 731117892929483054 8314 +1 C27H29NO6 [M + H]+ C27H30NO6+ Shikimates and Phenylpropanoids 0.611 Tyrosine alkaloids 0.523 Isoquinoline alkaloids 0.514 Organoheterocyclic compounds 0.998 Benzopyrans 0.615 Benzopyrans 0.615 Organic compounds; Organoheterocyclic compounds; Ketones; Benzopyrans; Alkyl aryl ethers; Pyrrolidines; Ethers; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 464.208 668 11.133 731131761718731213 731117892971426098 8315 +1 C18H30N4O7S [M + H]+ C18H31N4O7S+ Alkaloids 0.416 Histidine alkaloids 0.223 Imidazole alkaloids 0.224 Benzenoids 0.555 Phenol ethers 0.661 Anisoles 0.620 Anisoles 0.620 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Thiosemicarbazides; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 447.192 668 11.134 731131712607625393 731117893017563446 8316 +1 C22H22O5 [M + H]+ C22H23O5+ Shikimates and Phenylpropanoids 0.974 Isoflavonoids 0.446 Isoflavones 0.146 Benzenoids 0.998 Phenol ethers 0.954 Anisoles 0.963 Anisoles 0.963 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 367.154 668 11.134 731131644198526825 731117893059506490 8317 +1 C19H18O6 [M + H]+ C19H19O6+ Shikimates and Phenylpropanoids 0.930 Coumarins 0.390 Furocoumarins 0.077 Benzenoids 0.994 Phenol ethers 0.983 Anisoles 0.987 Anisoles 0.987 Organic compounds; Organoheterocyclic compounds; Lactones; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Pyranones and derivatives; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 343.118 668 11.134 731131790915281646 731117893101449534 8318 +1 C21H25NO7S [M + K]+ C21H25KNO7S+ Shikimates and Phenylpropanoids 0.431 Cyclic polyketides 0.065 Simple coumarins 0.032 Benzenoids 0.993 Benzene and substituted derivatives 0.921 Benzenesulfonamides 0.603 Benzenesulfonamides 0.603 Organic compounds; Organosulfur compounds; Benzenesulfonamides; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organosulfonic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Sulfonyls; Organosulfonamides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aminosulfonyl compounds; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Benzenesulfonyl compounds; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 474.098 668 11.135 731131699970187358 731117893139198274 8319 +1 C21H23FN2O4 [M + H]+ C21H24FN2O4+ Alkaloids 0.696 Tryptophan alkaloids 0.174 Carboline alkaloids 0.104 Benzenoids 0.978 Phenol ethers 0.757 Anisoles 0.664 Anisoles 0.664 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl fluorides; Organofluorides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 387.171 668 11.136 731131651274317752 731117893176947014 8320 +1 C23H25ClN2O10 [M + Na]+ C23H25ClN2NaO10+ Carbohydrates 0.744 Nucleosides 0.279 Pyrimidine nucleosides 0.418 Benzenoids 0.873 Benzene and substituted derivatives 0.825 Benzoic acids and derivatives 0.643 Methoxybenzoic acids and derivatives 0.566 Methoxybenzoic acids and derivatives 0.566 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Aryl chlorides; Carboxylic acid derivatives; Organic nitro compounds; Carboxylic acid esters; Benzoic acid esters; Organic oxoazanium compounds; Organochlorides; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Methoxybenzoic acids and derivatives; Benzenoids; Aryl halides; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Propargyl-type 1,3-dipolar organic compounds; Organic oxides; C-nitro compounds; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 547.112 668 11.137 731131808338420581 731117893252444494 8322 +2 C21H25NO6 [M + H]+ C21H26NO6+ Alkaloids 0.922 Tyrosine alkaloids 0.894 Isoquinoline alkaloids 0.395 Organic acids and derivatives 0.879 Carboxylic acids and derivatives 0.818 Amino acids, peptides, and analogues 0.523 Amino acids and derivatives 0.522 Amino acids and derivatives 0.522 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 388.174 668 11.138 731131843369247921 731117893294387538 8323 +1 C31H34N2O7 [M + H]+ C31H35N2O7+ Amino acids and Peptides 0.214 Coumarins 0.240 Simple coumarins 0.108 Benzenoids 0.999 Phenol ethers 0.882 Anisoles 0.859 Anisoles 0.859 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 547.244 668 11.139 731131870447674687 731117893332136278 8324 +1 C20H30N2O3 [M + H]+ C20H31N2O3+ Alkaloids 0.302 Lysine alkaloids 0.335 Piperidine alkaloids 0.551 Lipids and lipid-like molecules 0.629 Fatty Acyls 0.643 Fatty amides 0.633 N-acyl amines 0.642 N-acyl amines 0.642 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 347.233 668 11.139 731131647373614987 731117893369885018 8325 +1 C33H40N2O9 [M + H]+ C33H41N2O9+ Amino acids and Peptides 0.522 Coumarins 0.434 Simple coumarins 0.058 Organic acids and derivatives 0.985 Carboxylic acids and derivatives 0.967 Amino acids, peptides, and analogues 0.715 Amino acids and derivatives 0.712 Amino acids and derivatives 0.712 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Lactones; Pyrans; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Pyranones and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 609.282 668 11.141 731131751019061637 731117893407633758 8326 +1 C13H16O4 [M + H]+ C13H17O4+ Shikimates and Phenylpropanoids 0.594 Phloroglucinols 0.211 Isocoumarins 0.086 Organoheterocyclic compounds 0.507 Benzopyrans 0.378 1-benzopyrans 0.334 2,2-dimethyl-1-benzopyrans 0.510 2,2-dimethyl-1-benzopyrans 0.510 Organic compounds; Organoheterocyclic compounds; Ketones; Acetophenones; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 2,2-dimethyl-1-benzopyrans; Aryl ketones; Aryl alkyl ketones; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 237.112 668 11.141 731131757012722086 731117893449576802 8327 +1 C14H12O3 [M + H]+ C14H13O3+ Shikimates and Phenylpropanoids 0.795 Styrylpyrones 0.639 Kavalactones and derivatives 0.641 Organoheterocyclic compounds 0.995 Benzodioxoles 0.970 Benzodioxoles 0.970 Organic compounds; Organoheterocyclic compounds; Aldehydes; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 229.086 669 11.143 731131752407376283 731117893491519846 8328 +1 C22H21NO3 [M + H]+ C22H22NO3+ Alkaloids 0.365 Phenylpropanoids (C6-C3) 0.376 Cinnamic acid amides 0.228 Phenylpropanoids and polyketides 0.982 Cinnamic acids and derivatives 0.968 Cinnamic acid esters 0.522 Cinnamic acid esters 0.522 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Pyrroles; Indoles and derivatives; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Substituted pyrroles; Benzene and substituted derivatives; Benzenoids; Indoles; Cinnamic acid esters; Fatty Acyls; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; N-alkylindoles; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 348.160 669 11.144 731131647981789090 731117893541851498 8329 +1 C17H19NO3 [M + H]+ C17H20NO3+ Alkaloids 0.998 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Alkaloids and derivatives 0.505 Alkaloids and derivatives 0.505 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 286.144 669 11.146 731131649852448685 731117893583794542 8330 +1 C20H23NO3 [M + H]+ C20H24NO3+ Alkaloids 0.960 Lysine alkaloids 0.989 Piperidine alkaloids 0.995 Organoheterocyclic compounds 1.000 Benzodioxoles 0.996 Benzodioxoles 0.996 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 326.176 669 11.149 731131802592224068 731117893638320498 8331 +1 C34H38N2O6 [M + H]+ C34H39N2O6+ Alkaloids 0.968 Lysine alkaloids 0.268 Piperidine alkaloids 0.290 Organic acids and derivatives 0.991 Carboxylic acids and derivatives 0.983 Amino acids, peptides, and analogues 0.834 Amino acids and derivatives 0.835 Amino acids and derivatives 0.835 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 571.281 669 11.154 731131702356746345 731117893722206586 8333 +1 C15H24FNO4 [M + Na]+ C15H24FNNaO4+ Amino acids and Peptides 0.683 Small peptides 0.558 Aminoacids 0.219 Organic acids and derivatives 0.985 Carboxylic acids and derivatives 0.974 Amino acids, peptides, and analogues 0.681 Amino acids and derivatives 0.679 Amino acids and derivatives 0.679 Organic compounds; Amino acids, peptides, and analogues; Halobenzenes; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Monocarboxylic acids and derivatives; Carboxylic acid esters; Organofluorides; Carbonyl compounds; Aryl halides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 324.158 669 11.154 731131762826027491 731117893676069238 8332 +1 C18H16ClN3O3 [M + H]+ C18H17ClN3O3+ Alkaloids 0.393 Anthranilic acid alkaloids 0.210 Quinazoline alkaloids 0.069 Organoheterocyclic compounds 0.996 Diazanaphthalenes 0.560 Benzodiazines 0.590 Benzodiazines 0.590 Organic compounds; Organoheterocyclic compounds; Ethers; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl chlorides; Organochlorides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Tertiary alkylarylamines; Aryl halides; Imidolactams; Dialkylarylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Diazanaphthalenes; Benzodiazines; Chemical entities 358.095 669 11.154 731131697201946685 731117893793509758 8334 +1 C20H19NO6S [M + H]+ C20H20NO6S+ Amino acids and Peptides 0.311 β-lactams 0.198 Simple coumarins 0.178 Organic acids and derivatives 0.992 Carboxylic acids and derivatives 0.984 Amino acids, peptides, and analogues 0.874 Amino acids and derivatives 0.874 Alpha amino acids and derivatives 0.880 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 402.101 669 11.156 731131827070182445 731117893873201542 8337 +2 C15H26N2O3 [M + Na]+ C15H26N2NaO3+ Alkaloids 0.241 Fatty amides 0.174 Piperidine alkaloids 0.203 Lipids and lipid-like molecules 0.791 Fatty Acyls 0.794 Fatty amides 0.771 N-acyl amines 0.732 N-acyl amines 0.732 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 305.184 669 11.157 731131658769539014 731117893910950282 8338 +1 C15H21NO [M + Na]+ C15H21NNaO+ Alkaloids 0.911 Pseudoalkaloids (transamidation) 0.308 Phenylalanine-derived alkaloids 0.210 Benzenoids 0.999 Benzene and substituted derivatives 0.994 Benzoic acids and derivatives 0.518 Benzoic acids and derivatives 0.518 Organic compounds; Benzoic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Dialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Secondary amines; Aralkylamines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 254.152 669 11.157 731131659235106767 731117893986447762 8340 +1 C12H34N10 [M + H]+ C12H35N10+ Alkaloids 0.948 Guanidine alkaloids 0.330 Tricyclic guanidine alkaloids 0.090 Organoheterocyclic compounds 0.936 Triazines 0.478 Aminotriazines 0.533 Aminotriazines 0.533 Organic compounds; Organoheterocyclic compounds; Organonitrogen compounds; Azoles; Aminotriazines; Amines; 1,3,5-triazines; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic nitrogen compounds; Chemical entities 319.304 670 11.158 731131659398684628 731117894032585110 8341 +1 C15H26O6 [M + Na]+ C15H26NaO6+ Fatty acids 0.451 Macrolides 0.211 Macrolide lactones 0.298 Lipids and lipid-like molecules 0.837 Fatty Acyls 0.682 Fatty acid esters 0.525 Fatty acid esters 0.525 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Glycerolipids; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 325.161 670 11.158 731131661411950561 731117894066139546 8342 +1 C18H23NO3 [M + H]+ C18H24NO3+ Alkaloids 0.457 Phenylpropanoids (C6-C3) 0.197 Piperidine alkaloids 0.408 Organoheterocyclic compounds 0.996 Benzodioxoles 0.995 Benzodioxoles 0.995 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 302.176 670 11.159 731131664842891255 731117894112276894 8343 +1 C15H21NO [M + H]+ C15H22NO+ Alkaloids 0.555 Lysine alkaloids 0.334 Piperidine alkaloids 0.110 Benzenoids 0.704 Benzene and substituted derivatives 0.545 Benzene and substituted derivatives 0.545 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 232.170 670 11.159 731131668349329421 731117894191968678 8345 +1 C18H21NO3 [M + H]+ C18H22NO3+ Alkaloids 0.248 Phenylpropanoids (C6-C3) 0.271 Piperidine alkaloids 0.299 Organoheterocyclic compounds 0.997 Benzodioxoles 0.992 Benzodioxoles 0.992 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 300.160 670 11.160 731131689270517799 731117894271660458 8346 +1 C13H14O4 [M + H]+ C13H15O4+ Shikimates and Phenylpropanoids 0.409 Phenylpropanoids (C6-C3) 0.380 Cinnamic acids and derivatives 0.213 Benzenoids 0.945 Phenol ethers 0.888 Anisoles 0.872 Anisoles 0.872 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 235.097 670 11.162 731131673772564497 731117894309409198 8348 +1 C23H28O7 [M + H]+ C23H29O7+ Shikimates and Phenylpropanoids 0.994 Lignans 0.994 Dibenzocyclooctadienes lignans 0.483 Lignans, neolignans and related compounds 0.778 Lignans, neolignans and related compounds 0.778 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 417.191 670 11.162 731131699055829064 731117894351352242 8349 +1 C15H17NO4 [M + H]+ C15H18NO4+ Alkaloids 0.579 Phenylpropanoids (C6-C3) 0.251 Piperidine alkaloids 0.256 Organoheterocyclic compounds 0.999 Benzodioxoles 0.987 Benzodioxoles 0.987 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 276.123 670 11.164 731131699638837331 731117894426849722 8351 +1 C20H17NO7S [M + H]+ C20H18NO7S+ Amino acids and Peptides 0.670 Macrolides 0.161 Simple coumarins 0.161 Benzenoids 0.885 Benzene and substituted derivatives 0.628 Benzene and substituted derivatives 0.628 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 416.081 670 11.164 731131773936738909 731117894389100982 8350 +1 C21H28N2O3 [M + H]+ C21H29N2O3+ Alkaloids 0.994 Lysine alkaloids 0.998 Piperidine alkaloids 0.999 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 357.217 670 11.164 731131704973992060 731117894464598462 8352 +1 C20H23NO3 [M + Na]+ C20H23NNaO3+ Alkaloids 0.953 Lysine alkaloids 0.996 Piperidine alkaloids 0.999 Organoheterocyclic compounds 0.999 Benzodioxoles 0.993 Benzodioxoles 0.993 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 348.158 670 11.164 731131711491940521 731117894502347202 8353 +1 C13H16O2 [M + H]+ C13H17O2+ Terpenoids 0.768 Sesquiterpenoids 0.430 Bisabolane sesquiterpenoids 0.285 Benzenoids 0.758 Benzene and substituted derivatives 0.587 Benzene and substituted derivatives 0.587 Organic compounds; Organooxygen compounds; Benzene and substituted derivatives; Benzenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 205.123 670 11.165 731131706668490887 731117894544290246 8354 +1 C12H15O3 [M]+ C12H16O3+ Shikimates and Phenylpropanoids 0.932 Phenylpropanoids (C6-C3) 0.985 Cinnamic acids and derivatives 0.930 Benzenoids 0.999 Benzene and substituted derivatives 0.984 Methoxybenzenes 0.992 Dimethoxybenzenes 0.828 Dimethoxybenzenes 0.828 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 208.110 670 11.166 731131703220772980 731117894577844682 8355 +1 C22H28O6 [M + H]+ C22H29O6+ Shikimates and Phenylpropanoids 0.996 Lignans 0.995 Furanoid lignans 0.319 Lignans, neolignans and related compounds 0.849 Lignans, neolignans and related compounds 0.849 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 389.196 670 11.166 731131759277646263 731117894695285198 8356 +1 C11H14O4 [M + H]+ C11H15O4+ Polyketides 0.787 Phloroglucinols 0.820 Acyl phloroglucinols 0.674 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbonyl compounds 0.876 Ketones 0.711 Alkyl-phenylketones 0.613 Organic compounds; Ketones; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Benzoyl derivatives; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl ketones; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Phenylketones; Alkyl-phenylketones; Organic oxygen compounds; Phenoxy compounds; Chemical entities 211.097 670 11.166 731135868848346756 731117894774976982 8360 +1 C27H27N5O3 [M + Na]+ C27H27N5NaO3+ Alkaloids 0.622 Anthranilic acid alkaloids 0.055 Other indole diketopiperazine alkaloids 0.030 Benzenoids 0.997 Phenol ethers 0.795 Anisoles 0.709 Anisoles 0.709 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 492.200 670 11.167 731131710812463259 731117894812725722 8361 +1 C12H21N7OS [M + K]+ C12H21KN7OS+ Alkaloids 0.619 Oligopeptides 0.102 Cyclamides 0.171 Organoheterocyclic compounds 0.994 Azoles 0.921 Azoles 0.921 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Organonitrogen compounds; Azoles; Thioethers; Amines; Sulfenyl compounds; Dialkylthioethers; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic nitrogen compounds; Chemical entities 350.116 670 11.167 731131713974968540 731117894854668766 8362 +1 C24H38N12O12 [M + K]+ C24H38KN12O12+ Amino acids and Peptides 0.556 Oligopeptides 0.487 Purine nucleosides 0.138 Organic acids and derivatives 0.960 Carboxylic acids and derivatives 0.833 Amino acids, peptides, and analogues 0.726 Amino acids and derivatives 0.715 Amino acids and derivatives 0.715 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pteridines and derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Primary amines; Organic 1,3-dipolar compounds; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 725.237 670 11.167 731132389996114819 731117894905000418 8363 +1 C14H25N5O2S [M + H]+ C14H26N5O2S+ Alkaloids 0.339 Histidine alkaloids 0.259 Imidazole alkaloids 0.257 Organoheterocyclic compounds 0.996 Azoles 0.834 Azoles 0.834 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Thioethers; Carbonyl compounds; Amines; Sulfenyl compounds; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 328.182 670 11.167 731131776121971315 731117894942749158 8364 +1 C21H22O6 [M + H]+ C21H23O6+ Shikimates and Phenylpropanoids 0.984 Lignans 0.919 Furanoid lignans 0.423 Organoheterocyclic compounds 0.976 Benzodioxoles 0.957 Benzodioxoles 0.957 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 371.149 670 11.168 731131787488535256 731117894984692202 8365 +1 C39H44N2O6 [M + H]+ C39H45N2O6+ Alkaloids 0.962 Tyrosine alkaloids 0.554 Piperidine alkaloids 0.675 Organoheterocyclic compounds 0.995 Piperidines 0.945 N-acylpiperidines 0.839 N-acylpiperidines 0.839 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 637.328 670 11.169 731131728634061075 731117895022440942 8366 +1 C26H31NO7 [M + H]+ C26H32NO7+ Amino acids and Peptides 0.437 Cyclic polyketides 0.374 Simple coumarins 0.024 Benzenoids 0.993 Phenol ethers 0.657 Anisoles 0.530 Anisoles 0.530 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 470.218 670 11.169 731131828991173689 731117895068578290 8367 +2 C21H42N6O11 [M + Na]+ C21H42N6NaO11+ Carbohydrates 0.996 Aminosugars and aminoglycosides 0.971 Aminoglycosides 0.988 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.978 Aminosaccharides 0.989 4,6-disubstituted 2-deoxystreptamines 0.527 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organic acids and derivatives; Organonitrogen compounds; Aminoglycosides; Primary alcohols; Organooxygen compounds; Guanidines; Monoalkylamines; Cyclic alcohols and derivatives; Monosaccharides; Acetals; Secondary alcohols; Aminocyclitol glycosides; Carbonyl compounds; 1,2-aminoalcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Amines; Primary amines; Alkanolamines; Cyclitols and derivatives; Aminocyclitols and derivatives; Cyclohexanols; Cyclohexylamines; Carboximidamides; Aminosaccharides; 4,6-disubstituted 2-deoxystreptamines; 2-deoxystreptamine aminoglycosides; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 577.282 670 11.169 731131726645960969 731117895106327030 8368 +2 C17H39NO2SSi [M + H]+ C17H40NO2SSi+ Terpenoids 0.289 Monoterpenoids 0.288 Monocyclic monoterpenoids 0.099 Organic nitrogen compounds 0.967 Organonitrogen compounds 0.970 Amines 0.945 Secondary amines 0.439 Dialkylamines 0.554 Organic compounds; Organosulfur compounds; Organonitrogen compounds; Organooxygen compounds; Dialkylamines; Amines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 350.255 670 11.169 731131717477212392 731117895152464378 8369 +1 C11H12O4 [M + H]+ C11H13O4+ Shikimates and Phenylpropanoids 0.333 Phenylpropanoids (C6-C3) 0.791 Cinnamic acids and derivatives 0.635 Benzenoids 0.955 Phenol ethers 0.882 Anisoles 0.876 Anisoles 0.876 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 209.081 670 11.169 731131722141278451 731117895198601726 8370 +1 C13H23NOS [M + H]+ C13H24NOS+ Terpenoids 0.889 Fatty amides 0.329 Tropane alkaloids 0.049 Lipids and lipid-like molecules 0.609 Lipids and lipid-like molecules 0.609 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Furans; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 242.158 670 11.169 731131723147911422 731117895240544770 8371 +1 C18H19N5O3 [M + Na]+ C18H19N5NaO3+ Alkaloids 0.976 Lysine alkaloids 0.955 Piperidine alkaloids 0.974 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 376.139 670 11.170 731131771881529893 731117895286682118 8372 +1 C19H20NO3 [M + H]+ C19H21NO3+ Alkaloids 0.998 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Alkaloids and derivatives 0.555 Alkaloids and derivatives 0.555 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 311.152 670 11.170 731131735785349429 731117895408316946 8375 +3 C14H24N2O8 [M + H]+ C14H25N2O8+ Amino acids and Peptides 0.692 Nucleosides 0.416 Pyrimidine nucleosides 0.588 Organic oxygen compounds 1.000 Organooxygen compounds 0.998 Carbohydrates and carbohydrate conjugates 0.504 Carbohydrates and carbohydrate conjugates 0.504 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrimidines and pyrimidine derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Diazines; Secondary alcohols; Carbonyl compounds; Polyols; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 349.161 670 11.170 731131837950207070 731117895324430858 8373 +1 C21H17N3O4 [M + K]+ C21H17KN3O4+ Alkaloids 0.865 Anthranilic acid alkaloids 0.191 Benzodiazepine alkaloids 0.157 Benzenoids 0.969 Benzenoids 0.969 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 414.085 670 11.170 731131847517414622 731117895366373902 8374 +1 C19H21NO4 [M + H]+ C19H22NO4+ Alkaloids 0.998 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Alkaloids and derivatives 0.544 Alkaloids and derivatives 0.544 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 328.155 670 11.170 731131762687615448 731117895488008730 8377 +1 C14H10O3 [M + H]+ C14H11O3+ Shikimates and Phenylpropanoids 0.955 Styrylpyrones 0.305 Kavalactones and derivatives 0.306 Organoheterocyclic compounds 0.980 Benzodioxoles 0.982 Benzodioxoles 0.982 Organic compounds; Organoheterocyclic compounds; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 227.071 670 11.171 731131737265938752 731117895534146078 8378 +1 C22H24O7 [M + H]+ C22H25O7+ Shikimates and Phenylpropanoids 0.997 Lignans 0.998 Furanoid lignans 0.560 Lignans, neolignans and related compounds 0.757 Lignans, neolignans and related compounds 0.757 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 401.160 670 11.171 731131782069494428 731117895618032166 8380 +1 C20H21NO5 [M + H]+ C20H22NO5+ Alkaloids 0.994 Lysine alkaloids 0.998 Piperidine alkaloids 0.999 Alkaloids and derivatives 0.506 Alkaloids and derivatives 0.506 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 356.150 670 11.171 731131772372263483 731117895743861298 8383 +1 C19H21NO3 [M + H]+ C19H22NO3+ Alkaloids 0.998 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Alkaloids and derivatives 0.515 Alkaloids and derivatives 0.515 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 312.160 670 11.172 731131784032428711 731117895789998646 8384 +1 C19H21NO6 [M + H]+ C19H22NO6+ Alkaloids 0.998 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 360.144 670 11.172 731131781780087441 731117895869690430 8386 +3 C23H28O7 [M + Na]+ C23H28NaO7+ Shikimates and Phenylpropanoids 0.685 Lignans 0.757 Azaphilones 0.588 Benzenoids 0.990 Phenol ethers 0.790 Anisoles 0.806 Anisoles 0.806 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 439.173 670 11.172 731131763190931953 731117895982936650 8389 +1 C14H16O4 [M + H]+ C14H17O4+ Polyketides 0.492 Coumarins 0.260 Phthalide derivatives 0.165 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.601 Alkyl aryl ethers 0.557 Alkyl aryl ethers 0.557 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 249.112 670 11.172 731131793792574214 731117895945187910 8388 +1 C16H24N2O3 [M + Na]+ C16H24N2NaO3+ Alkaloids 0.997 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 315.169 670 11.173 731131772187714101 731117896020685390 8390 +1 C21H20O8 [M + H]+ C21H21O8+ Shikimates and Phenylpropanoids 0.904 Lignans 0.837 Arylnaphthalene and aryltetralin lignans 0.290 Organoheterocyclic compounds 0.979 Benzofurans 0.490 Benzofuranones 0.571 Benzofuranones 0.571 Organic compounds; Organoheterocyclic compounds; Lactones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Benzodioxoles; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Benzofuranones; Acetals; Carbonyl compounds; Phthalides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Isobenzofuranones; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Isocoumarans; Organic oxygen compounds; Phenoxy compounds; Chemical entities 401.124 670 11.174 731131811064718211 731117896096182870 8392 +1 C31H43N7O7 [M + H]+ C31H44N7O7+ Amino acids and Peptides 0.825 Oligopeptides 0.879 Cyclic peptides 0.498 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.991 Amino acids, peptides, and analogues 0.962 Amino acids and derivatives 0.955 Alpha amino acid amides 0.526 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Lactams; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 626.331 670 11.175 731131818442499034 731117896133931610 8393 +4 C36H52O13 [M + H]+ C36H53O13+ Terpenoids 0.502 Triterpenoids 0.349 Spirotetronate macrolides 0.316 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.887 Glycosyl compounds 0.818 O-glycosyl compounds 0.796 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Lactones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 693.351 670 11.175 731131772934300231 731117896184263262 8394 +1 C25H31NO7 [M + H]+ C25H32NO7+ Alkaloids 0.616 Tyrosine alkaloids 0.935 Isoquinoline alkaloids 0.504 Benzenoids 0.995 Phenol ethers 0.933 Anisoles 0.941 Anisoles 0.941 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 458.218 671 11.175 731131840005416091 731117896226206306 8395 +1 C18H39NO3 [M + H]+ C18H40NO3+ Fatty acids 0.999 Spingolipids 1.000 Sphingoid bases 1.000 Organic nitrogen compounds 1.000 Organonitrogen compounds 1.000 Amines 0.999 Alkanolamines 0.990 1,3-aminoalcohols 0.739 Organic compounds; Alcohols and polyols; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Monoalkylamines; Secondary alcohols; 1,3-aminoalcohols; 1,2-aminoalcohols; Polyols; Amines; Primary amines; Alkanolamines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 318.301 671 11.176 731131777585783427 731117896280732262 8396 +1 C15H20O4 [M - H4O2 + H]+ C15H17O2+ Terpenoids 0.993 Sesquiterpenoids 0.970 Guaiane sesquiterpenoids 0.322 Lipids and lipid-like molecules 0.759 Prenol lipids 0.813 Terpene lactones 0.758 Sesquiterpene lactones 0.704 Sesquiterpene lactones 0.704 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Alcohols and polyols; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Gamma butyrolactones; Terpene lactones; Sesquiterpene lactones; Sesquiterpenoids; Carbonyl compounds; Tetrahydrofurans; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 229.123 671 11.176 731131840626173094 731117896322675306 8397 +1 C21H29NO4 [M + Na]+ C21H29NNaO4+ Alkaloids 0.616 Lysine alkaloids 0.644 Piperidine alkaloids 0.513 Organoheterocyclic compounds 0.992 Benzodioxoles 0.984 Benzodioxoles 0.984 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Aralkylamines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 382.199 671 11.177 731131845323793606 731117896398172786 8399 +1 C24H30O7 [M + Na]+ C24H30NaO7+ Shikimates and Phenylpropanoids 0.945 Lignans 0.973 Neolignans 0.837 Lignans, neolignans and related compounds 0.658 Lignans, neolignans and related compounds 0.658 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Phenylpropanes; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 453.189 671 11.177 731131889707918798 731117896440115830 8400 +1 C22H23ClN2O9 [M + Na]+ C22H23ClN2NaO9+ Shikimates and Phenylpropanoids 0.208 Coumarins 0.156 Simple coumarins 0.074 Benzenoids 0.942 Benzene and substituted derivatives 0.857 Nitrobenzenes 0.761 Nitrobenzenes 0.761 Organic compounds; Organoheterocyclic compounds; Nitrobenzenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl chlorides; Carboxylic acid derivatives; Chlorobenzenes; Organic nitro compounds; Carboxylic acid esters; Organic oxoazanium compounds; Organochlorides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Propargyl-type 1,3-dipolar organic compounds; Organic oxides; C-nitro compounds; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Nitroaromatic compounds; Organic nitrogen compounds; Chemical entities 517.101 671 11.179 731132032507193708 731117896477864570 8401 +1 C14H28N6O5 [M + H]+ C14H29N6O5+ Carbohydrates 0.287 Histidine alkaloids 0.459 Imidazole alkaloids 0.459 Organoheterocyclic compounds 0.886 Heteroaromatic compounds 0.613 Heteroaromatic compounds 0.613 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Guanidines; Carboxylic acid derivatives; Carbonyl compounds; Amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 361.220 671 11.179 731131835039360068 731117896519807614 8402 +1 C22H24O7 [M + Na]+ C22H24NaO7+ Shikimates and Phenylpropanoids 0.979 Lignans 0.975 Furofuranoid lignans 0.233 Lignans, neolignans and related compounds 0.699 Furanoid lignans 0.502 Furanoid lignans 0.502 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 423.142 671 11.179 731131837262341199 731117896557556354 8403 +1 C16H14O5 [M + H]+ C16H15O5+ Shikimates and Phenylpropanoids 0.782 Naphthalenes 0.413 Naphthoquinones 0.275 Benzenoids 0.986 Naphthalenes 0.523 Naphthalenes 0.523 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 287.092 671 11.180 731131814189474734 731117896599499398 8404 +1 C18H14O2 [M + H]+ C18H15O2+ Shikimates and Phenylpropanoids 0.718 Lignans 0.334 Pterocarpan 0.044 Benzenoids 0.998 Naphthalenes 0.592 Naphthalenes 0.592 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 263.107 671 11.180 731131893130470906 731117896641442442 8405 +1 C21H29NO4 [M + H]+ C21H30NO4+ Alkaloids 0.999 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 360.217 671 11.180 731131804303500122 731117896687579790 8406 +1 C20H18O4 [M + C2H3N + H]+ C22H22NO4+ Shikimates and Phenylpropanoids 0.784 Diterpenoids 0.239 Abietane diterpenoids 0.159 Lipids and lipid-like molecules 0.250 Prenol lipids 0.224 Diterpenoids 0.245 Tanshinones, isotanshinones, and derivatives 0.557 Tanshinones, isotanshinones, and derivatives 0.557 Organic compounds; Organoheterocyclic compounds; Furans; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organooxygen compounds; Benzenoids; Tanshinones, isotanshinones, and derivatives; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 364.155 671 11.180 731131784661574323 731117896821797530 8409 +1 C19H19NO3 [M + H]+ C19H20NO3+ Alkaloids 0.998 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Alkaloids and derivatives 0.625 Alkaloids and derivatives 0.625 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 310.145 671 11.180 731131811786138510 731117896733717138 8407 +1 C17H12O4 [M + H]+ C17H13O4+ Shikimates and Phenylpropanoids 0.788 Coumarins 0.278 Furocoumarins 0.253 Benzenoids 0.998 Phenol ethers 0.665 Anisoles 0.694 Anisoles 0.694 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 281.081 671 11.180 731131816664114127 731117896863740574 8410 +1 C21H20O4 [M + H]+ C21H21O4+ Shikimates and Phenylpropanoids 0.960 Lignans 0.670 Neolignans 0.263 Benzenoids 0.996 Phenol ethers 0.878 Anisoles 0.892 Anisoles 0.892 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 337.144 671 11.180 731131898864084554 731117896775660182 8408 +1 C13H23NO [M + H]+ C13H24NO+ Fatty acids 0.999 Fatty amides 0.999 N-acyl amines 0.995 Lipids and lipid-like molecules 0.965 Fatty Acyls 0.967 Fatty amides 0.954 N-acyl amines 0.954 N-acyl amines 0.954 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 210.186 671 11.180 731131837484639322 731117896905683618 8411 +1 C19H14O3 [M + H]+ C19H15O3+ Shikimates and Phenylpropanoids 0.954 Lignans 0.618 Arylnaphthalene and aryltetralin lignans 0.102 Lignans, neolignans and related compounds 0.580 Lignans, neolignans and related compounds 0.580 Organic compounds; Organoheterocyclic compounds; Furans; Ethers; Benzodioxoles; Benzofurans; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Benzenoids; 2-arylbenzofuran flavonoids; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 291.102 671 11.181 731131793230537467 731117896947626662 8412 +1 C17H14O5 [M + H]+ C17H15O5+ Shikimates and Phenylpropanoids 0.977 Isoflavonoids 0.148 Pterocarpan 0.185 Benzenoids 0.996 Phenol ethers 0.911 Anisoles 0.920 Anisoles 0.920 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 299.092 671 11.181 731131797047354141 731117896985375402 8413 +1 C22H25O5 [M + H]+ C22H26O5+ Shikimates and Phenylpropanoids 0.999 Lignans 0.920 Furanoid lignans 0.158 Lignans, neolignans and related compounds 0.555 Lignans, neolignans and related compounds 0.555 Organic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Lignans, neolignans and related compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 370.178 671 11.181 731131843478299835 731117897031512750 8414 +1 C18H17O4 [M + H]+ C18H18O4+ Shikimates and Phenylpropanoids 0.666 Naphthalenes 0.446 Naphthoquinones 0.344 Benzenoids 0.996 Naphthalenes 0.551 Naphthalenes 0.551 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 298.121 671 11.181 731131816567645124 731117897069261490 8415 +1 C20H18O4 [M + H]+ C20H19O4+ Shikimates and Phenylpropanoids 0.999 Lignans 0.544 Neolignans 0.117 Lignans, neolignans and related compounds 0.678 Lignans, neolignans and related compounds 0.678 Organic compounds; Organoheterocyclic compounds; Furans; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Phenylpropanoids and polyketides; Benzofurans; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 2-phenylbenzofurans; 2-arylbenzofuran flavonoids; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 323.128 671 11.181 731131903326824041 731117897157341878 8416 +1 C18H16O5 [M + H]+ C18H17O5+ Shikimates and Phenylpropanoids 0.846 Coumarins 0.358 Naphthoquinones 0.167 Benzenoids 0.992 Phenol ethers 0.956 Anisoles 0.970 Anisoles 0.970 Organic compounds; Organoheterocyclic compounds; Lactones; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 313.107 671 11.181 731131819977614337 731117897199284922 8418 +1 C24H31NO7 [M + H]+ C24H32NO7+ Alkaloids 0.873 Tyrosine alkaloids 0.968 Isoquinoline alkaloids 0.589 Organoheterocyclic compounds 0.819 Tetrahydroisoquinolines 0.559 Tetrahydroisoquinolines 0.559 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tetrahydroisoquinolines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 446.218 671 11.181 731131873551459681 731117897274782398 8419 +1 C14H16O2 [M + H]+ C14H17O2+ Shikimates and Phenylpropanoids 0.427 Naphthalenes 0.280 Naphthoquinones 0.104 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Ethers 0.808 Alkyl aryl ethers 0.761 Alkyl aryl ethers 0.761 Organic compounds; Alkyl aryl ethers; Ethers; Organooxygen compounds; Benzenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 217.123 671 11.182 731131799752680248 731117897350279874 8421 +2 C35H47N7O8 [M + H]+ C35H48N7O8+ Amino acids and Peptides 0.719 Oligopeptides 0.864 Cyclic peptides 0.094 Organic acids and derivatives 0.990 Carboxylic acids and derivatives 0.959 Amino acids, peptides, and analogues 0.780 Amino acids and derivatives 0.760 Alpha amino acids and derivatives 0.559 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Lactams; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 694.354 671 11.183 731131824075449357 731117897564189386 8424 +1 C19H18O3 [M + H]+ C19H19O3+ Shikimates and Phenylpropanoids 0.975 Lignans 0.731 Neolignans 0.173 Lignans, neolignans and related compounds 0.568 Lignans, neolignans and related compounds 0.568 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Benzenoids; 2-arylbenzofuran flavonoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 295.133 671 11.183 731131824775898135 731117897526440646 8423 +1 C38H44N2O6 [M + Na]+ C38H44N2NaO6+ Alkaloids 0.717 Tyrosine alkaloids 0.823 Isoquinoline alkaloids 0.446 Benzenoids 0.921 Benzene and substituted derivatives 0.527 Benzene and substituted derivatives 0.527 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 647.310 671 11.183 731131803041014607 731117897643881166 8425 +1 C19H21O5 [M + H]+ C19H22O5+ Shikimates and Phenylpropanoids 0.941 Phenylpropanoids (C6-C3) 0.458 Cinnamoyl phenols 0.184 Benzenoids 1.000 Benzene and substituted derivatives 0.918 Methoxybenzenes 0.954 Dimethoxybenzenes 0.819 Dimethoxybenzenes 0.819 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 330.147 671 11.185 731131838071841896 731117897698407122 8427 +1 C25H33NO7 [M + H]+ C25H34NO7+ Alkaloids 0.906 Tyrosine alkaloids 0.938 Isoquinoline alkaloids 0.628 Organic acids and derivatives 0.538 Carboxylic acids and derivatives 0.551 Amino acids, peptides, and analogues 0.600 Amino acids and derivatives 0.599 Amino acids and derivatives 0.599 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Acetals; Carbonyl compounds; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 460.233 671 11.186 731131898121692723 731117897748738774 8428 +1 C21H22O5 [M + H]+ C21H23O5+ Shikimates and Phenylpropanoids 0.992 Lignans 0.940 Furanoid lignans 0.457 Lignans, neolignans and related compounds 0.667 Lignans, neolignans and related compounds 0.667 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Phenol ethers; Benzenoids; 2-arylbenzofuran flavonoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 355.154 671 11.186 731131911505716956 731117897799070426 8429 +1 C23H26O7 [M + H3N + H]+ C23H30NO7+ Shikimates and Phenylpropanoids 0.992 Lignans 0.992 Furofuranoid lignans 0.561 Lignans, neolignans and related compounds 0.787 Furanoid lignans 0.619 Furanoid lignans 0.619 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Acetals; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 432.203 671 11.186 731131938839996338 731117897841013470 8430 +1 C26H37NO7 [M + H]+ C26H38NO7+ Alkaloids 0.955 Tyrosine alkaloids 0.855 Isoquinoline alkaloids 0.391 Benzenoids 0.933 Phenol ethers 0.873 Anisoles 0.854 Anisoles 0.854 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 476.265 671 11.188 731131818476053476 731117897882956514 8431 +1 C39H44N2O7 [M + Na]+ C39H44N2NaO7+ Alkaloids 0.960 Tyrosine alkaloids 0.995 Isoquinoline alkaloids 0.839 Organoheterocyclic compounds 0.710 Tetrahydroisoquinolines 0.547 Tetrahydroisoquinolines 0.547 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Tetrahydroisoquinolines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 675.305 671 11.188 731131944108042197 731117897924899558 8432 +1 C23H26O7 [M + K]+ C23H26KO7+ Shikimates and Phenylpropanoids 0.627 Lignans 0.719 Depsides and depsidones 0.652 Benzenoids 0.998 Benzene and substituted derivatives 0.868 Benzoic acids and derivatives 0.555 Benzoic acids and derivatives 0.555 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 453.132 671 11.189 731131847869736167 731117898004591338 8433 +1 C23H26O7 [M + H]+ C23H27O7+ Shikimates and Phenylpropanoids 0.991 Lignans 0.994 Furofuranoid lignans 0.432 Lignans, neolignans and related compounds 0.870 Furanoid lignans 0.609 Furanoid lignans 0.609 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Acetals; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 415.176 671 11.190 731131838461912205 731117898046534382 8435 +1 C33H36N2O7 [M + Na]+ C33H36N2NaO7+ Alkaloids 0.524 Coumarins 0.129 Isoquinoline alkaloids 0.214 Organic acids and derivatives 0.985 Carboxylic acids and derivatives 0.974 Amino acids, peptides, and analogues 0.576 Amino acids and derivatives 0.577 Amino acids and derivatives 0.577 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 595.242 671 11.190 731131878102279563 731117898163974902 8437 +1 C15H24N3O5 [M + H]+ C15H25N3O5+ Amino acids and Peptides 0.523 Small peptides 0.244 Dipeptides 0.164 Organic acids and derivatives 0.989 Carboxylic acids and derivatives 0.951 Amino acids, peptides, and analogues 0.588 Amino acids and derivatives 0.580 Amino acids and derivatives 0.580 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 327.179 671 11.190 731131937485236127 731117898088477426 8436 +1 C23H26O7 [M + Na]+ C23H26NaO7+ Shikimates and Phenylpropanoids 0.963 Lignans 0.955 Furanoid lignans 0.249 Lignans, neolignans and related compounds 0.707 Lignans, neolignans and related compounds 0.707 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Benzodioxoles; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Lignans, neolignans and related compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 437.158 671 11.191 731131883299022242 731117898201723642 8439 +1 C39H44N2O7 [M + H]+ C39H45N2O7+ Alkaloids 0.808 Tyrosine alkaloids 0.314 Piperidine alkaloids 0.495 Organoheterocyclic compounds 0.991 Benzopyrans 0.542 1-benzopyrans 0.562 1-benzopyrans 0.562 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 653.323 671 11.192 731131825325351970 731117898277221122 8441 +1 C21H22O5 [M + Na]+ C21H22NaO5+ Shikimates and Phenylpropanoids 0.992 Flavonoids 0.649 Chalcones 0.207 Organoheterocyclic compounds 0.804 Benzodioxoles 0.523 Benzodioxoles 0.523 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Benzodioxoles; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 377.136 671 11.192 731131847328670929 731117898239472382 8440 +1 C26H53NO8 [M + H]+ C26H54NO8+ Fatty acids 0.933 Fatty amides 0.347 Sphingoid bases 0.228 Lipids and lipid-like molecules 0.946 Fatty Acyls 0.923 Fatty amides 0.665 N-acyl amines 0.589 N-acyl amines 0.589 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Fatty amides; Dicarboxylic acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Carboxylic acids; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Polyols; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 508.385 672 11.192 731131872641295701 731117898369495818 8443 +1 C29H37N5O6 [M + Na]+ C29H37N5NaO6+ Amino acids and Peptides 0.605 Oligopeptides 0.545 Cyclic peptides 0.119 Organic acids and derivatives 0.984 Carboxylic acids and derivatives 0.960 Amino acids, peptides, and analogues 0.880 Amino acids and derivatives 0.870 Alpha amino acid amides 0.590 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 574.264 672 11.192 731132066095180537 731117898319164166 8442 +1 C19H18O4 [M + H]+ C19H19O4+ Shikimates and Phenylpropanoids 0.999 Lignans 0.727 Neolignans 0.317 Phenylpropanoids and polyketides 0.805 2-arylbenzofuran flavonoids 0.545 2-arylbenzofuran flavonoids 0.545 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 2-arylbenzofuran flavonoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 311.128 672 11.192 731131890936849903 731117898407244558 8444 +1 C24H30O7 [M + H3N + H]+ C24H34NO7+ Shikimates and Phenylpropanoids 0.987 Lignans 0.911 Furofuranoid lignans 0.405 Lignans, neolignans and related compounds 0.570 Furanoid lignans 0.529 Furanoid lignans 0.529 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 448.233 672 11.193 731131979008845936 731117898453381906 8445 +3 C18H27N3O4 [M + Na]+ C18H27N3NaO4+ Alkaloids 0.896 Histidine alkaloids 0.382 Imidazole alkaloids 0.385 Benzenoids 0.898 Phenol ethers 0.945 Anisoles 0.894 Anisoles 0.894 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 372.189 672 11.193 731131893491181062 731117898554045210 8447 +1 C33H36N2O7 [M + H]+ C33H37N2O7+ Shikimates and Phenylpropanoids 0.893 Coumarins 0.620 Simple coumarins 0.195 Organoheterocyclic compounds 0.880 Benzopyrans 0.716 1-benzopyrans 0.722 1-benzopyrans 0.722 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Pyranones and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; 1-benzopyrans; Aralkylamines; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 573.261 672 11.194 731132090493447152 731117898591793950 8448 +1 C22H26O5 [M + H]+ C22H27O5+ Shikimates and Phenylpropanoids 0.997 Lignans 0.984 Furanoid lignans 0.786 Lignans, neolignans and related compounds 0.740 Furanoid lignans 0.719 Furanoid lignans 0.719 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 371.186 672 11.194 731131911136618193 731117898642125602 8449 +3 C33H36N4O6 [M + H]+ C33H37N4O6+ Alkaloids 0.704 Tryptophan alkaloids 0.709 Carboline alkaloids 0.210 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.994 Amino acids, peptides, and analogues 0.856 Amino acids and derivatives 0.853 Amino acids and derivatives 0.853 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrroles; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Substituted pyrroles; Benzenoids; Indoles; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; 3-alkylindoles; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 585.272 672 11.194 731131838331888754 731117898684068646 8450 +1 C29H30N2O5 [M + H]+ C29H31N2O5+ Alkaloids 0.519 Lysine alkaloids 0.059 Cinnamic acid amides 0.046 Phenylpropanoids and polyketides 0.921 Cinnamic acids and derivatives 0.874 Cinnamic acids and derivatives 0.874 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 487.223 672 11.194 731131854589011196 731117898730205994 8451 +1 C35H43N3O6 [M + H]+ C35H44N3O6+ Alkaloids 0.553 Tyrosine alkaloids 0.186 Isoquinoline alkaloids 0.126 Organic acids and derivatives 0.866 Carboxylic acids and derivatives 0.773 Amino acids, peptides, and analogues 0.659 Amino acids and derivatives 0.658 Amino acids and derivatives 0.658 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 602.323 672 11.195 731131935144814470 731117898772149038 8452 +1 C33H36N2O6 [M + Na]+ C33H36N2NaO6+ Alkaloids 0.803 Tyrosine alkaloids 0.667 Isoquinoline alkaloids 0.189 Benzenoids 0.979 Phenol ethers 0.655 Phenol ethers 0.655 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 579.247 672 11.195 731131897115059752 731117898856035126 8454 +1 C20H20O5 [M + H]+ C20H21O5+ Shikimates and Phenylpropanoids 0.998 Lignans 0.916 Neolignans 0.336 Lignans, neolignans and related compounds 0.788 Lignans, neolignans and related compounds 0.788 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Phenylpropanoids and polyketides; Benzodioxoles; Benzofurans; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 2-arylbenzofuran flavonoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 341.139 672 11.195 731132108344405142 731117898814092082 8453 +1 C22H29NO4 [M + H]+ C22H30NO4+ Alkaloids 0.522 Lysine alkaloids 0.917 Piperidine alkaloids 0.950 Organoheterocyclic compounds 0.997 Benzodioxoles 0.996 Benzodioxoles 0.996 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 372.217 672 11.195 731132133262765424 731117898897978170 8455 +1 C14H16O3 [M + H]+ C14H17O3+ Shikimates and Phenylpropanoids 0.669 Coumarins 0.247 Simple coumarins 0.052 Benzenoids 0.990 Phenol ethers 0.875 Anisoles 0.890 Anisoles 0.890 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 233.118 672 11.196 731131916677293841 731117898935726910 8456 +1 C23H42NO7P [M + H]+ C23H43NO7P+ Fatty acids 1.000 Glycerophospholipids 1.000 Glycerophosphoethanolamines 0.998 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.990 Amino acids and derivatives 0.989 Amino acids and derivatives 0.989 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Amino acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Monoalkylamines; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Phosphoethanolamines; Lysophosphatidylethanolamines; Secondary alcohols; 1-acyl-sn-glycero-3-phosphoethanolamines; Carbonyl compounds; Glycerophosphoethanolamines; Amines; Primary amines; Alkyl phosphates; Dialkyl phosphates; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 476.278 672 11.196 731131838965228697 731117898981864258 8457 +1 C27H24O7 [M + H]+ C27H25O7+ Shikimates and Phenylpropanoids 0.996 Lignans 0.726 Chalcones 0.158 Benzenoids 0.998 Phenols 0.899 Benzenediols 0.860 Catechols 0.851 Catechols 0.851 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Catechols; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzenediols; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 461.160 672 11.196 731131856191235335 731117899023807302 8458 +2 C33H40N4O8 [M - H2O + H]+ C33H39N4O7+ Polyketides 0.613 Oligopeptides 0.595 Depsipeptides 0.268 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.993 Amino acids, peptides, and analogues 0.714 Amino acids and derivatives 0.697 Alpha amino acids and derivatives 0.528 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Macrolactams; Alcohols and polyols; Lactams; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 603.282 672 11.196 731131907420464775 731117899065750346 8459 +1 C33H36N2O6 [M + H]+ C33H37N2O6+ Alkaloids 0.670 Tyrosine alkaloids 0.258 Isoquinoline alkaloids 0.427 Organoheterocyclic compounds 1.000 Benzopyrans 0.740 1-benzopyrans 0.737 1-benzopyrans 0.737 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Piperidines; Ethers; Phenylpropanoids and polyketides; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; 1-benzopyrans; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 557.265 672 11.196 731131932477237115 731117899111887694 8460 +1 C20H22O4 [M + H]+ C20H23O4+ Shikimates and Phenylpropanoids 0.942 Lignans 0.451 Neolignans 0.085 Benzenoids 0.997 Phenol ethers 0.601 Anisoles 0.628 Anisoles 0.628 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 327.159 672 11.196 731131958641305590 731117899153830738 8461 +1 C14H19NO [M + H]+ C14H20NO+ Alkaloids 0.988 Lysine alkaloids 0.424 Terpenoid alkaloids 0.169 Organoheterocyclic compounds 0.878 Azacyclic compounds 0.871 Azacyclic compounds 0.871 Organic compounds; Organoheterocyclic compounds; Organonitrogen compounds; Organooxygen compounds; Amines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 218.154 672 11.196 731131979889649799 731117899229328214 8462 +1 C27H24O6 [M + H]+ C27H25O6+ Shikimates and Phenylpropanoids 0.998 Flavonoids 0.445 Chalcones 0.391 Benzenoids 0.999 Phenol ethers 0.538 Phenol ethers 0.538 Organic compounds; Organoheterocyclic compounds; Styrenes; Ketones; Alkyl aryl ethers; Phenols; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzenediols; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl ketones; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 445.165 672 11.198 731132082742373316 731117899271271258 8464 +1 C22H28O5 [M + Na]+ C22H28NaO5+ Shikimates and Phenylpropanoids 0.996 Lignans 0.993 Furanoid lignans 0.799 Lignans, neolignans and related compounds 0.876 Dibenzylbutane lignans 0.601 Dibenzylbutane lignans 0.601 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 395.184 672 11.199 731131958846826497 731117899342574434 8466 +1 C26H42O6 [M + Na]+ C26H42NaO6+ Terpenoids 0.480 Fatty esters 0.499 Wax monoesters 0.151 Lipids and lipid-like molecules 0.917 Fatty Acyls 0.875 Fatty acid esters 0.917 Fatty acid esters 0.917 Organic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 473.288 672 11.199 731131917537126173 731117899380323174 8467 +1 C29H53N5O5 [M + H]+ C29H54N5O5+ Amino acids and Peptides 0.374 Oligopeptides 0.669 Tripeptides 0.180 Organic acids and derivatives 0.975 Carboxylic acids and derivatives 0.927 Amino acids, peptides, and analogues 0.729 Amino acids and derivatives 0.720 Amino acids and derivatives 0.720 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 552.412 672 11.201 731134824718301522 731117899418071914 8468 +4 C44H50N2O8 [M + H]+ C44H51N2O8+ Alkaloids 0.671 Tyrosine alkaloids 0.809 Isoquinoline alkaloids 0.276 Benzenoids 0.956 Phenol ethers 0.638 Anisoles 0.516 Anisoles 0.516 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 735.362 672 11.202 731131858909144342 731117899455820654 8469 +1 C26H42O6 [M + H]+ C26H43O6+ Shikimates and Phenylpropanoids 0.222 Phenylpropanoids (C6-C3) 0.423 Cinnamic acids and derivatives 0.478 Phenylpropanoids and polyketides 0.938 Cinnamic acids and derivatives 0.959 Hydroxycinnamic acids and derivatives 0.968 Coumaric acids and derivatives 0.945 Coumaric acids and derivatives 0.945 Organic compounds; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 451.306 672 11.202 731131848607933682 731117899493569394 8470 +1 C22H39NO3 [M + H]+ C22H40NO3+ Fatty acids 0.997 Fatty amides 0.854 N-acyl ethanolamines (endocannabinoids) 0.695 Lipids and lipid-like molecules 0.924 Fatty Acyls 0.902 Fatty amides 0.831 N-acyl amines 0.788 N-acyl amines 0.788 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 366.301 672 11.203 731131907378521727 731117899535512438 8471 +1 C34H43N3O6 [M + H]+ C34H44N3O6+ Alkaloids 0.491 Flavonoids 0.068 Polyamines 0.052 Organic acids and derivatives 0.960 Carboxylic acids and derivatives 0.926 Amino acids, peptides, and analogues 0.810 Amino acids and derivatives 0.810 Amino acids and derivatives 0.810 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Benzopyrans; Alkyl aryl ethers; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; 1-benzopyrans; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 590.323 672 11.203 731132022973540650 731117899573261178 8472 +1 C19H19O4 [M + H]+ C19H20O4+ Shikimates and Phenylpropanoids 0.999 Diarylheptanoids 0.921 Linear diarylheptanoids 0.643 Benzenoids 0.999 Phenols 0.915 Methoxyphenols 0.838 Methoxyphenols 0.838 Organic compounds; Styrenes; Ketones; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Acryloyl compounds; Organooxygen compounds; Enones; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Alpha,beta-unsaturated carbonyl compounds; Alpha,beta-unsaturated ketones; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 312.135 672 11.204 731131875589891434 731117899611009918 8473 +1 C18H20FN3O5 [M + K]+ C18H20FKN3O5+ Alkaloids 0.420 Anthranilic acid alkaloids 0.312 Acridone alkaloids 0.057 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.996 Amino acids, peptides, and analogues 0.917 Amino acids and derivatives 0.918 Amino acids 0.782 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Aminoquinolines and derivatives; Quinolones and derivatives; Pyridines and derivatives; Piperazines; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Aryl fluorides; Monocarboxylic acids and derivatives; Fluoroquinolones; Carboxylic acids; Quinolines and derivatives; Pyridinecarboxylic acids and derivatives; Organofluorides; Hydroquinolines; Hydroquinolones; Diazinanes; Pyridinecarboxylic acids; Benzenoids; Amines; Tertiary amines; Tertiary alkylarylamines; Quinoline carboxylic acids; Aryl halides; N-arylpiperazines; Vinylogous amides; Dialkylarylamines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Amino acids; Haloquinolines; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 416.101 672 11.206 731132050907605579 731117899686507394 8474 +1 C21H22O4 [M + H]+ C21H23O4+ Shikimates and Phenylpropanoids 0.984 Lignans 0.366 Neolignans 0.072 Lignans, neolignans and related compounds 0.522 Lignans, neolignans and related compounds 0.522 Organic compounds; Organoheterocyclic compounds; Furans; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 2-arylbenzofuran flavonoids; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 339.159 672 11.207 731131877489911168 731117899762004870 8476 +1 C19H22ClN3O3 [M + K]+ C19H22ClKN3O3+ Amino acids and Peptides 0.261 Small peptides 0.154 Aminoacids 0.040 Benzenoids 0.998 Benzene and substituted derivatives 0.980 Phenoxyacetic acid derivatives 0.627 Phenoxyacetic acid derivatives 0.627 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Phenoxyacetic acid derivatives; Azoles; Aryl chlorides; Chlorobenzenes; Monocarboxylic acids and derivatives; Carboxylic acids; Organochlorides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 414.100 673 11.209 731131957412374507 731117899803947914 8478 +2 C19H25O4 [M + Na]+ C19H25NaO4+ Terpenoids 0.868 Diterpenoids 0.839 Abietane diterpenoids 0.195 Benzenoids 0.949 Phenol ethers 0.600 Anisoles 0.657 Anisoles 0.657 Organic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Prenol lipids; Organooxygen compounds; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 340.163 673 11.210 731131867771708724 731117899875251086 8479 +1 C20H23NO4 [M + Na]+ C20H23NNaO4+ Alkaloids 0.963 Tyrosine alkaloids 0.841 Isoquinoline alkaloids 0.616 Benzenoids 0.993 Phenol ethers 0.846 Anisoles 0.738 Anisoles 0.738 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 364.152 673 11.212 731131919122573090 731117899912999826 8481 +1 C13H9O3 [M + H]+ C13H10O3+ Polyketides 0.457 Naphthalenes 0.355 Naphthoquinones 0.313 Benzenoids 0.986 Phenols 0.499 1-hydroxy-2-unsubstituted benzenoids 0.513 1-hydroxy-2-unsubstituted benzenoids 0.513 Organic compounds; Organoheterocyclic compounds; Organooxygen compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 214.063 673 11.212 731131859584427293 731117899950748566 8482 +1 C17H24FN3O2 [M + Na]+ C17H24FN3NaO2+ Alkaloids 0.662 Lysine alkaloids 0.087 Tropane alkaloids 0.037 Benzenoids 0.969 Phenol ethers 0.659 Phenol ethers 0.659 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Alkyl aryl ethers; Piperidines; Ethers; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl fluorides; Fluorobenzenes; Organofluorides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 344.176 673 11.212 731131866341451048 731117900026246046 8484 +1 C15H12O4 [M + H]+ C15H13O4+ Shikimates and Phenylpropanoids 0.888 Flavonoids 0.305 Pterocarpan 0.389 Organoheterocyclic compounds 0.734 Benzopyrans 0.558 1-benzopyrans 0.565 1-benzopyrans 0.565 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Phenols; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 257.081 673 11.212 731131885815604653 731117899988497306 8483 +1 C40H46N2O8 [M + Na]+ C40H46N2NaO8+ Alkaloids 0.979 Tyrosine alkaloids 0.998 Isoquinoline alkaloids 0.893 Organoheterocyclic compounds 0.711 Tetrahydroisoquinolines 0.711 Tetrahydroisoquinolines 0.711 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Tetrahydroisoquinolines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 705.315 673 11.212 731131888084723139 731117900072383394 8485 +2 C15H18FN3O2 [M + H]+ C15H19FN3O2+ Alkaloids 0.852 Lysine alkaloids 0.322 Piperidine alkaloids 0.124 Organoheterocyclic compounds 0.997 Benzodioxoles 0.931 Benzodioxoles 0.931 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Ethers; Organic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Azoles; Aryl fluorides; Fluorobenzenes; Organofluorides; Acetals; Benzene and substituted derivatives; Benzenoids; Amines; Aryl halides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 292.144 673 11.212 731131876852376949 731117900110132134 8486 +1 C13H16O5 [M + H]+ C13H17O5+ Polyketides 0.861 Phloroglucinols 0.839 Acyl phloroglucinols 0.550 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbonyl compounds 0.978 Ketones 0.836 Alkyl-phenylketones 0.765 Organic compounds; Ketones; Acetophenones; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl ketones; Aryl alkyl ketones; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Phenylketones; Alkyl-phenylketones; Organic oxygen compounds; Phenoxy compounds; Chemical entities 253.107 673 11.213 731131887346525624 731117900156269482 8487 +1 C16H26N2O3 [M + Na]+ C16H26N2NaO3+ Alkaloids 0.997 Lysine alkaloids 0.999 Piperidine alkaloids 0.999 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 317.184 673 11.214 731131895743522335 731117900273709998 8488 +1 C31H57N5O6 [M + H]+ C31H58N5O6+ Amino acids and Peptides 0.360 Oligopeptides 0.797 Cyclic peptides 0.215 Organic acids and derivatives 0.978 Carboxylic acids and derivatives 0.939 Amino acids, peptides, and analogues 0.725 Amino acids and derivatives 0.716 Amino acids and derivatives 0.716 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperazines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Diazinanes; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 596.438 673 11.215 731131881772295574 731117900311458738 8491 +1 C32H36N2O6 [M + H]+ C32H37N2O6+ Alkaloids 0.943 Lysine alkaloids 0.699 Piperidine alkaloids 0.884 Organoheterocyclic compounds 1.000 Benzodioxoles 0.990 Benzodioxoles 0.990 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 545.265 673 11.215 731131930736600944 731117900353401782 8492 +2 C17H23F3N2O2 [M + H]+ C17H24F3N2O2+ Alkaloids 0.594 Small peptides 0.080 Tropane alkaloids 0.024 Organic acids and derivatives 0.745 Carboxylic acids and derivatives 0.783 Amino acids, peptides, and analogues 0.632 Amino acids and derivatives 0.632 Amino acids and derivatives 0.632 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Benzoic acids and derivatives; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Alkyl fluorides; Carboxylic acid derivatives; Organofluorides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Alkyl halides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Trifluoromethylbenzenes; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 345.179 673 11.215 731131907672123033 731117900395344826 8493 +1 C40H46N2O8 [M + H]+ C40H47N2O8+ Alkaloids 0.785 Tyrosine alkaloids 0.225 Piperidine alkaloids 0.382 Organic acids and derivatives 0.996 Carboxylic acids and derivatives 0.990 Amino acids, peptides, and analogues 0.678 Amino acids and derivatives 0.674 Alpha amino acids and derivatives 0.649 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 683.333 673 11.216 731131890735523300 731117900433093566 8494 +1 C21H24O5 [M + H]+ C21H25O5+ Shikimates and Phenylpropanoids 1.000 Lignans 0.999 Dibenzylbutane lignans 0.768 Lignans, neolignans and related compounds 0.966 Dibenzylbutane lignans 0.678 Dibenzylbutane lignans 0.678 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Catechols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Benzenediols; Lignans, neolignans and related compounds; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryltetralin lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 357.170 673 11.216 731131889846330841 731117900475036610 8495 +1 C17H21O7 [M + Na]+ C17H21NaO7+ Shikimates and Phenylpropanoids 0.994 Flavonoids 0.954 Flavones 0.701 Phenylpropanoids and polyketides 0.969 Flavonoids 0.857 O-methylated flavonoids 0.894 7-O-methylated flavonoids 0.636 7-O-methylated flavonoids 0.636 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavones; Benzene and substituted derivatives; Phenol ethers; Benzenoids; O-methylated flavonoids; 7-O-methylated flavonoids; 3'-O-methylated flavonoids; 4'-O-methylated flavonoids; 1-benzopyrans; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 360.116 673 11.217 731131903284880991 731117900512785350 8496 +1 C35H38N2O6 [M + H]+ C35H39N2O6+ Alkaloids 0.994 Lysine alkaloids 0.937 Piperidine alkaloids 0.939 Alkaloids and derivatives 0.637 Alkaloids and derivatives 0.637 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 583.281 673 11.218 731131919823021867 731117900554728394 8497 +1 C18H29NO2 [M + H]+ C18H30NO2+ Alkaloids 0.845 Pseudoalkaloids (transamidation) 0.670 Phenylalanine-derived alkaloids 0.464 Benzenoids 0.926 Phenols 0.561 1-hydroxy-2-unsubstituted benzenoids 0.603 1-hydroxy-2-unsubstituted benzenoids 0.603 Organic compounds; Alcohols and polyols; Phenols; Organonitrogen compounds; Organooxygen compounds; Dialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Alkanolamines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 292.227 673 11.219 731131894300681745 731117900592477134 8498 +1 C24H29NO3 [M + H]+ C24H30NO3+ Alkaloids 0.882 Lysine alkaloids 0.986 Piperidine alkaloids 0.995 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 380.223 673 11.219 731131938785470375 731117900630225874 8499 +1 C32H36N2O6 [M + Na]+ C32H36N2NaO6+ Alkaloids 0.823 Tyrosine alkaloids 0.521 Isoquinoline alkaloids 0.147 Organic acids and derivatives 0.922 Carboxylic acids and derivatives 0.870 Amino acids, peptides, and analogues 0.518 Amino acids and derivatives 0.519 Amino acids and derivatives 0.519 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Ketones; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 567.247 673 11.219 731131906791319156 731117900747666398 8502 +1 C20H22NO4 [M + H]+ C20H23NO4+ Alkaloids 0.956 Lysine alkaloids 0.972 Piperidine alkaloids 0.984 Organoheterocyclic compounds 1.000 Benzodioxoles 0.523 Benzodioxoles 0.523 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 341.163 673 11.219 731131935199340433 731117900709917658 8501 +1 C23H26O6 [M + H]+ C23H27O6+ Shikimates and Phenylpropanoids 0.942 Lignans 0.612 Furofuranoid lignans 0.107 Benzenoids 0.986 Benzene and substituted derivatives 0.509 Methoxybenzenes 0.580 Dimethoxybenzenes 0.505 Dimethoxybenzenes 0.505 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cyclic ketones; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Phenoxy compounds; Chemical entities 399.181 673 11.219 731132027625023819 731117900789609442 8503 +1 C25H37NO6 [M + H]+ C25H38NO6+ Alkaloids 0.994 Tyrosine alkaloids 0.761 Phenylethylamines 0.103 Benzenoids 0.996 Phenols 0.867 Benzenediols 0.846 Catechols 0.908 Catechols 0.908 Organic compounds; Alkyl aryl ethers; Phenols; Catechols; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzenediols; Carbonyl compounds; Dialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 448.270 673 11.220 731131910935291579 731117900869301226 8505 +2 C32H65NO11 [M + H]+ C32H66NO11+ Fatty acids 0.625 Spingolipids 0.634 Sphingoid bases 0.463 Organic acids and derivatives 0.988 Carboxylic acids and derivatives 0.970 Amino acids, peptides, and analogues 0.683 Amino acids and derivatives 0.683 Amino acids 0.507 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Polyols; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 640.464 673 11.221 731131928018691918 731117900907049966 8506 +1 C19H18O7 [M + H]+ C19H19O7+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.993 Flavones 0.992 Phenylpropanoids and polyketides 0.998 Flavonoids 0.991 O-methylated flavonoids 0.988 5-O-methylated flavonoids 0.740 5-O-methylated flavonoids 0.740 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Phenols; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavones; Benzene and substituted derivatives; Phenol ethers; Benzenoids; O-methylated flavonoids; 5-O-methylated flavonoids; 6-O-methylated flavonoids; 7-O-methylated flavonoids; 3'-O-methylated flavonoids; 4'-O-methylated flavonoids; Hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Vinylogous esters; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-4-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 359.113 673 11.222 731131911862232814 731117900986741750 8508 +1 C26H37N7O8 [M + Na]+ C26H37N7NaO8+ Carbohydrates 0.624 Nucleosides 0.785 Purine nucleosides 0.651 Nucleosides, nucleotides, and analogues 0.698 Purine nucleosides 0.737 Purine nucleosides 0.737 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrimidines and pyrimidine derivatives; Imidazoles; Alcohols and polyols; Purines and purine derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Nucleosides, nucleotides, and analogues; Organooxygen compounds; Amino acids and derivatives; Azoles; Purine nucleosides; Carboxylic acid derivatives; Aminopyrimidines and derivatives; Diazines; Imidazopyrimidines; Carbonyl compounds; Glycosylamines; Benzene and substituted derivatives; Substituted imidazoles; N-substituted imidazoles; Benzenoids; Amines; Primary amines; 6-aminopurines; Imidolactams; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 598.261 673 11.223 731131920435390263 731117901108376578 8511 +1 C13H16O3 [M + H]+ C13H17O3+ Shikimates and Phenylpropanoids 0.780 Phenylpropanoids (C6-C3) 0.669 Cinnamic acids and derivatives 0.268 Benzenoids 0.997 Benzene and substituted derivatives 0.794 Methoxybenzenes 0.807 Dimethoxybenzenes 0.531 Dimethoxybenzenes 0.531 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 221.118 673 11.223 731131966249773059 731117901062239230 8510 +1 C24H32O7 [M + Na]+ C24H32NaO7+ Shikimates and Phenylpropanoids 0.994 Lignans 0.990 Neolignans 0.919 Lignans, neolignans and related compounds 0.718 Lignans, neolignans and related compounds 0.718 Organic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Secondary alcohols; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Phenylpropanes; Aromatic alcohols; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 455.205 673 11.224 731131911073703622 731117901146125318 8512 +1 C33H38N2O7 [M + K]+ C33H38KN2O7+ Shikimates and Phenylpropanoids 0.233 Coumarins 0.104 Piperidine alkaloids 0.190 Organoheterocyclic compounds 0.989 Benzodioxoles 0.963 Benzodioxoles 0.963 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Acetals; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 613.232 673 11.224 731131943025911754 731117901284537362 8515 +1 C33H38N2O7 [M + H]+ C33H39N2O7+ Amino acids and Peptides 0.316 Tyrosine alkaloids 0.186 Isoquinoline alkaloids 0.064 Organoheterocyclic compounds 0.986 Pyrrolidines 0.791 Phenylpyrrolidines 0.696 Phenylpyrrolidines 0.696 Organic compounds; Organoheterocyclic compounds; Pyrroles; Ketones; Alkyl aryl ethers; Lactams; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenylpyrrolidines; Phenol ethers; Benzenoids; N-alkylpyrrolidines; Vinylogous acids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 575.276 673 11.224 731131973606582332 731117901188068362 8513 +1 C33H38N2O7 [M + Na]+ C33H38N2NaO7+ Alkaloids 0.670 Tyrosine alkaloids 0.728 Isoquinoline alkaloids 0.276 Benzenoids 0.998 Phenol ethers 0.912 Anisoles 0.872 Anisoles 0.872 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 597.258 673 11.224 731132037011876237 731117901242594318 8514 +1 C19H23NO3 [M + Na]+ C19H23NNaO3+ Alkaloids 0.877 Lysine alkaloids 0.368 Piperidine alkaloids 0.303 Benzenoids 0.954 Benzene and substituted derivatives 0.837 Benzene and substituted derivatives 0.837 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 336.158 673 11.224 731131913514788602 731117901385200666 8517 +1 C19H23NO3 [M + H]+ C19H24NO3+ Alkaloids 0.999 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 314.176 673 11.224 731131970649597966 731117901343257622 8516 +1 C27H39NO8 [M + H]+ C27H40NO8+ Alkaloids 0.335 Tyrosine alkaloids 0.552 Isoquinoline alkaloids 0.138 Benzenoids 0.942 Phenol ethers 0.891 Anisoles 0.878 Anisoles 0.878 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Phenol ethers; Benzenoids; Amines; Aralkylamines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 506.275 674 11.226 731131982548838551 731117901469086754 8519 +1 C26H28N4O4 [M + K]+ C26H28KN4O4+ Alkaloids 0.666 Tryptophan alkaloids 0.665 Carboline alkaloids 0.136 Organic acids and derivatives 0.918 Carboxylic acids and derivatives 0.885 Amino acids, peptides, and analogues 0.815 Amino acids and derivatives 0.811 Alpha amino acids and derivatives 0.704 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrroles; Piperazines; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Diazinanes; Benzenoids; Amines; Indoles; N-alkylpiperazines; Aralkylamines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; 3-alkylindoles; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 499.173 674 11.226 731132052979591777 731117901515224102 8520 +1 C31H44O9 [M + K]+ C31H44KO9+ Terpenoids 0.569 Triterpenoids 0.403 Tetraketide meroterpenoids 0.145 Lipids and lipid-like molecules 0.787 Steroids and steroid derivatives 0.623 Steroids and steroid derivatives 0.623 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Steroids and steroid derivatives; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 599.264 674 11.227 731131970959976473 731117901557167146 8521 +1 C25H32O8 [M + H3N + H]+ C25H36NO8+ Shikimates and Phenylpropanoids 0.999 Lignans 0.999 Furanoid lignans 0.903 Lignans, neolignans and related compounds 0.937 Furanoid lignans 0.896 Tetrahydrofuran lignans 0.596 7,7'-epoxylignans 0.663 7,7'-epoxylignans 0.663 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 478.244 674 11.228 731131978329368670 731117901599110190 8522 +1 C25H32O8 [M + Na]+ C25H32NaO8+ Shikimates and Phenylpropanoids 0.999 Lignans 0.999 Furanoid lignans 0.880 Lignans, neolignans and related compounds 0.946 Furanoid lignans 0.839 Tetrahydrofuran lignans 0.641 7,7'-epoxylignans 0.671 7,7'-epoxylignans 0.671 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 7,7'-epoxylignans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 483.199 674 11.228 731132219623485213 731117901641053234 8523 +1 C21H28O6 [M + H]+ C21H29O6+ Polyketides 0.720 Cyclic polyketides 0.320 Linear polyenes 0.180 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.865 Alkyl aryl ethers 0.719 Alkyl aryl ethers 0.719 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Vinylogous esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 377.196 674 11.229 731131973463975985 731117901678801974 8524 +3 C32H36N6O4 [M + Na]+ C32H36N6NaO4+ Alkaloids 0.649 Tryptophan alkaloids 0.120 Pyrroloindole alkaloids 0.060 Organic acids and derivatives 0.961 Carboxylic acids and derivatives 0.922 Amino acids, peptides, and analogues 0.893 Amino acids and derivatives 0.891 Alpha amino acids and derivatives 0.569 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; N-acylpyrrolidines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 591.271 674 11.229 731132018603075840 731117901758493754 8525 +1 C13H25F2N3O2 [M + Na]+ C13H25F2N3NaO2+ Alkaloids 0.722 Histidine alkaloids 0.245 Imidazole alkaloids 0.248 Organoheterocyclic compounds 0.989 Piperidines 0.871 N-acylpiperidines 0.695 N-acylpiperidines 0.695 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Azoles; Carboxylic acid amides; Alkyl fluorides; Carboxylic acid derivatives; Organofluorides; Tertiary carboxylic acid amides; Carbonyl compounds; Alkyl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 316.182 674 11.231 731131982242654347 731117901796242494 8527 +1 C24H30O7 [M + H]+ C24H31O7+ Shikimates and Phenylpropanoids 0.998 Lignans 0.999 Furanoid lignans 0.881 Lignans, neolignans and related compounds 0.942 Furanoid lignans 0.945 Tetrahydrofuran lignans 0.635 7,7'-epoxylignans 0.801 7,7'-epoxylignans 0.801 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Furofurans; Dibenzylbutane lignans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 431.207 674 11.232 731132016384289004 731117901838185538 8528 +1 C36H45N5O5 [M + Na]+ C36H45N5NaO5+ Alkaloids 0.765 Peptide alkaloids 0.204 Indole diketopiperazine alkaloids (L-Trp, L-Pro) 0.145 Organic acids and derivatives 0.976 Carboxylic acids and derivatives 0.959 Amino acids, peptides, and analogues 0.923 Amino acids and derivatives 0.922 Alpha amino acids and derivatives 0.589 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Piperazines; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Diazinanes; Benzenoids; Amines; Tertiary amines; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 650.329 674 11.233 731132047053040139 731117901880128582 8529 +1 C39H46N2O7 [M + H]+ C39H47N2O7+ Alkaloids 0.884 Lysine alkaloids 0.462 Piperidine alkaloids 0.842 Organoheterocyclic compounds 0.999 Benzodioxoles 0.661 Benzodioxoles 0.661 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 655.338 674 11.233 731131976601315399 731117901917877322 8530 +1 C39H46N2O7 [M + Na]+ C39H46N2NaO7+ Alkaloids 0.452 Macrolides 0.290 Cytochalasan alkaloids 0.251 Benzenoids 0.722 Benzenoids 0.722 Organic compounds; Organoheterocyclic compounds; Ketones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 677.320 674 11.233 731131977184323666 731117901955626062 8531 +1 C26H37NO4 [M + H]+ C26H38NO4+ Alkaloids 0.174 Linear polyketides 0.281 Piperidine alkaloids 0.529 Lipids and lipid-like molecules 0.846 Fatty Acyls 0.811 Fatty amides 0.802 N-acyl amines 0.811 N-acyl amines 0.811 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 428.280 674 11.234 731132042804210106 731117902035317846 8533 +1 C19H29N3O5 [M + Na]+ C19H29N3NaO5+ Alkaloids 0.700 Tyrosine alkaloids 0.051 Imidazole alkaloids 0.041 Organic oxygen compounds 1.000 Organooxygen compounds 0.992 Ethers 0.675 Alkyl aryl ethers 0.535 Alkyl aryl ethers 0.535 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organonitrogen compounds; Organooxygen compounds; Amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 402.200 674 11.234 731132008490608854 731117902081455194 8534 +1 C14H12O3 [M + H]+ C14H13O3+ Shikimates and Phenylpropanoids 0.743 Naphthalenes 0.520 Naphthoquinones 0.200 Benzenoids 0.998 Naphthalenes 0.758 Naphthalenes 0.758 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Alkyl aryl ethers; Ethers; Organooxygen compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 229.086 674 11.234 731132010885556449 731117902161146974 8535 +1 C25H32O8 [M + H]+ C25H33O8+ Shikimates and Phenylpropanoids 0.999 Lignans 0.999 Furanoid lignans 0.937 Lignans, neolignans and related compounds 0.949 Furanoid lignans 0.900 Tetrahydrofuran lignans 0.751 7,7'-epoxylignans 0.846 7,7'-epoxylignans 0.846 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 461.217 674 11.234 731132044335131100 731117902207284322 8537 +1 C35H45N3O6 [M + H]+ C35H46N3O6+ Alkaloids 0.782 Lysine alkaloids 0.097 Piperidine alkaloids 0.246 Organic acids and derivatives 0.962 Carboxylic acids and derivatives 0.925 Amino acids, peptides, and analogues 0.559 Amino acids and derivatives 0.556 Amino acids and derivatives 0.556 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 604.339 674 11.235 731131952697976800 731117902249227366 8538 +1 C33H38N2O6 [M + H]+ C33H39N2O6+ Alkaloids 0.605 Lysine alkaloids 0.161 Piperidine alkaloids 0.415 Organic acids and derivatives 0.996 Carboxylic acids and derivatives 0.984 Amino acids, peptides, and analogues 0.504 Amino acids and derivatives 0.503 Amino acids and derivatives 0.503 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 559.281 674 11.236 731131972725778469 731117902328919150 8540 +1 C12H16O3 [M + H]+ C12H17O3+ Shikimates and Phenylpropanoids 0.832 Phenylpropanoids (C6-C3) 0.996 Cinnamic acids and derivatives 0.928 Benzenoids 0.999 Phenol ethers 0.996 Anisoles 0.993 Anisoles 0.993 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 209.117 674 11.236 731131987464562861 731117902291170410 8539 +1 C20H23NO4 [M + H]+ C20H24NO4+ Alkaloids 0.987 Lysine alkaloids 0.997 Piperidine alkaloids 0.999 Organoheterocyclic compounds 1.000 Benzodioxoles 0.993 Benzodioxoles 0.993 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 342.171 674 11.236 731131982804691106 731117902370862194 8541 +1 C19H23NO4 [M + H]+ C19H24NO4+ Alkaloids 0.997 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Alkaloids and derivatives 0.523 Alkaloids and derivatives 0.523 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 330.170 674 11.236 731132145749208487 731117902408610934 8542 +1 C18H39NO3 [M + H]+ C18H40NO3+ Fatty acids 0.987 Spingolipids 0.992 Sphingoid bases 0.986 Benzenoids 0.821 Phenol ethers 0.938 Anisoles 0.889 Anisoles 0.889 Organic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Monoalkylamines; Secondary alcohols; 1,2-aminoalcohols; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Primary amines; Alkanolamines; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 318.301 674 11.236 731132016782747895 731117902446359674 8543 +1 C23H30O6 [M + Na]+ C23H30NaO6+ Shikimates and Phenylpropanoids 0.997 Lignans 0.996 Furanoid lignans 0.740 Lignans, neolignans and related compounds 0.799 Lignans, neolignans and related compounds 0.799 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Phenylpropanes; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 425.194 674 11.236 731132055378733698 731117902484108414 8544 +1 C26H21ClN10O2 [M + Na]+ C26H21ClN10NaO2+ Alkaloids 0.526 Tryptophan alkaloids 0.176 Benzodiazepine alkaloids 0.028 Organohalogen compounds 1.000 Aryl halides 0.997 Aryl chlorides 0.998 Aryl chlorides 0.998 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Aryl chlorides; Carboxylic acid derivatives; Organochlorides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 563.143 674 11.237 731132041218763182 731117902559605894 8546 +1 C16H21NO2 [M + H]+ C16H22NO2+ Alkaloids 0.948 Ornithine alkaloids 0.480 Piperidine alkaloids 0.084 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbonyl compounds 0.685 Ketones 0.564 Aryl alkyl ketones 0.576 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Pyrrolidines; Ethers; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Aryl alkyl ketones; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 260.165 674 11.238 731132047539579411 731117902597354634 8547 +1 C31H35NO7 [M + H]+ C31H36NO7+ Alkaloids 0.837 Tyrosine alkaloids 0.800 Isoquinoline alkaloids 0.751 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.968 Diarylethers 0.585 Diarylethers 0.585 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Diarylethers; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 534.249 674 11.238 731132251269509191 731117902639297678 8548 +1 C21H30N2O3 [M + H]+ C21H31N2O3+ Alkaloids 0.998 Lysine alkaloids 0.999 Piperidine alkaloids 0.998 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.996 Amino acids, peptides, and analogues 0.581 Amino acids and derivatives 0.579 Amino acids and derivatives 0.579 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 359.233 674 11.240 731132049598982719 731117902718989462 8550 +1 C16H21NO2 [M + Na]+ C16H21NNaO2+ Alkaloids 0.630 Small peptides 0.191 Phenylalanine-derived alkaloids 0.096 Organic acids and derivatives 0.905 Carboxylic acids and derivatives 0.830 Amino acids, peptides, and analogues 0.523 Amino acids and derivatives 0.523 Amino acids and derivatives 0.523 Organic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 282.147 674 11.241 731132048688818712 731117902752543898 8551 +1 C14H18O4 [M + H]+ C14H19O4+ Shikimates and Phenylpropanoids 0.375 Phenylpropanoids (C6-C3) 0.872 Cinnamic acids and derivatives 0.511 Benzenoids 0.995 Phenol ethers 0.982 Anisoles 0.974 Anisoles 0.974 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 251.128 675 11.243 731132000315910328 731117902794486942 8552 +1 C26H31NO5 [M + Na]+ C26H31NNaO5+ Alkaloids 0.605 Flavonoids 0.366 Chalcones 0.622 Benzenoids 0.998 Phenol ethers 0.979 Anisoles 0.964 Anisoles 0.964 Organic compounds; Organoheterocyclic compounds; Styrenes; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Acryloyl compounds; Organonitrogen compounds; Organooxygen compounds; Enones; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Alpha,beta-unsaturated carbonyl compounds; Aryl ketones; Alpha,beta-unsaturated ketones; Aralkylamines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 460.210 675 11.243 731132038148532643 731117902836429986 8553 +1 C16H21NO [M + H]+ C16H22NO+ Alkaloids 0.444 Phenylpropanoids (C6-C3) 0.482 Cinnamic acid amides 0.633 Organoheterocyclic compounds 0.777 Pyrrolidines 0.796 N-acylpyrrolidines 0.599 N-acylpyrrolidines 0.599 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 244.170 675 11.244 731132056507001485 731117902878373030 8554 +1 C39H46N2O6 [M + H]+ C39H47N2O6+ Alkaloids 0.940 Lysine alkaloids 0.323 Piperidine alkaloids 0.445 Organic acids and derivatives 0.983 Carboxylic acids and derivatives 0.970 Amino acids, peptides, and analogues 0.652 Amino acids and derivatives 0.651 Amino acids and derivatives 0.651 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Styrenes; Piperidines; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 639.343 675 11.244 731132066158095107 731117902920316074 8555 +1 C14H23NO [M + H]+ C14H24NO+ Fatty acids 0.715 Fatty amides 0.717 N-acyl amines 0.246 Organoheterocyclic compounds 0.823 Pyrrolidines 0.829 N-acylpyrrolidines 0.675 N-acylpyrrolidines 0.675 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 222.186 675 11.246 731132017323813114 731117903000007858 8557 +1 C35H40N2O7 [M + H]+ C35H41N2O7+ Amino acids and Peptides 0.655 Flavonoids 0.171 Chalcones 0.048 Organic acids and derivatives 0.986 Carboxylic acids and derivatives 0.940 Amino acids, peptides, and analogues 0.621 Amino acids and derivatives 0.619 Amino acids and derivatives 0.619 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Vinylogous acids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 601.292 675 11.247 731132036240124290 731117903046145206 8558 +1 C22H41NO3 [M + H]+ C22H42NO3+ Fatty acids 1.000 Fatty amides 0.992 N-acyl ethanolamines (endocannabinoids) 0.809 Lipids and lipid-like molecules 0.982 Fatty Acyls 0.978 Fatty amides 0.961 N-acyl amines 0.943 N-acyl amines 0.943 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acylethanolamines; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 368.316 675 11.248 731132042846153156 731117903125836986 8559 +1 C37H47N3O7 [M + H]+ C37H48N3O7+ Amino acids and Peptides 0.333 Ornithine alkaloids 0.117 Depsipeptides 0.042 Organic acids and derivatives 0.986 Carboxylic acids and derivatives 0.966 Amino acids, peptides, and analogues 0.821 Amino acids and derivatives 0.813 Amino acids and derivatives 0.813 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 646.349 675 11.249 731132022008850719 731117903163585726 8561 +1 C26H48NO7P [M + H]+ C26H49NO7P+ Fatty acids 1.000 Glycerophospholipids 1.000 Glycerophosphocholines 0.999 Lipids and lipid-like molecules 0.990 Glycerophospholipids 0.999 Glycerophosphocholines 0.998 Lysophosphatidylcholines 0.990 1-acyl-sn-glycero-3-phosphocholines 0.971 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Phosphocholines; Lysophosphatidylcholines; 1-acyl-sn-glycero-3-phosphocholines; Secondary alcohols; Carbonyl compounds; Glycerophosphocholines; Amines; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 518.325 675 11.250 731132052161702495 731117903205528770 8562 +1 C40H44N2O7 [M + Na]+ C40H44N2NaO7+ Alkaloids 0.887 Tyrosine alkaloids 0.976 Isoquinoline alkaloids 0.656 Benzenoids 0.991 Phenol ethers 0.809 Anisoles 0.780 Anisoles 0.780 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 687.305 675 11.250 731132058461547167 731117903243277510 8563 +1 C37H42N2O6 [M + H]+ C37H43N2O6+ Alkaloids 0.926 Lysine alkaloids 0.511 Piperidine alkaloids 0.710 Organoheterocyclic compounds 0.998 Benzodioxoles 0.925 Benzodioxoles 0.925 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 611.312 675 11.251 731132037196425624 731117903318774990 8565 +1 C35H40N2O7 [M + Na]+ C35H40N2NaO7+ Alkaloids 0.575 Macrolides 0.218 Cytochalasan alkaloids 0.116 Benzenoids 0.975 Phenol ethers 0.839 Anisoles 0.787 Anisoles 0.787 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 623.274 675 11.251 731132053591960184 731117903281026250 8564 +1 C15H21NO [M + H]+ C15H22NO+ Alkaloids 0.948 Lysine alkaloids 0.968 Piperidine alkaloids 0.947 Organoheterocyclic compounds 0.974 Piperidines 0.951 N-acylpiperidines 0.931 N-acylpiperidines 0.931 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 232.170 675 11.253 731132049397656123 731117903402661078 8567 +1 C21H24O4 [M + H]+ C21H25O4+ Shikimates and Phenylpropanoids 1.000 Lignans 0.996 Furanoid lignans 0.771 Lignans, neolignans and related compounds 0.950 Lignans, neolignans and related compounds 0.950 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 2-arylbenzofuran flavonoids; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 341.175 675 11.253 731132062852983500 731117903364912338 8566 +1 C11H12O4 [M + H]+ C11H13O4+ Polyketides 0.513 Phenylpropanoids (C6-C3) 0.323 Cinnamic acids and derivatives 0.190 Benzenoids 0.872 Phenol ethers 0.770 Anisoles 0.730 Anisoles 0.730 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 209.081 675 11.253 731132053466131052 731117903448798426 8568 +1 C23H28O7 [M + H]+ C23H29O7+ Shikimates and Phenylpropanoids 0.975 Lignans 0.971 Dibenzocyclooctadienes lignans 0.717 Lignans, neolignans and related compounds 0.639 Lignans, neolignans and related compounds 0.639 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 417.191 675 11.253 731132065923214062 731117903490741470 8569 +1 C22H28O6 [M + H]+ C22H29O6+ Shikimates and Phenylpropanoids 0.996 Lignans 0.996 Dibenzocyclooctadienes lignans 0.409 Lignans, neolignans and related compounds 0.863 Lignans, neolignans and related compounds 0.863 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 389.196 675 11.253 731132057115175571 731117903583016162 8570 +1 C23H28O6 [M + H]+ C23H29O6+ Shikimates and Phenylpropanoids 0.999 Lignans 0.999 Furanoid lignans 0.921 Lignans, neolignans and related compounds 0.950 Furanoid lignans 0.929 Tetrahydrofuran lignans 0.676 7,7'-epoxylignans 0.773 7,7'-epoxylignans 0.773 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 401.196 675 11.254 731132046734273021 731117903666902246 8572 +1 C26H31NO5 [M + H]+ C26H32NO5+ Alkaloids 0.764 Pseudoalkaloids (transamidation) 0.388 Cytochalasan alkaloids 0.115 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Ethers 0.811 Alkyl aryl ethers 0.612 Alkyl aryl ethers 0.612 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Alcohols and polyols; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 438.228 675 11.254 731132044616149479 731117903717233898 8574 +1 C40H44N2O7 [M + H]+ C40H45N2O7+ Alkaloids 0.926 Lysine alkaloids 0.582 Piperidine alkaloids 0.869 Organoheterocyclic compounds 1.000 Benzodioxoles 0.977 Benzodioxoles 0.977 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 665.323 675 11.256 731132062093814453 731117903792731378 8576 +1 C29H28O7 [M + Na]+ C29H28NaO7+ Polyketides 0.699 Naphthalenes 0.474 Bisnaphthalenes 0.584 Organoheterocyclic compounds 0.625 Benzopyrans 0.650 1-benzopyrans 0.584 Chromones 0.573 Chromones 0.573 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Phenols; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 511.173 676 11.258 731132066883709711 731117903872423162 8578 +1 C24H30O8 [M - H2O + H]+ C24H29O7+ Shikimates and Phenylpropanoids 0.999 Lignans 0.999 Furanoid lignans 0.731 Lignans, neolignans and related compounds 0.958 Furanoid lignans 0.921 Furofuran lignans 0.702 Furofuran lignans 0.702 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Acetals; Furofurans; Dibenzylbutane lignans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 429.191 676 11.259 731132086307531727 731117903914366206 8579 +1 C23H28O7 [M + Na]+ C23H28NaO7+ Shikimates and Phenylpropanoids 0.884 Lignans 0.801 Furofuranoid lignans 0.375 Lignans, neolignans and related compounds 0.508 Furanoid lignans 0.597 Furanoid lignans 0.597 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 439.173 676 11.260 731132020054305044 731117903952114946 8580 +1 C29H28O7 [M + H]+ C29H29O7+ Shikimates and Phenylpropanoids 0.673 Isoflavonoids 0.260 Isoflavones 0.424 Organoheterocyclic compounds 0.678 Benzopyrans 0.757 1-benzopyrans 0.735 1-benzopyrans 0.735 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Phenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Benzene and substituted derivatives; Benzenoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 489.191 676 11.260 731132023678183733 731117904002446598 8581 +2 C26H29N5O4 [M + H]+ C26H30N5O4+ Alkaloids 0.880 Lignans 0.206 Isoquinoline alkaloids 0.152 Organoheterocyclic compounds 0.998 Benzodioxoles 0.917 Benzodioxoles 0.917 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Azoles; Acetals; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 476.228 676 11.261 731132049280215601 731117904048583946 8582 +1 C22H26O6 [M + H]+ C22H27O6+ Shikimates and Phenylpropanoids 0.926 Lignans 0.869 Furanoid lignans 0.200 Lignans, neolignans and related compounds 0.537 Lignans, neolignans and related compounds 0.537 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 387.181 676 11.261 731132115927706841 731117904115692814 8583 +1 C22H24O5 [M + H]+ C22H25O5+ Shikimates and Phenylpropanoids 0.971 Lignans 0.344 Isoflavones 0.042 Benzenoids 0.992 Phenol ethers 0.844 Anisoles 0.863 Anisoles 0.863 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 369.170 676 11.262 731132069404486472 731117904157635858 8584 +1 C20H23NO3 [M + H]+ C20H24NO3+ Alkaloids 0.867 Lysine alkaloids 0.955 Piperidine alkaloids 0.987 Organoheterocyclic compounds 1.000 Benzodioxoles 0.995 Benzodioxoles 0.995 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 326.176 676 11.263 731132074404096874 731117904224744726 8585 +1 C13H22N6O4 [M + Na]+ C13H22N6NaO4+ Carbohydrates 0.976 Nucleosides 0.975 Purine nucleosides 0.963 Nucleosides, nucleotides, and analogues 0.753 Purine nucleosides 0.584 Purine nucleosides 0.584 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrimidines and pyrimidine derivatives; Imidazoles; Alcohols and polyols; Purines and purine derivatives; Organonitrogen compounds; Primary alcohols; Nucleosides, nucleotides, and analogues; Organooxygen compounds; Azoles; Purine nucleosides; Aminopyrimidines and derivatives; Diazines; Pentoses; Monosaccharides; Secondary alcohols; Imidazopyrimidines; Glycosyl compounds; Glycosylamines; Substituted imidazoles; N-substituted imidazoles; Amines; Primary amines; 6-aminopurines; Imidolactams; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 349.161 676 11.263 731132135884205446 731117904266687770 8586 +1 C13H14O3 [M + H]+ C13H15O3+ Shikimates and Phenylpropanoids 0.838 Coumarins 0.540 Pyranocoumarins 0.119 Organoheterocyclic compounds 0.945 Benzopyrans 0.634 1-benzopyrans 0.668 1-benzopyrans 0.668 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 219.102 676 11.263 731132081920289710 731117904346379554 8588 +1 C9H17N3O3 [M + Na]+ C9H17N3NaO3+ Amino acids and Peptides 0.406 Small peptides 0.328 Aminoacids 0.172 Organoheterocyclic compounds 0.608 Azacyclic compounds 0.590 Azacyclic compounds 0.590 Organic compounds; Organoheterocyclic compounds; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 238.116 676 11.263 731132043601127888 731117904421877034 8590 +1 C24H30O8 [M + H3N + H]+ C24H34NO8+ Shikimates and Phenylpropanoids 0.990 Lignans 0.998 Dibenzocyclooctadienes lignans 0.827 Lignans, neolignans and related compounds 0.870 Lignans, neolignans and related compounds 0.870 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 464.228 676 11.263 731132080154487693 731117904384128294 8589 +1 C24H30O8 [M + H]+ C24H31O8+ Shikimates and Phenylpropanoids 0.990 Lignans 0.998 Dibenzocyclooctadienes lignans 0.801 Lignans, neolignans and related compounds 0.931 Lignans, neolignans and related compounds 0.931 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 447.202 676 11.265 731132098487790664 731117904539317554 8593 +2 C27H31N5O4 [M + H]+ C27H32N5O4+ Alkaloids 0.753 Tyrosine alkaloids 0.119 Isoquinoline alkaloids 0.054 Benzenoids 0.991 Phenol ethers 0.785 Anisoles 0.561 Anisoles 0.561 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 490.244 676 11.265 731132061842156202 731117904577066294 8594 +1 C22H30N2O3 [M + H]+ C22H31N2O3+ Alkaloids 0.430 Ornithine alkaloids 0.174 Cinnamic acid amides 0.100 Organic acids and derivatives 0.975 Carboxylic acids and derivatives 0.966 Amino acids, peptides, and analogues 0.878 Amino acids and derivatives 0.877 Amino acids and derivatives 0.877 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Styrenes; Alkyl aryl ethers; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 371.233 676 11.265 731132067798068016 731117904665146686 8596 +1 C26H31N3O5 [M + H]+ C26H32N3O5+ Alkaloids 0.759 Tryptophan alkaloids 0.435 Corynanthe type 0.074 Organoheterocyclic compounds 0.963 Indoles and derivatives 0.505 Indoles and derivatives 0.505 Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 466.234 676 11.265 731132077054897013 731117904627397946 8595 +1 C24H30O8 [M + K]+ C24H30KO8+ Polyketides 0.905 Aromatic polyketides 0.692 Depsides and depsidones 0.768 Benzenoids 0.984 Phenol ethers 0.833 Anisoles 0.836 Anisoles 0.836 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 485.158 676 11.266 731132062626491073 731117904761615686 8598 +1 C13H16O4 [M + H]+ C13H17O4+ Shikimates and Phenylpropanoids 0.613 Phenylpropanoids (C6-C3) 0.336 Cinnamic acids and derivatives 0.174 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbonyl compounds 0.931 Ketones 0.766 Alkyl-phenylketones 0.570 Organic compounds; Ketones; Acetophenones; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl ketones; Aryl alkyl ketones; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Phenylketones; Alkyl-phenylketones; Organic oxygen compounds; Phenoxy compounds; Chemical entities 237.112 676 11.266 731132049020168737 731117904803558730 8599 +5 C17H26N2O3 [M + Na]+ C17H26N2NaO3+ Amino acids and Peptides 0.508 Phenylpropanoids (C6-C3) 0.280 Cinnamic acid amides 0.114 Organic acids and derivatives 0.918 Carboxylic acids and derivatives 0.897 Amino acids, peptides, and analogues 0.610 Amino acids and derivatives 0.606 Amino acids and derivatives 0.606 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 329.184 676 11.266 731132063536655064 731117904887444818 8601 +1 C20H23NO3 [M + Na]+ C20H23NNaO3+ Alkaloids 0.872 Tyrosine alkaloids 0.278 Piperidine alkaloids 0.334 Benzenoids 0.994 Phenol ethers 0.585 Phenol ethers 0.585 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Piperidines; Ethers; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 348.157 676 11.266 731132067026316059 731117904929387862 8602 +1 C17H29NO12 [M + H]+ C17H30NO12+ Carbohydrates 0.999 Saccharides 0.822 Polysaccharides 0.484 Organic oxygen compounds 1.000 Organooxygen compounds 0.998 Carbohydrates and carbohydrate conjugates 0.990 Aminosaccharides 0.669 Aminocyclitol glycosides 0.545 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Aminoglycosides; Primary alcohols; Organooxygen compounds; Cyclic alcohols and derivatives; Acetals; Secondary alcohols; Aminocyclitol glycosides; 1,2-aminoalcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Amines; Cyclitols and derivatives; Aminosaccharides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 440.177 676 11.267 731132100211649619 731117904967136602 8603 +1 C23H33NO5 [M + H]+ C23H34NO5+ Alkaloids 0.910 Tyrosine alkaloids 0.755 Phenylethylamines 0.151 Benzenoids 0.930 Phenol ethers 0.794 Anisoles 0.771 Anisoles 0.771 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 404.244 676 11.268 731132067743542053 731117905042634082 8605 +1 C36H47N5O5 [M + Na]+ C36H47N5NaO5+ Amino acids and Peptides 0.502 Peptide alkaloids 0.138 Cyclic peptides 0.072 Organic acids and derivatives 0.969 Carboxylic acids and derivatives 0.924 Amino acids, peptides, and analogues 0.893 Amino acids and derivatives 0.885 Alpha amino acids and derivatives 0.698 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 652.347 676 11.269 731132078971693955 731117905097160038 8606 +2 C21H24ClNO4 [M + K]+ C21H24ClKNO4+ Polyketides 0.887 Chromanes 0.678 Azaphilones 0.843 Organic acids and derivatives 0.968 Carboxylic acids and derivatives 0.928 Amino acids, peptides, and analogues 0.621 Amino acids and derivatives 0.620 Amino acids 0.525 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Ketones; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Organochlorides; Carbonyl compounds; Amines; Vinyl chlorides; Vinyl halides; Cyclic ketones; Haloalkenes; Chloroalkenes; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Amino acids; Cyclohexenones; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 428.101 676 11.269 731132191345487506 731117905172657514 8607 +1 C13H22N6O4 [M + H]+ C13H23N6O4+ Amino acids and Peptides 0.541 Aminosugars and aminoglycosides 0.338 Aminoglycosides 0.369 Organic nitrogen compounds 1.000 Organonitrogen compounds 0.998 Guanidines 0.670 Guanidines 0.670 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Guanidines; Amines; Carboximidamides; Organic 1,3-dipolar compounds; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 327.179 676 11.269 731132069744225118 731117905210406254 8609 +1 C25H24F3NO6S [M + Na]+ C25H24F3NNaO6S+ Terpenoids 0.456 Steroids 0.356 Androstane steroids 0.116 Benzenoids 0.946 Phenol ethers 0.743 Phenol ethers 0.743 Organic compounds; Organosulfur compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organooxygen compounds; Alkyl fluorides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Alkyl halides; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 546.119 676 11.269 731132109980183736 731117905281709426 8610 +1 C40H46N2O7 [M + H]+ C40H47N2O7+ Alkaloids 0.941 Lysine alkaloids 0.547 Piperidine alkaloids 0.839 Organoheterocyclic compounds 1.000 Benzodioxoles 0.973 Benzodioxoles 0.973 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 667.337 676 11.269 731132095350451250 731117905319458166 8611 +1 C16H39NO3Si2 [M + H]+ C16H40NO3Si2+ Fatty acids 0.811 Monoterpenoids 0.139 Fatty alcohols 0.290 Organic salts 0.774 Organic metal salts 0.780 Organic metalloid salts 0.780 Organic metalloid salts 0.780 Organic compounds; Organonitrogen compounds; Organooxygen compounds; Organoarsenic compounds; Organometallic compounds; Organometalloid compounds; Amines; Organic salts; Organic metalloid salts; Organic metal salts; Hydrocarbon derivatives; Oxygen-containing organoarsenic compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 350.255 676 11.271 731132081110789025 731117905428510074 8612 +1 C25H31ClO9 [M + K]+ C25H31ClKO9+ Polyketides 0.992 Chromanes 0.855 Azaphilones 0.853 Organoheterocyclic compounds 0.984 Coumarans 0.574 Coumarans 0.574 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Organochlorides; Carbonyl compounds; Phenol ethers; Benzenoids; Cyclic ketones; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Coumarans; Cyclohexenones; Organic oxygen compounds; Chemical entities 549.127 676 11.272 731132212971319047 731117905516590462 8614 +1 C21H22O5 [M + Na]+ C21H22NaO5+ Shikimates and Phenylpropanoids 0.997 Flavonoids 0.696 Flavonols 0.170 Organoheterocyclic compounds 0.918 Benzopyrans 0.707 1-benzopyrans 0.722 Chromones 0.701 Chromones 0.701 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 377.136 676 11.273 731132064753003235 731117905667585422 8619 +1 C13H27N3O5S [M + Na]+ C13H27N3NaO5S+ Alkaloids 0.717 Phloroglucinols 0.055 Imidazole alkaloids 0.029 Benzenoids 0.993 Phenol ethers 0.987 Anisoles 0.973 Anisoles 0.973 Organic compounds; Organosulfur compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organosulfonic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Sulfonyls; Organosulfonamides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aminosulfonyl compounds; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 360.157 676 11.273 731132092104059910 731117905634030986 8618 +1 C21H22O5 [M - H2O + H]+ C21H21O4+ Shikimates and Phenylpropanoids 0.999 Lignans 0.990 Furanoid lignans 0.377 Lignans, neolignans and related compounds 0.828 Furanoid lignans 0.758 Furanoid lignans 0.758 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 337.144 676 11.273 731132100337478751 731117905554339202 8616 +2 C17H22F2N2O4 [M + H]+ C17H23F2N2O4+ Alkaloids 0.950 Pseudoalkaloids (transamidation) 0.070 Phenylalanine-derived alkaloids 0.051 Organic oxygen compounds 1.000 Organooxygen compounds 0.998 Ethers 0.780 Alkyl aryl ethers 0.575 Alkyl aryl ethers 0.575 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Alkyl fluorides; Organofluorides; Benzene and substituted derivatives; Benzenoids; Alkyl halides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 357.160 676 11.273 731132108843527329 731117905592087942 8617 +1 C15H18O3 [M + H]+ C15H19O3+ Terpenoids 0.472 Sesquiterpenoids 0.312 Naphthoquinones 0.211 Benzenoids 0.966 Phenol ethers 0.844 Anisoles 0.874 Anisoles 0.874 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 247.133 676 11.273 731132093383322641 731117905747277206 8621 +1 C32H38N2O8 [M + Na]+ C32H38N2NaO8+ Polyketides 0.671 Macrolides 0.421 Ansa macrolides 0.088 Benzenoids 0.671 Benzenoids 0.671 Organic compounds; Organoheterocyclic compounds; Ketones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 601.253 676 11.273 731132094821968935 731117905709528466 8620 +1 C14H15O3 [M + H]+ C14H16O3+ Polyketides 0.665 Naphthalenes 0.789 Naphthalenes and derivatives 0.711 Benzenoids 0.998 Naphthalenes 0.633 Naphthalenes 0.633 Organic compounds; Naphthalenes; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 232.110 676 11.273 731132103852305536 731117905822774686 8623 +1 C26H39NO8 [M + H]+ C26H40NO8+ Polyketides 0.687 Linear polyketides 0.925 Open-chain polyketides 0.695 Benzenoids 0.908 Phenol ethers 0.894 Anisoles 0.832 Anisoles 0.832 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dialkyl ethers; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 494.275 676 11.273 731132122110110967 731117905785025946 8622 +1 C14H16O3 [M + H]+ C14H17O3+ Shikimates and Phenylpropanoids 0.564 Coumarins 0.319 Simple coumarins 0.203 Benzenoids 0.918 Phenol ethers 0.724 Anisoles 0.715 Anisoles 0.715 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 233.118 676 11.273 731132097044950077 731117905902466466 8624 +1 C32H38N2O8 [M + H]+ C32H39N2O8+ Alkaloids 0.768 Pseudoalkaloids (transamidation) 0.356 Cytochalasan alkaloids 0.156 Benzenoids 0.990 Phenol ethers 0.705 Anisoles 0.544 Anisoles 0.544 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Lactams; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Pyrrolidine-2-ones; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 579.271 676 11.273 731132102094892149 731117905940215206 8626 +1 C26H34N6O14 [M + Na]+ C26H34N6NaO14+ Amino acids and Peptides 0.336 Oligopeptides 0.753 Cyclic peptides 0.155 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.984 Amino acids, peptides, and analogues 0.912 Amino acids and derivatives 0.904 N-acyl-alpha amino acids and derivatives 0.686 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Phenols; Benzoic acids and derivatives; Benzamides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Salicylamides; Vinylogous acids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 677.201 676 11.274 731132369087509195 731117905977963946 8627 +1 C24H32O8 [M + Na]+ C24H32NaO8+ Shikimates and Phenylpropanoids 0.998 Lignans 0.999 Dibenzocyclooctadienes lignans 0.996 Phenylpropanoids and polyketides 0.562 Tannins 0.920 Hydrolyzable tannins 0.932 Hydrolyzable tannins 0.932 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Tannins; Ethers; Phenylpropanoids and polyketides; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Dibenzocyclooctadiene lignans; Hydrolyzable tannins; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 471.199 676 11.274 731132109585919149 731117906061850034 8629 +1 C21H26O5 [M + Na]+ C21H26NaO5+ Shikimates and Phenylpropanoids 0.995 Lignans 0.900 Dibenzylbutane lignans 0.408 Lignans, neolignans and related compounds 0.583 Lignans, neolignans and related compounds 0.583 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 381.168 676 11.274 731132100995984490 731117906099598774 8630 +1 C21H22O5 [M + H]+ C21H23O5+ Shikimates and Phenylpropanoids 0.998 Lignans 0.997 Furanoid lignans 0.840 Lignans, neolignans and related compounds 0.840 Lignans, neolignans and related compounds 0.840 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Acetals; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 355.155 676 11.275 731132128711945529 731117906141541818 8631 +1 C24H32O8 [M + H]+ C24H33O8+ Shikimates and Phenylpropanoids 0.999 Lignans 0.999 Furanoid lignans 0.953 Lignans, neolignans and related compounds 0.938 Furanoid lignans 0.942 Tetrahydrofuran lignans 0.785 7,7'-epoxylignans 0.896 7,7'-epoxylignans 0.896 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 449.217 677 11.276 731132146026032562 731117906183484862 8632 +1 C24H30O8 [M + Na]+ C24H30NaO8+ Shikimates and Phenylpropanoids 0.698 Lignans 0.321 Depsides and depsidones 0.302 Benzenoids 0.970 Phenol ethers 0.882 Anisoles 0.876 Anisoles 0.876 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 469.184 677 11.276 731132177323929112 731117906225427906 8633 +1 C18H17O5 [M + H]+ C18H18O5+ Shikimates and Phenylpropanoids 0.998 Flavonoids 0.804 Flavonols 0.156 Phenylpropanoids and polyketides 0.890 Flavonoids 0.547 Flavonoids 0.547 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Flavonoids; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 314.115 677 11.276 731132088631176154 731117906267370950 8634 +1 C13H12O2 [M + H]+ C13H13O2+ Terpenoids 0.491 Sesquiterpenoids 0.280 Phthalide derivatives 0.144 Benzenoids 0.878 Benzenoids 0.878 Organic compounds; Organoheterocyclic compounds; Organooxygen compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 201.091 677 11.276 731132182831050319 731117906305119690 8635 +1 C16H12O3 [M + H]+ C16H13O3+ Shikimates and Phenylpropanoids 0.991 Flavonoids 0.671 Chalcones 0.856 Organoheterocyclic compounds 0.995 Benzodioxoles 0.990 Benzodioxoles 0.990 Organic compounds; Organoheterocyclic compounds; Styrenes; Ketones; Aldehydes; Ethers; Phenylpropanoids and polyketides; Acryloyl compounds; Benzodioxoles; Organooxygen compounds; Enones; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Alpha,beta-unsaturated carbonyl compounds; Aryl ketones; Alpha,beta-unsaturated ketones; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 253.086 677 11.277 731132106125618315 731117906342868430 8636 +1 C20H18O4 [M + H]+ C20H19O4+ Shikimates and Phenylpropanoids 0.998 Lignans 0.797 2-arylbenzofurans 0.073 Lignans, neolignans and related compounds 0.750 Lignans, neolignans and related compounds 0.750 Organic compounds; Organoheterocyclic compounds; Furans; Ethers; Phenylpropanoids and polyketides; Benzodioxoles; Benzofurans; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Benzenoids; 2-arylbenzofuran flavonoids; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 323.128 677 11.277 731132255627391104 731117906380617170 8637 +1 C20H16ClN3O3 [M + H]+ C20H17ClN3O3+ Alkaloids 0.955 Anthranilic acid alkaloids 0.285 Benzodiazepine alkaloids 0.137 Organoheterocyclic compounds 1.000 Benzodioxoles 0.991 Benzodioxoles 0.991 Organic compounds; Organoheterocyclic compounds; Ethers; Organohalogen compounds; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Aryl chlorides; Organochlorides; Acetals; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 382.095 677 11.278 731132122210774274 731117907571799518 8640 +1 C15H14O2 [M + H]+ C15H15O2+ Shikimates and Phenylpropanoids 0.977 Lignans 0.342 Kavalactones and derivatives 0.160 Organoheterocyclic compounds 0.973 Benzodioxoles 0.963 Benzodioxoles 0.963 Organic compounds; Organoheterocyclic compounds; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 227.107 677 11.278 731132125922733336 731117906418365910 8638 +1 C16H14O3 [M + H]+ C16H15O3+ Shikimates and Phenylpropanoids 0.892 Styrylpyrones 0.228 Kavalactones and derivatives 0.231 Benzenoids 0.986 Benzenoids 0.986 Organic compounds; Organoheterocyclic compounds; Ethers; Organooxygen compounds; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 255.102 677 11.278 731132132239355226 731117906456114650 8639 +1 C26H37NO8 [M + H]+ C26H38NO8+ Alkaloids 0.875 Tyrosine alkaloids 0.923 Isoquinoline alkaloids 0.535 Organoheterocyclic compounds 0.918 Benzodioxoles 0.712 Benzodioxoles 0.712 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Acetals; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 492.260 677 11.282 731132139306757521 731117907613742562 8642 +3 C23H40O11 [M + H]+ C23H41O11+ Terpenoids 0.876 Monoterpenoids 0.939 Iridoids monoterpenoids 0.707 Lipids and lipid-like molecules 0.878 Prenol lipids 0.720 Terpene glycosides 0.617 Terpene glycosides 0.617 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Monoterpenoids; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 493.263 677 11.282 731132147716337086 731117907685045734 8643 +1 C21H32N2O3 [M + H]+ C21H33N2O3+ Alkaloids 0.881 Lysine alkaloids 0.375 Piperidine alkaloids 0.415 Organic acids and derivatives 0.960 Carboxylic acids and derivatives 0.928 Amino acids, peptides, and analogues 0.671 Amino acids and derivatives 0.667 Amino acids and derivatives 0.667 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 361.249 677 11.285 731132113767640259 731117907726988778 8645 +1 C21H31NO3 [M + H]+ C21H32NO3+ Alkaloids 0.992 Lysine alkaloids 0.995 Piperidine alkaloids 0.998 Organoheterocyclic compounds 0.997 Benzodioxoles 0.606 Benzodioxoles 0.606 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 346.238 677 11.287 731132219690594087 731117907802486254 8646 +1 C19H25NO3 [M + H]+ C19H26NO3+ Alkaloids 0.904 Lysine alkaloids 0.953 Piperidine alkaloids 0.992 Organoheterocyclic compounds 0.998 Benzodioxoles 0.994 Benzodioxoles 0.994 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 316.191 677 11.288 731132114342259918 731117907840234994 8648 +1 C15H24O [M - H2O + H]+ C15H23+ Terpenoids 0.996 Sesquiterpenoids 0.955 Caryophyllane sesquiterpenoids 0.186 Lipids and lipid-like molecules 0.855 Prenol lipids 0.860 Sesquiterpenoids 0.646 Sesquiterpenoids 0.646 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 203.180 677 11.292 731132220592369459 731117907877983734 8649 +1 C23H27NO3 [M + H]+ C23H28NO3+ Alkaloids 0.986 Anthranilic acid alkaloids 0.339 Quinoline alkaloids 0.346 Organoheterocyclic compounds 0.999 Quinolines and derivatives 0.598 Quinolones and derivatives 0.783 Hydroquinolones 0.635 Hydroquinolones 0.635 Organic compounds; Organoheterocyclic compounds; Quinolones and derivatives; Pyridines and derivatives; Alkyl aryl ethers; Lactams; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Pyridinones; Quinolines and derivatives; Hydroquinolines; Hydroquinolones; Pyranopyridines; Hydropyridines; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 366.207 678 11.293 731132131740233040 731117907915732474 8650 +1 C29H53N5O5 [M + H]+ C29H54N5O5+ Amino acids and Peptides 0.296 Oligopeptides 0.318 Tripeptides 0.186 Organic acids and derivatives 0.976 Carboxylic acids and derivatives 0.904 Amino acids, peptides, and analogues 0.677 Amino acids and derivatives 0.668 Amino acids and derivatives 0.668 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Organic carbonic acids and derivatives; Carboxylic acid amides; Ureas; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 552.412 678 11.296 731132093614009372 731117907995424258 8652 +1 C34H36N2O6 [M + H]+ C34H37N2O6+ Alkaloids 0.685 Ornithine alkaloids 0.228 Isoquinoline alkaloids 0.108 Organic acids and derivatives 0.893 Carboxylic acids and derivatives 0.738 Amino acids, peptides, and analogues 0.567 Amino acids and derivatives 0.568 Amino acids and derivatives 0.568 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Benzopyrans; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; 1-benzopyrans; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 569.266 678 11.298 731132256743075979 731117908033172998 8653 +1 C30H37N5O5 [M + Na]+ C30H37N5NaO5+ Alkaloids 0.592 Tryptophan alkaloids 0.050 Polyamines 0.011 Organic acids and derivatives 0.986 Carboxylic acids and derivatives 0.960 Amino acids, peptides, and analogues 0.905 Amino acids and derivatives 0.902 Amino acids and derivatives 0.902 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperazines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Diazinanes; Benzenoids; Amines; Tertiary amines; Tertiary alkylarylamines; Aralkylamines; Dialkylarylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 570.269 678 11.298 731132233103978364 731117908075116042 8654 +1 C31H57N5O6 [M + H]+ C31H58N5O6+ Amino acids and Peptides 0.631 Oligopeptides 0.927 Cyclic peptides 0.405 Organic acids and derivatives 0.991 Carboxylic acids and derivatives 0.968 Amino acids, peptides, and analogues 0.819 Amino acids and derivatives 0.806 Alpha amino acids and derivatives 0.613 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Diazinanes; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 596.438 678 11.298 731132228158893924 731117908117059086 8655 +1 C39H44N2O6 [M + Na]+ C39H44N2NaO6+ Alkaloids 0.899 Tyrosine alkaloids 0.873 Isoquinoline alkaloids 0.515 Benzenoids 0.932 Phenol ethers 0.516 Phenol ethers 0.516 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 659.310 678 11.302 731132116397468908 731117908159002130 8656 +1 C39H44N2O6 [M + H]+ C39H45N2O6+ Alkaloids 0.979 Lysine alkaloids 0.913 Piperidine alkaloids 0.981 Organoheterocyclic compounds 1.000 Benzodioxoles 0.993 Benzodioxoles 0.993 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 637.328 678 11.302 731132152434929097 731117908200945174 8657 +1 C35H44N2O7 [M + H]+ C35H45N2O7+ Amino acids and Peptides 0.367 Macrolides 0.425 Depsipeptides 0.075 Benzenoids 0.807 Benzene and substituted derivatives 0.677 Benzene and substituted derivatives 0.677 Organic compounds; Organoheterocyclic compounds; Ketones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 605.323 678 11.303 731132124471504141 731117908242888218 8658 +1 C32H65NO11 [M + H]+ C32H66NO11+ Fatty acids 0.849 Spingolipids 0.691 Sphingoid bases 0.461 Organic acids and derivatives 0.990 Carboxylic acids and derivatives 0.971 Amino acids, peptides, and analogues 0.643 Amino acids and derivatives 0.644 Amino acids and derivatives 0.644 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Fatty amides; Amino acids and derivatives; Monoalkylamines; Hydroxy acids and derivatives; Carboxylic acid derivatives; N-acyl amines; Carboxylic acids; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Polyols; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 640.464 678 11.304 731132160630599135 731117908280636958 8659 +2 C32H57N3O8 [M + K]+ C32H57KN3O8+ Amino acids and Peptides 0.458 Oligopeptides 0.627 Erythromycins 0.172 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.993 Amino acids, peptides, and analogues 0.988 Amino acids and derivatives 0.987 N-acyl-alpha amino acids and derivatives 0.616 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Carboxylic acid esters; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Valine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 650.380 678 11.305 731132129987013957 731117908356134438 8661 +2 C35H44N2O7 [M + Na]+ C35H44N2NaO7+ Polyketides 0.398 Macrolides 0.260 Isoquinoline alkaloids 0.052 Benzenoids 0.942 Phenol ethers 0.794 Anisoles 0.735 Anisoles 0.735 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 627.305 678 11.305 731132259138023576 731117908318385698 8660 +1 C32H38N2O4 [M + H]+ C32H39N2O4+ Alkaloids 0.425 Ornithine alkaloids 0.228 Polyamines 0.098 Organic acids and derivatives 0.956 Carboxylic acids and derivatives 0.938 Amino acids, peptides, and analogues 0.715 Amino acids and derivatives 0.714 Amino acids and derivatives 0.714 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 515.291 678 11.305 731132159649131988 731117908393883178 8662 +1 C21H24O6 [M + H]+ C21H25O6+ Shikimates and Phenylpropanoids 0.998 Lignans 0.999 Furanoid lignans 0.867 Lignans, neolignans and related compounds 0.931 Furanoid lignans 0.678 Tetrahydrofuran lignans 0.411 7,7'-epoxylignans 0.524 7,7'-epoxylignans 0.524 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Acetals; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 373.165 678 11.308 731132194210197149 731117908511323702 8665 +1 C40H44N2O6 [M + H]+ C40H45N2O6+ Alkaloids 0.842 Tyrosine alkaloids 0.960 Isoquinoline alkaloids 0.605 Benzenoids 0.998 Phenol ethers 0.728 Anisoles 0.536 Anisoles 0.536 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 649.327 679 11.310 731132126430244131 731117908549072442 8666 +1 C40H54O5 [M + H]+ C40H55O5+ Terpenoids 1.000 Carotenoids (C40) 0.998 Carotenoids (C40, β-β) 0.696 Lipids and lipid-like molecules 0.984 Prenol lipids 0.995 Tetraterpenoids 0.948 Carotenoids 0.916 Xanthophylls 0.927 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Acryloyl compounds; Organooxygen compounds; Dialkyl ethers; Carotenoids; Cyclic alcohols and derivatives; Enones; Xanthophylls; Tetraterpenoids; Secondary alcohols; Tertiary alcohols; Oxepanes; Carbonyl compounds; Alpha,beta-unsaturated carbonyl compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 615.405 679 11.311 731132186022915686 731117908591015486 8667 +2 C34H44N2O7 [M + Na]+ C34H44N2NaO7+ Polyketides 0.851 Macrolides 0.738 Open-chain polyketides 0.345 Lipids and lipid-like molecules 0.525 Lipids and lipid-like molecules 0.525 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 615.307 679 11.312 731132279274877137 731117908632958530 8668 +1 C27H31NO6 [M + H]+ C27H32NO6+ Shikimates and Phenylpropanoids 0.724 Tyrosine alkaloids 0.470 Isoquinoline alkaloids 0.267 Organoheterocyclic compounds 0.941 Benzodioxoles 0.881 Benzodioxoles 0.881 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aryl ketones; Aryl alkyl ketones; Aralkylamines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 466.223 679 11.313 731132335684071974 731117908670707270 8669 +1 C30H39N5O5 [M + Na]+ C30H39N5NaO5+ Amino acids and Peptides 0.276 Oligopeptides 0.138 Polyamines 0.060 Organic acids and derivatives 0.959 Carboxylic acids and derivatives 0.901 Amino acids, peptides, and analogues 0.815 Amino acids and derivatives 0.804 Alpha amino acids and derivatives 0.510 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 572.284 679 11.313 731132181744725561 731117908708456010 8670 +1 C40H42N2O6 [M + Na]+ C40H42N2NaO6+ Alkaloids 0.802 Tyrosine alkaloids 0.801 Isoquinoline alkaloids 0.394 Benzenoids 0.984 Phenol ethers 0.721 Anisoles 0.545 Anisoles 0.545 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 669.294 679 11.314 731132196538035893 731117908746204750 8671 +1 C34H38N2O6 [M + H]+ C34H39N2O6+ Alkaloids 0.795 Lysine alkaloids 0.124 Piperidine alkaloids 0.238 Organic acids and derivatives 0.975 Carboxylic acids and derivatives 0.942 Amino acids, peptides, and analogues 0.612 Amino acids and derivatives 0.613 Amino acids and derivatives 0.613 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 571.281 679 11.314 731132321431826910 731117908783953490 8672 +1 C34H38N2O6 [M + Na]+ C34H38N2NaO6+ Alkaloids 0.866 Tyrosine alkaloids 0.809 Isoquinoline alkaloids 0.431 Benzenoids 0.984 Phenol ethers 0.693 Phenol ethers 0.693 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 593.263 679 11.318 731132141856894364 731117908821702230 8673 +2 C28H37N5O3 [M + H]+ C28H38N5O3+ Alkaloids 0.970 Pseudoalkaloids (transamidation) 0.228 Purine alkaloids 0.092 Benzenoids 0.999 Benzene and substituted derivatives 0.967 Methoxybenzenes 0.976 Dimethoxybenzenes 0.767 Dimethoxybenzenes 0.767 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Phenylmethylamines; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Benzylamines; Aralkylamines; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 492.296 679 11.318 731132162379623916 731117908934948450 8676 +1 C25H34O7 [M + Na]+ C25H34NaO7+ Shikimates and Phenylpropanoids 0.953 Lignans 0.886 Dibenzocyclooctadienes lignans 0.863 Phenylpropanoids and polyketides 0.598 Tannins 0.608 Hydrolyzable tannins 0.697 Hydrolyzable tannins 0.697 Organic compounds; Alkyl aryl ethers; Anisoles; Tannins; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Lignans, neolignans and related compounds; Dibenzocyclooctadiene lignans; Hydrolyzable tannins; Phenol ethers; Benzenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 469.221 679 11.318 731132267178504367 731117908897199710 8675 +4 C25H34O7 [M + H3N + H]+ C25H38NO7+ Shikimates and Phenylpropanoids 0.996 Lignans 0.998 Furanoid lignans 0.691 Lignans, neolignans and related compounds 0.930 Furanoid lignans 0.883 Tetrahydrofuran lignans 0.622 7,7'-epoxylignans 0.734 7,7'-epoxylignans 0.734 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 464.265 679 11.318 731132326246887927 731117908859450970 8674 +1 C36H45N3O6 [M + H]+ C36H46N3O6+ Alkaloids 0.723 Tyrosine alkaloids 0.200 Isoquinoline alkaloids 0.210 Organic acids and derivatives 0.946 Carboxylic acids and derivatives 0.893 Amino acids, peptides, and analogues 0.738 Amino acids and derivatives 0.736 Amino acids and derivatives 0.736 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Benzopyrans; Alkyl aryl ethers; Piperidines; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 616.339 679 11.319 731132177630113315 731117908976891494 8677 +3 C18H15N7O [M + H]+ C18H16N7O+ Alkaloids 0.696 Tryptophan alkaloids 0.078 Purine alkaloids 0.045 Benzenoids 0.968 Benzene and substituted derivatives 0.673 Benzene and substituted derivatives 0.673 Organic compounds; Organoheterocyclic compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Diazines; Benzene and substituted derivatives; Benzenoids; Amines; Primary amines; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 346.142 679 11.321 731132180876504623 731117909014640234 8678 +1 C20H20NO3 [M + H]+ C20H21NO3+ Shikimates and Phenylpropanoids 0.746 Flavonoids 0.590 Piperidine alkaloids 0.221 Organoheterocyclic compounds 0.999 Benzopyrans 0.580 1-benzopyrans 0.535 1-benzopyrans 0.535 Organic compounds; Organoheterocyclic compounds; Styrenes; Ketones; Benzopyrans; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; 1-benzopyrans; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 323.152 679 11.321 731132198815542994 731117909052388974 8679 +1 C27H29NO6 [M + H]+ C27H30NO6+ Shikimates and Phenylpropanoids 0.792 Flavonoids 0.104 Piperidine alkaloids 0.071 Organoheterocyclic compounds 0.987 Benzopyrans 0.672 1-benzopyrans 0.679 1-benzopyrans 0.679 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 464.207 679 11.325 731132244030140420 731117909127886454 8681 +1 C19H18O7 [M + H]+ C19H19O7+ Shikimates and Phenylpropanoids 0.999 Flavonoids 0.967 Flavones 0.931 Phenylpropanoids and polyketides 0.994 Flavonoids 0.950 O-methylated flavonoids 0.956 5-O-methylated flavonoids 0.644 5-O-methylated flavonoids 0.644 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Phenols; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavones; Benzene and substituted derivatives; Phenol ethers; Benzenoids; O-methylated flavonoids; 5-O-methylated flavonoids; 6-O-methylated flavonoids; 7-O-methylated flavonoids; 3'-O-methylated flavonoids; 4'-O-methylated flavonoids; Hydroxyflavonoids; 1-benzopyrans; Vinylogous esters; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-4-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 359.113 680 11.325 731132186148744816 731117909169829498 8682 +1 C15H16O2 [M + H]+ C15H17O2+ Terpenoids 0.992 Sesquiterpenoids 0.965 Germacrane sesquiterpenoids 0.350 Organoheterocyclic compounds 0.951 Lactones 0.949 Gamma butyrolactones 0.646 Gamma butyrolactones 0.646 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Ketones; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Gamma butyrolactones; Carbonyl compounds; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 229.123 680 11.327 731132167005941250 731117909207578238 8683 +1 C32H38N2O6 [M + H]+ C32H39N2O6+ Alkaloids 0.354 Tyrosine alkaloids 0.119 Piperidine alkaloids 0.109 Organoheterocyclic compounds 0.984 Benzodioxoles 0.933 Benzodioxoles 0.933 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Amines; Aralkylamines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 547.280 680 11.332 731132381959828275 731117909257909890 8684 +1 C34H45N3O6 [M + H]+ C34H46N3O6+ Alkaloids 0.743 Lysine alkaloids 0.077 Piperidine alkaloids 0.143 Organic acids and derivatives 0.990 Carboxylic acids and derivatives 0.966 Amino acids, peptides, and analogues 0.649 Amino acids and derivatives 0.646 Amino acids and derivatives 0.646 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 592.339 680 11.332 731132446774408290 731117909295658630 8685 +1 C20H21NO3 [M + H]+ C20H22NO3+ Alkaloids 0.928 Lysine alkaloids 0.961 Piperidine alkaloids 0.970 Organoheterocyclic compounds 1.000 Benzodioxoles 0.996 Benzodioxoles 0.996 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 324.160 680 11.332 731132176854167053 731117909341795978 8686 +1 C18H28O3 [M + H]+ C18H29O3+ Terpenoids 0.723 Octadecanoids 0.728 Phytane diterpenoids 0.862 Lipids and lipid-like molecules 0.917 Fatty Acyls 0.794 Fatty acids and conjugates 0.808 Long-chain fatty acids 0.596 Long-chain fatty acids 0.596 Organic compounds; Lipids and lipid-like molecules; Ketones; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Long-chain fatty acids; Cyclic ketones; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 293.212 680 11.332 731132189411913340 731117909379544718 8687 +1 C20H23NO8 [M + H]+ C20H24NO8+ Alkaloids 0.927 Lysine alkaloids 0.878 Piperidine alkaloids 0.766 Organoheterocyclic compounds 0.984 Benzodioxoles 0.841 Benzodioxoles 0.841 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 406.150 680 11.333 731132224123973443 731117909417293458 8688 +1 C38H46N2O6 [M + H]+ C38H47N2O6+ Alkaloids 0.953 Lysine alkaloids 0.508 Piperidine alkaloids 0.881 Organoheterocyclic compounds 0.999 Benzodioxoles 0.634 Benzodioxoles 0.634 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 627.343 680 11.334 731132255405092981 731117909459236502 8689 +1 C16H19NO3 [M + H]+ C16H20NO3+ Alkaloids 0.181 Phenylpropanoids (C6-C3) 0.362 Piperidine alkaloids 0.079 Organoheterocyclic compounds 0.996 Benzodioxoles 0.993 Benzodioxoles 0.993 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 274.144 680 11.335 731132384832926549 731117909492790938 8690 +4 C16H23NO7S [M + K]+ C16H23KNO7S+ Amino acids and Peptides 0.992 β-lactams 0.827 Carbapenems 0.336 Organic acids and derivatives 0.987 Carboxylic acids and derivatives 0.959 Amino acids, peptides, and analogues 0.772 Amino acids and derivatives 0.767 Alpha amino acids and derivatives 0.699 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Azetidines; Lactams; Beta lactams; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 412.084 680 11.336 731132348392813153 731117909534733982 8691 +1 C25H33NO7 [M + H]+ C25H34NO7+ Amino acids and Peptides 0.444 Tyrosine alkaloids 0.763 Isoquinoline alkaloids 0.081 Benzenoids 0.870 Phenol ethers 0.519 Anisoles 0.517 Anisoles 0.517 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 460.234 680 11.338 731132182461951557 731117909572482722 8692 +1 C33H36N2O6 [M + Na]+ C33H36N2NaO6+ Alkaloids 0.806 Tyrosine alkaloids 0.718 Isoquinoline alkaloids 0.291 Organic acids and derivatives 0.912 Carboxylic acids and derivatives 0.881 Amino acids, peptides, and analogues 0.706 Amino acids and derivatives 0.707 Amino acids and derivatives 0.707 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 579.248 680 11.338 731132195862752936 731117909786392234 8694 +1 C19H21NO6 [M + H]+ C19H22NO6+ Alkaloids 0.994 Lysine alkaloids 0.997 Piperidine alkaloids 0.999 Organoheterocyclic compounds 1.000 Benzodioxoles 0.991 Benzodioxoles 0.991 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 360.145 680 11.338 731132284559700228 731117909744449190 8693 +1 C22H22O9 [M + H]+ C22H23O9+ Shikimates and Phenylpropanoids 0.750 Aromatic polyketides 0.391 Depsides and depsidones 0.359 Benzenoids 1.000 Benzene and substituted derivatives 0.804 Benzoic acids and derivatives 0.518 Benzoic acids and derivatives 0.518 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl ketones; Aryl alkyl ketones; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 431.134 680 11.339 731132390948221836 731117909824140974 8695 +1 C19H21NO7 [M + H]+ C19H22NO7+ Alkaloids 0.998 Lysine alkaloids 0.998 Piperidine alkaloids 0.998 Organoheterocyclic compounds 1.000 Benzodioxoles 0.995 Benzodioxoles 0.995 Organic compounds; Organoheterocyclic compounds; Styrenes; Alcohols and polyols; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 376.139 680 11.340 731132235549257638 731117909866084018 8696 +1 C19H21NO4 [M + H]+ C19H22NO4+ Alkaloids 0.995 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Alkaloids and derivatives 0.527 Alkaloids and derivatives 0.527 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 328.155 680 11.340 731132207187373802 731117909908027062 8697 +1 C39H44N2O7 [M + Na]+ C39H44N2NaO7+ Alkaloids 0.993 Tyrosine alkaloids 0.998 Isoquinoline alkaloids 0.896 Organoheterocyclic compounds 0.788 Tetrahydroisoquinolines 0.809 Tetrahydroisoquinolines 0.809 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Tetrahydroisoquinolines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 675.304 680 11.340 731132199939616477 731117909945775802 8698 +1 C19H20NO3 [M + H]+ C19H21NO3+ Alkaloids 0.997 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Alkaloids and derivatives 0.595 Alkaloids and derivatives 0.595 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 311.152 680 11.340 731132297910169917 731117909987718846 8699 +1 C14H28BrNO2Si [M + H]+ C14H29BrNO2Si+ Fatty acids 0.275 Fatty Acids and Conjugates 0.223 Halogenated fatty acids 0.247 Lipids and lipid-like molecules 0.558 Lipids and lipid-like molecules 0.558 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Alkyl bromides; Carboxylic acid derivatives; Organobromides; Carbonyl compounds; Alkyl halides; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 350.116 680 11.341 731132260744442018 731117910025467586 8700 +3 C25H23NO5 [M + H]+ C25H24NO5+ Alkaloids 0.797 Anthranilic acid alkaloids 0.572 Quinoline alkaloids 0.181 Organoheterocyclic compounds 0.909 Quinolines and derivatives 0.421 Quinolones and derivatives 0.527 Quinolones and derivatives 0.527 Organic compounds; Organoheterocyclic compounds; Quinolones and derivatives; Ketones; Alkyl aryl ethers; Lactams; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 418.166 680 11.341 731132277752344777 731117910067410630 8701 +1 C16H24N2O3 [M + Na]+ C16H24N2NaO3+ Alkaloids 0.995 Lysine alkaloids 0.995 Piperidine alkaloids 0.998 Organoheterocyclic compounds 1.000 Benzodioxoles 0.963 Benzodioxoles 0.963 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 315.168 680 11.341 731132189860703887 731117910105159370 8702 +1 C39H44N2O7 [M + H]+ C39H45N2O7+ Alkaloids 0.857 Tyrosine alkaloids 0.267 Piperidine alkaloids 0.647 Organoheterocyclic compounds 0.994 Benzopyrans 0.497 1-benzopyrans 0.507 1-benzopyrans 0.507 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 653.323 681 11.342 731132196567396030 731117910184851154 8704 +1 C19H19NO3 [M + H]+ C19H20NO3+ Alkaloids 0.988 Lysine alkaloids 0.994 Piperidine alkaloids 0.997 Organoheterocyclic compounds 1.000 Benzodioxoles 0.874 Benzodioxoles 0.874 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 310.145 681 11.342 731132356252938868 731117910147102414 8703 +1 C39H44N2O7 [M - H2O + Na]+ C39H42N2NaO6+ Amino acids and Peptides 0.347 Macrolides 0.316 Cytochalasan alkaloids 0.277 Benzenoids 0.668 Benzene and substituted derivatives 0.599 Benzene and substituted derivatives 0.599 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 657.294 681 11.343 731132197263650505 731117910226794198 8705 +2 C16H17N5O5S [M + Na]+ C16H17N5NaO5S+ Amino acids and Peptides 0.555 Nucleosides 0.070 Cyclamides 0.522 Organic acids and derivatives 0.956 Carboxylic acids and derivatives 0.912 Amino acids, peptides, and analogues 0.622 Amino acids and derivatives 0.621 Amino acids and derivatives 0.621 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Thiazoles; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Aminothiazoles; Benzenoids; Amines; Primary amines; 2,4-disubstituted thiazoles; Organic oxides; 2-amino-1,3-thiazoles; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 414.085 681 11.343 731132233632460679 731117910306485982 8707 +1 C38H44N2O6 [M + Na]+ C38H44N2NaO6+ Alkaloids 0.968 Tyrosine alkaloids 0.305 Piperidine alkaloids 0.424 Organic acids and derivatives 0.865 Carboxylic acids and derivatives 0.835 Amino acids, peptides, and analogues 0.616 Amino acids and derivatives 0.616 Amino acids and derivatives 0.616 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 647.312 681 11.343 731132236622999485 731117910390372066 8708 +1 C14H10O3 [M + H]+ C14H11O3+ Shikimates and Phenylpropanoids 0.961 Styrylpyrones 0.308 Kavalactones and derivatives 0.309 Organoheterocyclic compounds 0.979 Benzodioxoles 0.983 Benzodioxoles 0.983 Organic compounds; Organoheterocyclic compounds; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 227.071 681 11.343 731132235293405073 731117910436509414 8710 +1 C39H44N2O7 [M - H2O + H]+ C39H43N2O6+ Alkaloids 0.976 Lysine alkaloids 0.671 Piperidine alkaloids 0.781 Organic acids and derivatives 0.979 Carboxylic acids and derivatives 0.965 Amino acids, peptides, and analogues 0.579 Amino acids and derivatives 0.579 Amino acids and derivatives 0.579 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alcohols and polyols; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 635.312 681 11.344 731132210601537276 731117910478452458 8711 +1 C14H23NO [M + H]+ C14H24NO+ Fatty acids 0.910 Fatty amides 0.854 N-acyl amines 0.512 Organoheterocyclic compounds 0.687 Pyrrolidines 0.710 N-acylpyrrolidines 0.566 N-acylpyrrolidines 0.566 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 222.186 681 11.345 731132207950737144 731117910520395502 8712 +1 C24H38N12O12 [M + K]+ C24H38KN12O12+ Amino acids and Peptides 0.309 Oligopeptides 0.192 Purine nucleosides 0.042 Organic acids and derivatives 0.949 Carboxylic acids and derivatives 0.872 Amino acids, peptides, and analogues 0.803 Amino acids and derivatives 0.797 Amino acids and derivatives 0.797 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Aniline and substituted anilines; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Organic nitro compounds; Organic oxoazanium compounds; Secondary carboxylic acid amides; Carbonyl compounds; Furazans; Benzene and substituted derivatives; Benzenoids; Amines; Primary amines; Tertiary amines; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Propargyl-type 1,3-dipolar organic compounds; Organic oxides; C-nitro compounds; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Nitroaromatic compounds; Organic nitrogen compounds; Chemical entities 725.237 681 11.345 731132751083748389 731117910595892978 8713 +5 C14H29Cl2NO2 [M + Na]+ C14H29Cl2NNaO2+ Fatty acids 0.739 Fatty amides 0.255 N-acyl amines 0.172 Organohalogen compounds 0.998 Alkyl halides 0.945 Alkyl chlorides 0.945 Alkyl chlorides 0.945 Organic compounds; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Alkyl chlorides; Organochlorides; Amines; Alkyl halides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 336.148 681 11.347 731132238720151516 731117910633641718 8715 +1 C33H36N2O6 [M + H]+ C33H37N2O6+ Alkaloids 0.834 Tyrosine alkaloids 0.265 Piperidine alkaloids 0.374 Organic acids and derivatives 0.783 Carboxylic acids and derivatives 0.701 Amino acids, peptides, and analogues 0.514 Amino acids and derivatives 0.514 Amino acids and derivatives 0.514 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Benzopyrans; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; 1-benzopyrans; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 557.266 681 11.351 731132343389008456 731117910751082238 8718 +2 C25H42N8O12 [M + H]+ C25H43N8O12+ Carbohydrates 0.993 Aminosugars and aminoglycosides 0.738 Aminoglycosides 0.903 Organic oxygen compounds 0.999 Organooxygen compounds 0.998 Carbohydrates and carbohydrate conjugates 0.976 Aminosaccharides 0.761 2-deoxystreptamine aminoglycosides 0.713 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Ethers; Organonitrogen compounds; Aminoglycosides; Primary alcohols; Organooxygen compounds; Monoalkylamines; Cyclic alcohols and derivatives; Monosaccharides; Acetals; Secondary alcohols; Aminocyclitol glycosides; Oxanes; Glycosyl compounds; Glycosylamines; O-glycosyl compounds; Amines; Primary amines; Cyclitols and derivatives; Aminocyclitols and derivatives; Cyclohexanols; Cyclohexylamines; Aminosaccharides; 2-deoxystreptamine aminoglycosides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 647.300 681 11.351 731132213084565266 731117910788830978 8719 +1 C14H14O4 [M + H]+ C14H15O4+ Shikimates and Phenylpropanoids 0.828 Phenylpropanoids (C6-C3) 0.532 Cinnamic acids and derivatives 0.454 Benzenoids 0.983 Benzene and substituted derivatives 0.656 Benzene and substituted derivatives 0.656 Organic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 247.096 681 11.352 731132369288835810 731117910868522762 8721 +2 C35H37N5O15 [M + H]+ C35H38N5O15+ Amino acids and Peptides 0.221 Oligopeptides 0.349 Aminoglycosides 0.169 Organic acids and derivatives 0.977 Carboxylic acids and derivatives 0.928 Amino acids, peptides, and analogues 0.728 Amino acids and derivatives 0.717 Alpha amino acids and derivatives 0.606 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monosaccharides; Acetals; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 768.234 681 11.352 731132578907567996 731117910830774022 8720 +1 C15H25N2O3S [M + H]+ C15H26N2O3S+ Alkaloids 0.980 Lysine alkaloids 0.979 Piperidine alkaloids 0.986 Organoheterocyclic compounds 1.000 Benzodioxoles 0.980 Benzodioxoles 0.980 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Thioethers; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Sulfenyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 314.166 681 11.352 731132243195473913 731117910906271502 8722 +1 C12H8O3 [M + H]+ C12H9O3+ Shikimates and Phenylpropanoids 0.819 Styrylpyrones 0.405 Kavalactones and derivatives 0.408 Organoheterocyclic compounds 0.996 Benzodioxoles 0.983 Benzodioxoles 0.983 Organic compounds; Organoheterocyclic compounds; Aldehydes; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 201.055 681 11.354 731132240225906659 731117910990157586 8723 +1 C19H25NO3 [M + H]+ C19H26NO3+ Alkaloids 0.997 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 316.191 681 11.355 731132249109442609 731117911057266454 8725 +1 C26H31NO7 [M + H]+ C26H32NO7+ Alkaloids 0.565 Tyrosine alkaloids 0.220 Isoquinoline alkaloids 0.274 Organoheterocyclic compounds 0.980 Benzodioxoles 0.791 Benzodioxoles 0.791 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Organonitrogen compounds; Benzodioxoles; Benzoyl derivatives; Organooxygen compounds; Acetals; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Aryl ketones; Aryl alkyl ketones; Aralkylamines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Phenylketones; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 470.218 681 11.356 731132241979125742 731117911095015194 8726 +1 C19H21NO3 [M + H]+ C19H22NO3+ Alkaloids 0.998 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Alkaloids and derivatives 0.509 Alkaloids and derivatives 0.509 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 312.160 681 11.356 731132253484101725 731117911149541150 8727 +1 C37H43N3O6 [M + Na]+ C37H43N3NaO6+ Alkaloids 0.923 Tryptophan alkaloids 0.519 Aspidosperma type 0.169 Benzenoids 0.734 Benzenoids 0.734 Organic compounds; Organoheterocyclic compounds; Pyrroles; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 648.303 681 11.357 731132251760242770 731117911191484194 8728 +5 C23H43N9O8 [M + Na]+ C23H43N9NaO8+ Fatty acids 0.937 Aminosugars and aminoglycosides 0.217 Aminoglycosides 0.224 Organic oxygen compounds 1.000 Organooxygen compounds 0.997 Carbohydrates and carbohydrate conjugates 0.504 Carbohydrates and carbohydrate conjugates 0.504 Organic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Monoalkylamines; Monocarboxylic acids and derivatives; Carboxylic acids; Secondary alcohols; Carbonyl compounds; Amines; Primary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 596.311 681 11.357 731132271678992573 731117911229232934 8729 +2 C27H27N5O3 [M + Na]+ C27H27N5NaO3+ Alkaloids 0.487 Tryptophan alkaloids 0.156 Simple indole alkaloids 0.022 Benzenoids 0.991 Phenol ethers 0.703 Phenol ethers 0.703 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 492.200 681 11.358 731132585731700671 731117911266981674 8730 +1 C20H25NO2 [M + H]+ C20H26NO2+ Alkaloids 0.889 Lysine alkaloids 0.979 Piperidine alkaloids 0.981 Organoheterocyclic compounds 0.981 Piperidines 0.965 N-acylpiperidines 0.550 N-acylpiperidines 0.550 Organic compounds; Organoheterocyclic compounds; Phenols; Piperidines; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Benzene and substituted derivatives; Benzenoids; Amines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 312.194 682 11.359 731132588424443885 731117911308924718 8731 +1 C20H25NO3 [M + H]+ C20H26NO3+ Alkaloids 0.097 Phenylpropanoids (C6-C3) 0.211 Piperidine alkaloids 0.101 Lipids and lipid-like molecules 0.582 Fatty Acyls 0.578 Fatty amides 0.547 N-acyl amines 0.537 N-acyl amines 0.537 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 328.191 682 11.359 731132592547444739 731117911346673458 8732 +1 C36H34N8O7S [M + H]+ C36H35N8O7S+ Alkaloids 0.317 Oligopeptides 0.255 Cyclamides 0.107 Organic acids and derivatives 0.988 Carboxylic acids and derivatives 0.911 Amino acids, peptides, and analogues 0.613 Amino acids and derivatives 0.610 Amino acids and derivatives 0.610 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Amino acids, peptides, and analogues; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organosulfonic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Sulfonyls; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 723.237 682 11.360 731133148636661331 731117911384422198 8733 +1 C26H23NO3 [M + H]+ C26H24NO3+ Amino acids and Peptides 0.873 Phenylpropanoids (C6-C3) 0.781 Cinnamic acid amides 0.712 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.677 Amino acids and derivatives 0.671 Amino acids and derivatives 0.671 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Styrenes; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Amino acids and derivatives; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 398.176 682 11.360 731132593981896729 731117911422170938 8734 +1 C16H12O3 [M + H]+ C16H13O3+ Shikimates and Phenylpropanoids 0.978 Flavonoids 0.242 Chalcones 0.406 Organoheterocyclic compounds 0.995 Benzodioxoles 0.993 Benzodioxoles 0.993 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 253.086 682 11.365 731132598939564068 731117911497668418 8736 +1 C16H17NO3 [M + H]+ C16H18NO3+ Alkaloids 0.869 Lysine alkaloids 0.686 Piperidine alkaloids 0.700 Organoheterocyclic compounds 1.000 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 272.129 682 11.365 731132226573446990 731117911539611462 8737 +1 C38H42N2O6 [M + Na]+ C38H42N2NaO6+ Alkaloids 0.888 Tyrosine alkaloids 0.713 Isoquinoline alkaloids 0.292 Benzenoids 0.981 Phenol ethers 0.706 Anisoles 0.652 Anisoles 0.652 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 645.294 682 11.366 731132227391336281 731117911581554506 8738 +1 C33H59NO14 [M + H]+ C33H60NO14+ Fatty acids 0.999 Glycerolipids 0.956 Glycosyldiacylglycerols 0.213 Lipids and lipid-like molecules 0.983 Glycerolipids 0.769 Glycosylglycerols 0.795 Glycosylglycerols 0.795 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Glycerolipids; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Glycosylglycerols; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carboxylic acid esters; Disaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Chemical entities 694.402 682 11.367 731132235423428508 731117911661246290 8740 +4 C16H15F2NO [M + K]+ C16H15F2KNO+ Alkaloids 0.989 Tryptophan alkaloids 0.899 Carbazole alkaloids 0.209 Organoheterocyclic compounds 0.922 Pyrroles 0.548 Substituted pyrroles 0.544 Phenylpyrroles 0.608 Phenylpyrroles 0.608 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Pyrroles; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl fluorides; Fluorobenzenes; Organofluorides; Substituted pyrroles; Benzene and substituted derivatives; Phenylpyrroles; Benzenoids; Aryl halides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 314.075 682 11.367 731133151660754544 731117911703189334 8741 +1 C17H12O6 [M + H]+ C17H13O6+ Shikimates and Phenylpropanoids 0.961 Isoflavonoids 0.498 Simple coumarins 0.354 Phenylpropanoids and polyketides 0.989 Coumarins and derivatives 0.470 Furanocoumarins 0.450 Angular furanocoumarins 0.277 Aflatoxins 0.612 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Chromones; Aflatoxins; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Benzodioxoles; Organooxygen compounds; Pyranones and derivatives; Isoflavones; Acetals; Phenol ethers; Benzenoids; Isoflavonoids; Isoflav-2-enes; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Coumarans; Organic oxygen compounds; Chemical entities 313.071 682 11.367 731132236744634312 731117911778686814 8743 +1 C13H19NO [M + H]+ C13H20NO+ Alkaloids 0.952 Lysine alkaloids 0.789 Piperidine alkaloids 0.282 Organoheterocyclic compounds 0.885 Lactams 0.518 Lactams 0.518 Organic compounds; Organoheterocyclic compounds; Lactams; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 206.154 682 11.371 731132236866269138 731117911816435554 8744 +3 C35H41NO13 [M + Na]+ C35H41NNaO13+ Polyketides 0.283 Tyrosine alkaloids 0.317 Depsides and depsidones 0.172 Lignans, neolignans and related compounds 0.303 Aryltetralin lignans 0.697 Aryltetralin lignans 0.697 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryltetralin lignans; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 706.250 682 11.374 731132290222010652 731117911891933030 8745 +1 C28H44N6O10 [M + H]+ C28H45N6O10+ Amino acids and Peptides 0.795 Oligopeptides 0.924 Cyclic peptides 0.633 Organic acids and derivatives 0.996 Carboxylic acids and derivatives 0.980 Amino acids, peptides, and analogues 0.907 Peptides 0.552 Peptides 0.552 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 625.319 683 11.375 731132622834514068 731117911929681770 8747 +1 C35H45N3O6 [M + Na]+ C35H45N3NaO6+ Alkaloids 0.541 Oligopeptides 0.484 Piperidine alkaloids 0.323 Organic acids and derivatives 0.996 Carboxylic acids and derivatives 0.988 Amino acids, peptides, and analogues 0.865 Amino acids and derivatives 0.857 Alpha amino acids and derivatives 0.811 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Lactams; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 626.322 683 11.377 731132434736755733 731117912005179246 8748 +4 C30H48N6O6 [M + K]+ C30H48KN6O6+ Amino acids and Peptides 0.980 Oligopeptides 0.985 Cyclic peptides 0.825 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.998 Amino acids, peptides, and analogues 0.986 Peptides 0.800 Peptides 0.800 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Lactams; Piperidines; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 627.324 683 11.379 731132282366079198 731117912051316594 8750 +1 C35H45NO9 [M + Na]+ C35H45NNaO9+ Polyketides 0.534 Macrolides 0.937 Polyene macrolides 0.321 Benzenoids 0.566 Benzenoids 0.566 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Dialkyl ethers; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 646.297 683 11.379 731132244462153747 731117912089065334 8751 +1 C38H42N2O6 [M + H]+ C38H43N2O6+ Alkaloids 0.963 Lysine alkaloids 0.854 Piperidine alkaloids 0.961 Organoheterocyclic compounds 0.999 Benzodioxoles 0.859 Benzodioxoles 0.859 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 623.312 683 11.379 731132248367050790 731117912210700154 8752 +1 C19H25NO3 [M + Na]+ C19H25NNaO3+ Amino acids and Peptides 0.519 Phenylpropanoids (C6-C3) 0.078 Tropane alkaloids 0.102 Benzenoids 0.916 Benzene and substituted derivatives 0.878 Benzene and substituted derivatives 0.878 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 338.173 683 11.381 731132249956692028 731117912361695106 8756 +1 C22H28O5 [M + H]+ C22H29O5+ Shikimates and Phenylpropanoids 0.997 Lignans 0.995 Furanoid lignans 0.885 Lignans, neolignans and related compounds 0.855 Furanoid lignans 0.880 Tetrahydrofuran lignans 0.612 7,7'-epoxylignans 0.645 7,7'-epoxylignans 0.645 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 373.201 683 11.387 731132253790285927 731117912399443846 8759 +1 C26H37NO4 [M + H]+ C26H38NO4+ Fatty acids 0.172 Linear polyketides 0.320 Piperidine alkaloids 0.456 Lipids and lipid-like molecules 0.849 Fatty Acyls 0.850 Fatty amides 0.842 N-acyl amines 0.835 N-acyl amines 0.835 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 428.280 683 11.387 731132283766976750 731117912479135630 8761 +1 C24H35NO4 [M + H]+ C24H36NO4+ Alkaloids 0.549 Lysine alkaloids 0.793 Piperidine alkaloids 0.908 Lipids and lipid-like molecules 0.675 Fatty Acyls 0.661 Fatty amides 0.608 N-acyl amines 0.610 N-acyl amines 0.610 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 402.265 683 11.387 731133179502544764 731117912437192586 8760 +1 C16H21NO [M + H]+ C16H22NO+ Alkaloids 0.268 Phenylpropanoids (C6-C3) 0.510 Cinnamic acid amides 0.602 Organoheterocyclic compounds 0.814 Pyrrolidines 0.806 N-acylpyrrolidines 0.738 N-acylpyrrolidines 0.738 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 244.170 683 11.388 731132283527901415 731117912516884370 8762 +1 C24H35NO5 [M + H]+ C24H36NO5+ Alkaloids 0.895 Tyrosine alkaloids 0.934 Isoquinoline alkaloids 0.154 Benzenoids 0.999 Benzene and substituted derivatives 0.914 Methoxybenzenes 0.926 Dimethoxybenzenes 0.906 Dimethoxybenzenes 0.906 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 418.260 683 11.388 731132284496785657 731117912554633110 8763 +2 C28H35N5O5 [M + H]+ C28H36N5O5+ Amino acids and Peptides 0.457 Pseudoalkaloids (transamidation) 0.101 Cyclic peptides 0.067 Benzenoids 0.993 Phenol ethers 0.883 Anisoles 0.896 Anisoles 0.896 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 522.271 683 11.389 731132288565260559 731117912596576154 8764 +1 C30H39N5O5 [M + Na]+ C30H39N5NaO5+ Alkaloids 0.804 Lysine alkaloids 0.218 Piperidine alkaloids 0.279 Organic acids and derivatives 0.983 Carboxylic acids and derivatives 0.964 Amino acids, peptides, and analogues 0.786 Amino acids and derivatives 0.783 Amino acids and derivatives 0.783 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 572.284 683 11.391 731132369125257941 731117912638519198 8765 +1 C22H28O5 [M + Na]+ C22H28NaO5+ Shikimates and Phenylpropanoids 0.995 Lignans 0.994 Neolignans 0.695 Lignans, neolignans and related compounds 0.847 Lignans, neolignans and related compounds 0.847 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Phenylpropanes; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 395.184 683 11.391 731132253874172018 731117912676267938 8766 +1 C34H38N2O6 [M + H]+ C34H39N2O6+ Alkaloids 0.974 Lysine alkaloids 0.890 Piperidine alkaloids 0.919 Organoheterocyclic compounds 1.000 Benzodioxoles 0.992 Benzodioxoles 0.992 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 571.281 683 11.391 731133188432218075 731117912718210982 8767 +1 C25H32O9 [M + Na]+ C25H32NaO9+ Shikimates and Phenylpropanoids 0.989 Lignans 0.996 Dibenzocyclooctadienes lignans 0.552 Lignans, neolignans and related compounds 0.893 Furanoid lignans 0.569 Furanoid lignans 0.569 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 499.194 683 11.392 731132310518247830 731117912844040106 8768 +1 C17H35NO6 [M + H]+ C17H36NO6+ Amino acids and Peptides 0.686 Mycosporine derivatives 0.148 Mycosporine and Mycosporine-like amino acids 0.153 Organic acids and derivatives 0.609 Carboxylic acids and derivatives 0.659 Amino acids, peptides, and analogues 0.562 Amino acids and derivatives 0.562 Amino acids and derivatives 0.562 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monoalkylamines; Secondary alcohols; Carbonyl compounds; Amines; Primary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 350.255 684 11.392 731133192936900607 731117912969869230 8770 +1 C15H26N3O4 [M + H]+ C15H27N3O4+ Amino acids and Peptides 0.595 Small peptides 0.641 Piperidine alkaloids 0.509 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.993 Amino acids, peptides, and analogues 0.775 Amino acids and derivatives 0.766 Alpha amino acid amides 0.521 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 313.199 684 11.393 731132297394270512 731117913062143926 8773 +1 C25H32O9 [M + H3N + H]+ C25H36NO9+ Polyketides 0.985 Cyclic polyketides 0.739 Phthalide derivatives 0.727 Organoheterocyclic compounds 0.882 Isocoumarans 0.752 Isobenzofuranones 0.798 Phthalides 0.800 Phthalides 0.800 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Hydroxy fatty acids; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Phthalides; Phenol ethers; Benzenoids; Isobenzofuranones; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Isocoumarans; Organic oxygen compounds; Chemical entities 494.239 684 11.396 731132310673437097 731117913104086970 8774 +1 C15H24N3O5 [M + H]+ C15H25N3O5+ Amino acids and Peptides 0.695 Small peptides 0.122 Cyclic peptides 0.187 Organic acids and derivatives 0.992 Carboxylic acids and derivatives 0.961 Amino acids, peptides, and analogues 0.568 Amino acids and derivatives 0.553 Amino acids and derivatives 0.553 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 327.179 684 11.400 731133210422954165 731117913183778754 8776 +1 C20H23NO3 [M + H]+ C20H24NO3+ Alkaloids 0.479 Lysine alkaloids 0.767 Piperidine alkaloids 0.874 Organoheterocyclic compounds 0.999 Benzodioxoles 0.992 Benzodioxoles 0.992 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 326.176 684 11.401 731132309046047103 731117913221527494 8777 +1 C11H12O4 [M + H]+ C11H13O4+ Shikimates and Phenylpropanoids 0.463 Cyclic polyketides 0.412 2-pyrone derivatives 0.414 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.581 Alkyl aryl ethers 0.525 Alkyl aryl ethers 0.525 Organic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 209.081 684 11.403 731132375014060806 731117913263470538 8778 +1 C16H21NO2 [M + H]+ C16H22NO2+ Alkaloids 0.923 Ornithine alkaloids 0.346 Piperidine alkaloids 0.036 Benzenoids 0.990 Phenol ethers 0.513 Phenol ethers 0.513 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Pyrrolidines; Ethers; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 260.165 684 11.407 731132303824138590 731117913301219278 8779 +1 C39H44N2O7 [M + Na]+ C39H44N2NaO7+ Alkaloids 0.988 Tyrosine alkaloids 0.997 Isoquinoline alkaloids 0.861 Organoheterocyclic compounds 0.739 Tetrahydroisoquinolines 0.644 Tetrahydroisoquinolines 0.644 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydroisoquinolines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 675.305 685 11.410 731132305560580457 731117913380911062 8781 +1 C39H44N2O7 [M + H]+ C39H45N2O7+ Alkaloids 0.833 Lysine alkaloids 0.275 Piperidine alkaloids 0.645 Organoheterocyclic compounds 0.995 Benzopyrans 0.538 1-benzopyrans 0.548 1-benzopyrans 0.548 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 653.323 685 11.410 731132339219870269 731117913343162322 8780 +1 C22H26O5 [M + H]+ C22H27O5+ Shikimates and Phenylpropanoids 0.995 Lignans 0.984 Furanoid lignans 0.798 Lignans, neolignans and related compounds 0.766 Furanoid lignans 0.800 Furanoid lignans 0.800 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 371.186 685 11.411 731132373994844918 731117913418659802 8782 +1 C14H16O3 [M + H]+ C14H17O3+ Shikimates and Phenylpropanoids 0.471 Sesquiterpenoids 0.175 Kavalactones and derivatives 0.086 Benzenoids 0.899 Phenol ethers 0.666 Anisoles 0.645 Anisoles 0.645 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 233.118 685 11.411 731132309738107274 731117913460602846 8783 +1 C22H26O5 [M + Na]+ C22H26NaO5+ Shikimates and Phenylpropanoids 0.997 Lignans 0.988 Dibenzocyclooctadienes lignans 0.978 Phenylpropanoids and polyketides 0.802 Tannins 0.703 Hydrolyzable tannins 0.794 Hydrolyzable tannins 0.794 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Tannins; Ethers; Phenylpropanoids and polyketides; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Dibenzocyclooctadiene lignans; Acetals; Hydrolyzable tannins; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 393.168 685 11.411 731132315643687363 731117913498351586 8784 +3 C16H27NO10 [M + H]+ C16H28NO10+ Amino acids and Peptides 0.695 Amino acid glycosides 0.154 Cyanogenic glycosides 0.249 Organic oxygen compounds 1.000 Organooxygen compounds 0.997 Alcohols and polyols 0.685 Secondary alcohols 0.618 Secondary alcohols 0.618 Organic compounds; Alcohols and polyols; Ethers; Organonitrogen compounds; Organooxygen compounds; Acetals; Secondary alcohols; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 394.171 685 11.411 731132325387055594 731117913536100326 8785 +1 C20H20O5 [M + H]+ C20H21O5+ Shikimates and Phenylpropanoids 0.997 Lignans 0.971 Furanoid lignans 0.722 Organoheterocyclic compounds 0.983 Benzodioxoles 0.979 Benzodioxoles 0.979 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Benzenoids; Cyclic ketones; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 341.139 685 11.412 731132361084777097 731117913573849066 8786 +1 C17H26O3 [M + H]+ C17H27O3+ Terpenoids 0.942 Sesquiterpenoids 0.788 Caryophyllane sesquiterpenoids 0.037 Lipids and lipid-like molecules 0.793 Prenol lipids 0.749 Sesquiterpenoids 0.521 Sesquiterpenoids 0.521 Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Sesquiterpenoids; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 279.196 685 11.413 731132290419142949 731117913653540850 8788 +1 C15H22O [M - H2O + H]+ C15H21+ Terpenoids 0.994 Sesquiterpenoids 0.949 Humulane sesquiterpenoids 0.214 Lipids and lipid-like molecules 0.820 Prenol lipids 0.818 Sesquiterpenoids 0.694 Sesquiterpenoids 0.694 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Carbonyl compounds; Cyclic ketones; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 201.164 685 11.413 731132374670127873 731117913615792110 8787 +1 C24H33NO5 [M + H]+ C24H34NO5+ Alkaloids 0.927 Tyrosine alkaloids 0.938 Isoquinoline alkaloids 0.874 Benzenoids 0.998 Benzene and substituted derivatives 0.752 Phenylbutylamines 0.645 Phenylbutylamines 0.645 Organic compounds; Organoheterocyclic compounds; Phenylbutylamines; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Dialkyl ethers; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 416.244 685 11.415 731132308022636916 731117913691289590 8789 +1 C36H45N3O6 [M + H]+ C36H46N3O6+ Alkaloids 0.388 Ornithine alkaloids 0.066 Linear peptides 0.054 Organic acids and derivatives 0.986 Carboxylic acids and derivatives 0.962 Amino acids, peptides, and analogues 0.861 Amino acids and derivatives 0.854 Amino acids and derivatives 0.854 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Styrenes; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 616.339 685 11.415 731132315517858232 731117913766787070 8791 +1 C34H38N2O6 [M + Na]+ C34H38N2NaO6+ Alkaloids 0.819 Tryptophan alkaloids 0.212 Cytochalasan alkaloids 0.118 Lipids and lipid-like molecules 0.478 Fatty Acyls 0.477 Fatty acid esters 0.507 Fatty acid esters 0.507 Organic compounds; Organoheterocyclic compounds; Ketones; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 593.263 685 11.415 731132333012300306 731117913729038330 8790 +1 C20H34N4O4 [M + Na]+ C20H34N4NaO4+ Alkaloids 0.967 Tyrosine alkaloids 0.797 Isoquinoline alkaloids 0.561 Benzenoids 0.968 Benzene and substituted derivatives 0.476 Methoxybenzenes 0.716 Dimethoxybenzenes 0.624 Dimethoxybenzenes 0.624 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Phenol ethers; Benzenoids; Amines; Secondary amines; Aralkylamines; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 417.247 685 11.418 731132326355939845 731117913804535810 8792 +1 C33H38N2O7 [M + H]+ C33H39N2O7+ Shikimates and Phenylpropanoids 0.381 Tyrosine alkaloids 0.404 Isoquinoline alkaloids 0.184 Organoheterocyclic compounds 0.966 Benzodioxoles 0.526 Benzodioxoles 0.526 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 575.276 685 11.420 731132630363289811 731117913842284550 8793 +1 C16H24O2 [M + H]+ C16H25O2+ Terpenoids 0.989 Sesquiterpenoids 0.954 Farnesane sesquiterpenoids 0.087 Lipids and lipid-like molecules 0.932 Prenol lipids 0.869 Sesquiterpenoids 0.614 Sesquiterpenoids 0.614 Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Sesquiterpenoids; Carbonyl compounds; Methyl esters; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 249.185 685 11.421 731132310572773792 731117913880033290 8794 +1 C33H38N2O6 [M + H]+ C33H39N2O6+ Alkaloids 0.789 Tyrosine alkaloids 0.562 Isoquinoline alkaloids 0.360 Organic acids and derivatives 0.705 Carboxylic acids and derivatives 0.591 Amino acids, peptides, and analogues 0.529 Amino acids and derivatives 0.530 Amino acids and derivatives 0.530 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Benzopyrans; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; 1-benzopyrans; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 559.280 685 11.422 731132365115503275 731117913921976334 8795 +1 C41H46N2O8 [M + Na]+ C41H46N2NaO8+ Alkaloids 0.739 Tyrosine alkaloids 0.870 Isoquinoline alkaloids 0.348 Benzenoids 0.990 Benzene and substituted derivatives 0.928 Benzoic acids and derivatives 0.640 Benzoic acids and derivatives 0.640 Organic compounds; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 717.315 685 11.424 731132333582725659 731117914005862422 8797 +1 C21H23NO4 [M + H]+ C21H24NO4+ Alkaloids 0.700 Lysine alkaloids 0.280 Piperidine alkaloids 0.187 Organoheterocyclic compounds 0.995 Benzodioxoles 0.885 Benzodioxoles 0.885 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 354.170 685 11.424 731132352230601321 731117913959725074 8796 +1 C17H25N3O4 [M + Na]+ C17H25N3NaO4+ Alkaloids 0.981 Pseudoalkaloids (transamidation) 0.289 Imidazole alkaloids 0.135 Benzenoids 0.996 Phenol ethers 0.981 Anisoles 0.950 Anisoles 0.950 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 358.173 686 11.426 731132316176363983 731117914043611162 8798 +1 C23H30O6 [M + Na]+ C23H30NaO6+ Shikimates and Phenylpropanoids 0.998 Lignans 0.997 Furanoid lignans 0.754 Lignans, neolignans and related compounds 0.872 Furanoid lignans 0.662 Furanoid lignans 0.662 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 425.194 686 11.427 731132336371937842 731117914085554206 8799 +1 C41H46N2O8 [M + H]+ C41H47N2O8+ Alkaloids 0.346 Tyrosine alkaloids 0.729 Isoquinoline alkaloids 0.126 Organic acids and derivatives 0.988 Carboxylic acids and derivatives 0.962 Amino acids, peptides, and analogues 0.720 Amino acids and derivatives 0.717 Amino acids and derivatives 0.717 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 695.333 686 11.427 731132346203386451 731117914123302946 8800 +1 C32H36N2O6 [M + H]+ C32H37N2O6+ Alkaloids 0.638 Lysine alkaloids 0.258 Piperidine alkaloids 0.401 Organic acids and derivatives 0.980 Carboxylic acids and derivatives 0.955 Amino acids, peptides, and analogues 0.692 Amino acids and derivatives 0.692 Amino acids and derivatives 0.692 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 545.265 686 11.432 731132440155796543 731117914165245990 8801 +1 C34H40N2O7 [M + H]+ C34H41N2O7+ Shikimates and Phenylpropanoids 0.393 Lysine alkaloids 0.183 Piperidine alkaloids 0.398 Organoheterocyclic compounds 0.998 Benzopyrans 0.667 1-benzopyrans 0.680 1-benzopyrans 0.680 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; 1-benzopyrans; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 589.292 686 11.432 731132384434467658 731117914202994730 8802 +1 C15H21NO [M + H]+ C15H22NO+ Alkaloids 0.783 Lysine alkaloids 0.353 Indolizidine alkaloids 0.158 Benzenoids 0.890 Benzene and substituted derivatives 0.607 Benzene and substituted derivatives 0.607 Organic compounds; Organoheterocyclic compounds; Ketones; Pyrrolidines; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 232.170 686 11.433 731132317136859609 731117914240743470 8803 +1 C22H22O9 [M + H]+ C22H23O9+ Shikimates and Phenylpropanoids 0.702 Aromatic polyketides 0.424 Depsides and depsidones 0.445 Benzenoids 0.999 Benzene and substituted derivatives 0.822 Benzoic acids and derivatives 0.576 Benzoic acids and derivatives 0.576 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl ketones; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 431.135 686 11.433 731132449811084409 731117914278492210 8804 +1 C29H37N5O5 [M + Na]+ C29H37N5NaO5+ Amino acids and Peptides 0.444 Oligopeptides 0.310 Cyclic peptides 0.137 Organic acids and derivatives 0.957 Carboxylic acids and derivatives 0.904 Amino acids, peptides, and analogues 0.823 Amino acids and derivatives 0.814 Alpha amino acids and derivatives 0.683 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 558.269 686 11.436 731132462809232617 731117914316240950 8805 +1 C25H35NO7 [M + H]+ C25H36NO7+ Alkaloids 0.568 Tyrosine alkaloids 0.723 Isoquinoline alkaloids 0.185 Benzenoids 0.817 Phenol ethers 0.610 Anisoles 0.652 Anisoles 0.652 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Phenol ethers; Benzenoids; Amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 462.249 686 11.436 731132363345506964 731117914358183994 8806 +1 C24H33NO7 [M + H]+ C24H34NO7+ Alkaloids 0.733 Tyrosine alkaloids 0.727 Isoquinoline alkaloids 0.213 Organic acids and derivatives 0.955 Carboxylic acids and derivatives 0.931 Amino acids, peptides, and analogues 0.573 Amino acids and derivatives 0.575 Amino acids and derivatives 0.575 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 448.233 686 11.439 731132639930497302 731117914395932734 8807 +1 C35H40N2O7 [M + H]+ C35H41N2O7+ Alkaloids 0.684 Tyrosine alkaloids 0.443 Isoquinoline alkaloids 0.182 Organic acids and derivatives 0.961 Carboxylic acids and derivatives 0.940 Amino acids, peptides, and analogues 0.648 Amino acids and derivatives 0.650 Amino acids and derivatives 0.650 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Benzopyrans; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenylpyrrolidines; Phenol ethers; Benzenoids; Amines; 1-benzopyrans; N-alkylpyrrolidines; Aralkylamines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 601.292 686 11.440 731132586897717195 731117914437875778 8808 +1 C33H22N2O5 [M + H]+ C33H23N2O5+ Alkaloids 0.633 Tyrosine alkaloids 0.824 Aporphine alkaloids 0.349 Benzenoids 0.999 Phenol ethers 0.846 Anisoles 0.832 Anisoles 0.832 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 527.161 686 11.440 731132437697934387 731117914588870734 8811 +1 C20H23NO4 [M + Na]+ C20H23NNaO4+ Alkaloids 0.993 Tyrosine alkaloids 0.939 Isoquinoline alkaloids 0.827 Benzenoids 0.997 Phenol ethers 0.850 Anisoles 0.775 Anisoles 0.775 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 364.152 686 11.441 731132370924614381 731117914664368210 8813 +1 C35H40N2O7 [M + Na]+ C35H40N2NaO7+ Alkaloids 0.611 Tyrosine alkaloids 0.371 Isoquinoline alkaloids 0.088 Benzenoids 0.969 Phenol ethers 0.643 Anisoles 0.517 Anisoles 0.517 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 623.274 687 11.442 731132648902113610 731117914702116950 8815 +1 C33H36N2O6 [M + H]+ C33H37N2O6+ Alkaloids 0.817 Lysine alkaloids 0.471 Piperidine alkaloids 0.676 Organoheterocyclic compounds 0.999 Benzodioxoles 0.993 Benzodioxoles 0.993 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 557.265 687 11.442 731132433386189832 731117914744059994 8816 +1 C20H23NO4 [M + H]+ C20H24NO4+ Alkaloids 0.988 Lysine alkaloids 0.998 Piperidine alkaloids 0.999 Organoheterocyclic compounds 1.000 Benzodioxoles 0.995 Benzodioxoles 0.995 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 342.171 687 11.442 731132378260452135 731117914786003038 8817 +1 C13H9O3 [M + H]+ C13H10O3+ Shikimates and Phenylpropanoids 0.750 Isoflavonoids 0.688 Coumestan 0.254 Organoheterocyclic compounds 0.798 Benzofurans 0.542 Benzofurans 0.542 Organic compounds; Organoheterocyclic compounds; Furans; Phenols; Benzofurans; Organooxygen compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 214.063 687 11.443 731132364712850080 731117914899249258 8820 +1 C14H12O3 [M + H]+ C14H13O3+ Shikimates and Phenylpropanoids 0.891 Styrylpyrones 0.458 Kavalactones and derivatives 0.460 Organoheterocyclic compounds 0.923 Benzodioxoles 0.740 Benzodioxoles 0.740 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 229.086 687 11.443 731132369070731969 731117914974746738 8822 +1 C19H25NO2 [M + H]+ C19H26NO2+ Alkaloids 0.876 Lysine alkaloids 0.934 Piperidine alkaloids 0.979 Organoheterocyclic compounds 0.966 Piperidines 0.955 N-acylpiperidines 0.891 N-acylpiperidines 0.891 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 300.197 687 11.443 731132451862099087 731117914861500518 8819 +1 C14H8O3 [M + H]+ C14H9O3+ Polyketides 0.502 Polycyclic aromatic polyketides 0.453 Anthraquinones and anthrones 0.514 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbonyl compounds 0.880 Ketones 0.814 Aryl ketones 0.766 Organic compounds; Organoheterocyclic compounds; Ketones; Organooxygen compounds; Carbonyl compounds; Benzenoids; Aryl ketones; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 225.055 687 11.443 731132455007827109 731117914936997998 8821 +1 C15H12O4 [M + H]+ C15H13O4+ Shikimates and Phenylpropanoids 0.982 Isoflavonoids 0.672 Pterocarpan 0.795 Phenylpropanoids and polyketides 0.709 Isoflavonoids 0.407 Furanoisoflavonoids 0.465 Pterocarpans 0.580 Pterocarpans 0.580 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Phenylpropanoids and polyketides; Benzofurans; Organooxygen compounds; Pterocarpans; Phenol ethers; Benzenoids; 1-benzopyrans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 257.081 687 11.443 731132633685178613 731117915012495478 8823 +1 C23H28O7 [M + Na]+ C23H28NaO7+ Shikimates and Phenylpropanoids 0.479 Aromatic polyketides 0.211 Depsides and depsidones 0.483 Benzenoids 0.926 Phenol ethers 0.633 Anisoles 0.625 Anisoles 0.625 Organic compounds; Organoheterocyclic compounds; Lactones; Ketones; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 439.173 687 11.444 731132477900338475 731117915197044866 8828 +1 C22H32N2O7 [M + H]+ C22H33N2O7+ Alkaloids 0.360 Tyrosine alkaloids 0.292 Open-chain polyketides 0.111 Organic acids and derivatives 0.759 Carboxylic acids and derivatives 0.718 Amino acids, peptides, and analogues 0.598 Amino acids and derivatives 0.601 Amino acids and derivatives 0.601 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Benzenoids; Amines; Secondary amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 437.226 687 11.445 731132450192766084 731117915276736650 8830 +1 C33H36N2O6 [M + Na]+ C33H36N2NaO6+ Alkaloids 0.701 Tyrosine alkaloids 0.647 Isoquinoline alkaloids 0.244 Benzenoids 0.983 Phenol ethers 0.611 Phenol ethers 0.611 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 579.248 687 11.446 731132376448512785 731117915314485390 8831 +1 C19H19NO3 [M + H]+ C19H20NO3+ Alkaloids 0.965 Lysine alkaloids 0.961 Piperidine alkaloids 0.989 Organoheterocyclic compounds 1.000 Piperidines 0.993 N-acylpiperidines 0.985 N-acylpiperidines 0.985 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 310.144 687 11.447 731132387055907691 731117915465480346 8835 +1 C20H18O3 [M + H]+ C20H19O3+ Shikimates and Phenylpropanoids 0.983 Lignans 0.714 Arylnaphthalene and aryltetralin lignans 0.073 Lignans, neolignans and related compounds 0.657 Lignans, neolignans and related compounds 0.657 Organic compounds; Organoheterocyclic compounds; Furans; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Benzofurans; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Phenol ethers; Benzenoids; 2-arylbenzofuran flavonoids; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 307.133 687 11.447 731132388872041334 731117915352234130 8832 +3 C23H26O10S [M + Na]+ C23H26NaO10S+ Shikimates and Phenylpropanoids 0.510 Lignans 0.319 Arylnaphthalene and aryltetralin lignans 0.223 Benzenoids 0.949 Benzene and substituted derivatives 0.666 Benzene and substituted derivatives 0.666 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Lactones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Organic sulfuric acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Sulfonyls; Carboxylic acid esters; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Sulfuric acid esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 517.114 687 11.447 731132548977014449 731117915427731606 8833 +1 C23H28O7 [M + K]+ C23H28KO7+ Terpenoids 0.561 Triterpenoids 0.295 Quassinoids 0.328 Lipids and lipid-like molecules 0.693 Lipids and lipid-like molecules 0.693 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 455.147 687 11.447 731133431227895584 731117915511617694 8836 +1 C19H27NO3 [M + H]+ C19H28NO3+ Alkaloids 0.997 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 318.207 687 11.447 731132376813417244 731117915557755042 8837 +1 C22H24NO2 [M + Na]+ C22H24NNaO2+ Alkaloids 0.783 Tyrosine alkaloids 0.333 Isoquinoline alkaloids 0.397 Benzenoids 0.995 Phenol ethers 0.846 Anisoles 0.843 Anisoles 0.843 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 357.170 687 11.448 731132386338681696 731117915603892390 8838 +1 C13H16O4 [M - H2O + H]+ C13H15O3+ Polyketides 0.672 Phloroglucinols 0.398 Isocoumarins 0.158 Benzenoids 0.933 Phenol ethers 0.888 Anisoles 0.888 Anisoles 0.888 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 219.102 687 11.448 731132391166325656 731117915650029738 8839 +1 C13H16O4 [M + H]+ C13H17O4+ Shikimates and Phenylpropanoids 0.585 Phloroglucinols 0.374 Cinnamic acids and derivatives 0.120 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbonyl compounds 0.942 Ketones 0.788 Alkyl-phenylketones 0.680 Organic compounds; Ketones; Acetophenones; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl ketones; Aryl alkyl ketones; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Phenylketones; Alkyl-phenylketones; Organic oxygen compounds; Phenoxy compounds; Chemical entities 237.112 687 11.448 731132395771671489 731117915691972782 8840 +1 C21H22O4 [M + H]+ C21H23O4+ Shikimates and Phenylpropanoids 0.992 Lignans 0.849 Furanoid lignans 0.102 Organoheterocyclic compounds 0.951 Benzodioxoles 0.871 Benzodioxoles 0.871 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Benzodioxoles; Organooxygen compounds; Acetals; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 339.159 687 11.448 731132392785327018 731117915738110130 8841 +1 C23H28O7 [M - H2O + H]+ C23H27O6+ Shikimates and Phenylpropanoids 0.996 Lignans 0.998 Furanoid lignans 0.780 Lignans, neolignans and related compounds 0.889 Furanoid lignans 0.848 Furanoid lignans 0.848 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Acetals; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 399.181 687 11.448 731132400662229969 731117915775858870 8842 +1 C23H24O9 [M + H]+ C23H25O9+ Shikimates and Phenylpropanoids 0.994 Lignans 0.996 Arylnaphthalene and aryltetralin lignans 0.653 Lignans, neolignans and related compounds 0.956 Furanoid lignans 0.563 Furanoid lignans 0.563 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Benzodioxoles; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Lignans, neolignans and related compounds; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 445.151 687 11.448 731132410720170972 731117915859744958 8844 +1 C23H28O7 [M + H]+ C23H29O7+ Shikimates and Phenylpropanoids 0.994 Lignans 0.997 Furanoid lignans 0.796 Lignans, neolignans and related compounds 0.786 Furanoid lignans 0.640 Furanoid lignans 0.640 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 417.191 687 11.448 731132415493288935 731117915817801914 8843 +1 C24H20FN5O5 [M + K]+ C24H20FKN5O5+ Shikimates and Phenylpropanoids 0.459 Coumarins 0.129 Simple coumarins 0.155 Benzenoids 0.995 Phenol ethers 0.632 Phenol ethers 0.632 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Triazoles; Alkyl aryl ethers; Ethers; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Aryl fluorides; Fluorobenzenes; Organofluorides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 516.108 687 11.449 731132525698627114 731117915897493698 8845 +1 C25H24N2O8 [M + K]+ C25H24KN2O8+ Polyketides 0.426 Tryptophan alkaloids 0.075 Pyrroloquinoline alkaloids 0.203 Organic acids and derivatives 0.986 Carboxylic acids and derivatives 0.950 Amino acids, peptides, and analogues 0.516 Amino acids and derivatives 0.516 Amino acids and derivatives 0.516 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Lactams; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 519.116 687 11.449 731132790367599814 731117915943631046 8846 +1 C23H42NO7P [M + H]+ C23H43NO7P+ Fatty acids 1.000 Glycerophospholipids 1.000 Glycerophosphoethanolamines 0.998 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.987 Amino acids and derivatives 0.986 Amino acids and derivatives 0.986 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Amino acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Monoalkylamines; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Phosphoethanolamines; Lysophosphatidylethanolamines; Secondary alcohols; 1-acyl-sn-glycero-3-phosphoethanolamines; Carbonyl compounds; Glycerophosphoethanolamines; Amines; Primary amines; Alkyl phosphates; Dialkyl phosphates; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 476.278 687 11.449 731132726651927433 731117915981379786 8847 +1 C23H28O7 [M + H3N + H]+ C23H32NO7+ Shikimates and Phenylpropanoids 0.992 Lignans 0.988 Furanoid lignans 0.639 Lignans, neolignans and related compounds 0.591 Lignans, neolignans and related compounds 0.591 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 434.218 687 11.450 731132441846101067 731117916061071566 8848 +1 C25H33NO7 [M + H]+ C25H34NO7+ Polyketides 0.435 Cyclic polyketides 0.652 Open-chain polyketides 0.184 Benzenoids 0.714 Benzene and substituted derivatives 0.603 Benzene and substituted derivatives 0.603 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 460.234 687 11.450 731132559387277012 731117916098820306 8850 +1 C11H16FNO4S [M + H]+ C11H17FNO4S+ Alkaloids 0.529 Pseudoalkaloids (transamidation) 0.072 Phenylalanine-derived alkaloids 0.074 Benzenoids 0.992 Phenol ethers 0.903 Anisoles 0.831 Anisoles 0.831 Organic compounds; Organosulfur compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organohalogen compounds; Organosulfonic acids and derivatives; Organooxygen compounds; Aryl fluorides; Fluorobenzenes; Sulfonyls; Organofluorides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic sulfonic acids and derivatives; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 278.086 687 11.452 731132739159342026 731117916140763350 8851 +1 C40H44N2O7 [M + H]+ C40H45N2O7+ Alkaloids 0.961 Lysine alkaloids 0.634 Piperidine alkaloids 0.837 Organic acids and derivatives 0.992 Carboxylic acids and derivatives 0.982 Amino acids, peptides, and analogues 0.686 Amino acids and derivatives 0.687 Amino acids and derivatives 0.687 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Phenylpiperidines; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 665.323 687 11.455 731132447508411502 731117916178512090 8852 +1 C27H29NO6 [M + H]+ C27H30NO6+ Alkaloids 0.718 Tyrosine alkaloids 0.389 Isoquinoline alkaloids 0.487 Organoheterocyclic compounds 1.000 Benzodioxoles 0.995 Benzodioxoles 0.995 Organic compounds; Organoheterocyclic compounds; Ketones; Pyrrolidines; Ethers; Organic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 464.207 687 11.456 731132458480710832 731117916220455134 8853 +2 C29H44N10O7 [M + Na]+ C29H44N10NaO7+ Amino acids and Peptides 0.575 Oligopeptides 0.654 Tripeptides 0.244 Organic acids and derivatives 0.994 Carboxylic acids and derivatives 0.979 Amino acids, peptides, and analogues 0.961 Amino acids and derivatives 0.956 Alpha amino acid amides 0.755 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; Benzenoids; Amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 667.329 687 11.457 731132817429249412 731117916258203874 8854 +1 C27H29NO6 [M + Na]+ C27H29NNaO6+ Shikimates and Phenylpropanoids 0.577 Tyrosine alkaloids 0.148 Isoquinoline alkaloids 0.055 Benzenoids 0.972 Benzene and substituted derivatives 0.811 Benzene and substituted derivatives 0.811 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 486.189 687 11.457 731132572838410069 731117916295952614 8855 +3 C27H24N2O4 [M + H]+ C27H25N2O4+ Alkaloids 0.898 Tryptophan alkaloids 0.951 Simple indole alkaloids 0.056 Organoheterocyclic compounds 0.949 Indoles and derivatives 0.591 Indoles and derivatives 0.591 Organic compounds; Organoheterocyclic compounds; Pyrroles; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Methyl esters; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 441.179 687 11.458 731132416105657331 731117916333701354 8856 +1 C28H35NO6 [M + H]+ C28H36NO6+ Alkaloids 0.909 Tyrosine alkaloids 0.902 Isoquinoline alkaloids 0.461 Benzenoids 0.995 Benzene and substituted derivatives 0.795 Methoxybenzenes 0.736 Dimethoxybenzenes 0.773 Dimethoxybenzenes 0.773 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 482.255 688 11.458 731132458552014010 731117916371450094 8857 +1 C25H35NO6 [M + H]+ C25H36NO6+ Shikimates and Phenylpropanoids 0.705 Lignans 0.874 Isoquinoline alkaloids 0.136 Lignans, neolignans and related compounds 0.505 Lignans, neolignans and related compounds 0.505 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 446.254 688 11.459 731132806733774111 731117916409198834 8858 +1 C29H32N2O5 [M + H]+ C29H33N2O5+ Shikimates and Phenylpropanoids 0.572 Flavonoids 0.257 Simple coumarins 0.112 Organoheterocyclic compounds 0.775 Benzopyrans 0.494 1-benzopyrans 0.528 1-benzopyrans 0.528 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 489.239 688 11.460 731132462448522462 731117916446947574 8859 +1 C40H44N2O7 [M + Na]+ C40H44N2NaO7+ Alkaloids 0.802 Tyrosine alkaloids 0.904 Isoquinoline alkaloids 0.505 Benzenoids 0.983 Phenol ethers 0.835 Anisoles 0.775 Anisoles 0.775 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 687.305 688 11.461 731132816506502508 731117916522445050 8860 +1 C24H33NO3 [M + H]+ C24H34NO3+ Alkaloids 0.262 Lysine alkaloids 0.474 Piperidine alkaloids 0.693 Lipids and lipid-like molecules 0.675 Fatty Acyls 0.678 Fatty amides 0.574 N-acyl amines 0.659 N-acyl amines 0.659 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 384.254 688 11.464 731132437509190686 731117916572776702 8862 +1 C20H20NO3 [M + H]+ C20H21NO3+ Alkaloids 0.641 Lysine alkaloids 0.699 Piperidine alkaloids 0.548 Organoheterocyclic compounds 1.000 Benzodioxoles 0.969 Benzodioxoles 0.969 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 323.153 688 11.465 731132462997976308 731117916614719746 8863 +1 C20H21NO3 [M + H]+ C20H22NO3+ Alkaloids 0.931 Lysine alkaloids 0.959 Piperidine alkaloids 0.967 Organoheterocyclic compounds 1.000 Benzodioxoles 0.996 Benzodioxoles 0.996 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 324.160 688 11.467 731132478185551158 731117916669245702 8864 +1 C12H16O3 [M + H]+ C12H17O3+ Shikimates and Phenylpropanoids 0.861 Phenylpropanoids (C6-C3) 0.980 Cinnamic acids and derivatives 0.760 Benzenoids 1.000 Benzene and substituted derivatives 0.975 Methoxybenzenes 0.963 Dimethoxybenzenes 0.572 Dimethoxybenzenes 0.572 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 209.118 688 11.468 731132453778896026 731117916715383050 8865 +1 C20H20O4 [M + H]+ C20H21O4+ Shikimates and Phenylpropanoids 0.999 Lignans 0.996 Furanoid lignans 0.780 Lignans, neolignans and related compounds 0.893 Lignans, neolignans and related compounds 0.893 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 325.144 688 11.469 731132477673846048 731117916757326094 8866 +1 C19H23NO3 [M + H]+ C19H24NO3+ Alkaloids 0.997 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 314.176 688 11.471 731132459759973574 731117916799269138 8867 +1 C23H23NO3 [M + H]+ C23H24NO3+ Alkaloids 0.593 Phenylpropanoids (C6-C3) 0.654 Cinnamic acid amides 0.638 Phenylpropanoids and polyketides 0.994 Cinnamic acids and derivatives 0.994 Cinnamic acid amides 0.553 Cinnamic acid amides 0.553 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Piperidines; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 362.176 688 11.474 731132479322207564 731117916837017878 8868 +1 C16H12O3 [M + H]+ C16H13O3+ Shikimates and Phenylpropanoids 0.983 Flavonoids 0.402 Chalcones 0.618 Organoheterocyclic compounds 0.995 Benzodioxoles 0.993 Benzodioxoles 0.993 Organic compounds; Organoheterocyclic compounds; Styrenes; Ketones; Ethers; Acryloyl compounds; Benzodioxoles; Organooxygen compounds; Enones; Acetals; Carbonyl compounds; Benzenoids; Alpha,beta-unsaturated carbonyl compounds; Alpha,beta-unsaturated ketones; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 253.086 689 11.477 731132459894191313 731117916878960922 8869 +1 C33H40N2O9 [M + H]+ C33H41N2O9+ Alkaloids 0.299 Coumarins 0.264 Isocoumarins 0.134 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.987 Amino acids, peptides, and analogues 0.567 Amino acids and derivatives 0.567 Alpha amino acids and derivatives 0.645 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 609.282 689 11.480 731132487564014978 731117916916709662 8870 +1 C15H33N [M + H]+ C15H34N+ Alkaloids 0.816 Pseudoalkaloids (transamidation) 0.170 Acetate-derived alkaloids 0.268 Organic nitrogen compounds 1.000 Organonitrogen compounds 1.000 Amines 0.994 Primary amines 0.970 Monoalkylamines 0.957 Organic compounds; Organonitrogen compounds; Monoalkylamines; Amines; Primary amines; Hydrocarbon derivatives; Organopnictogen compounds; Organic nitrogen compounds; Chemical entities 228.269 689 11.480 731132459952911580 731117916962847010 8871 +1 C34H36N2O6 [M + H]+ C34H37N2O6+ Alkaloids 0.945 Lysine alkaloids 0.226 Piperidine alkaloids 0.178 Organic acids and derivatives 0.951 Carboxylic acids and derivatives 0.910 Amino acids, peptides, and analogues 0.669 Amino acids and derivatives 0.669 Amino acids and derivatives 0.669 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 569.266 689 11.481 731132538952627840 731117917004790054 8872 +1 C38H46N2O6 [M + H]+ C38H47N2O6+ Alkaloids 0.986 Lysine alkaloids 0.968 Piperidine alkaloids 0.992 Organoheterocyclic compounds 1.000 Benzodioxoles 0.989 Benzodioxoles 0.989 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 627.343 689 11.482 731132468488320277 731117917042538794 8873 +1 C22H26O6 [M + H]+ C22H27O6+ Shikimates and Phenylpropanoids 0.994 Lignans 0.981 Furanoid lignans 0.488 Lignans, neolignans and related compounds 0.594 Lignans, neolignans and related compounds 0.594 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 387.181 689 11.484 731132505771488709 731117917080287534 8874 +1 C22H31NO4 [M + H]+ C22H32NO4+ Alkaloids 0.872 Lysine alkaloids 0.926 Piperidine alkaloids 0.922 Organoheterocyclic compounds 0.999 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzenoids; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 374.233 689 11.485 731132513161852414 731117917118036274 8875 +1 C18H31NO2 [M + H]+ C18H32NO2+ Fatty acids 0.911 Spingolipids 0.300 Sphingoid bases 0.440 Organic oxygen compounds 1.000 Organooxygen compounds 0.996 Alcohols and polyols 0.761 Secondary alcohols 0.668 Secondary alcohols 0.668 Organic compounds; Alcohols and polyols; Organonitrogen compounds; Organooxygen compounds; Secondary alcohols; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 294.243 689 11.485 731132540550657676 731117917159979318 8876 +1 C21H32N2O3 [M + H]+ C21H33N2O3+ Alkaloids 0.991 Lysine alkaloids 0.994 Piperidine alkaloids 0.986 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.993 Amino acids, peptides, and analogues 0.750 Amino acids and derivatives 0.748 Amino acids and derivatives 0.748 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 361.249 689 11.488 731132465367758079 731117917243865406 8878 +1 C20H25NO3 [M + H]+ C20H26NO3+ Alkaloids 0.197 Lysine alkaloids 0.260 Piperidine alkaloids 0.429 Organoheterocyclic compounds 0.996 Benzodioxoles 0.991 Benzodioxoles 0.991 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 328.191 689 11.489 731132482174334306 731117917285808450 8879 +1 C23H28O6 [M + H]+ C23H29O6+ Shikimates and Phenylpropanoids 0.999 Lignans 0.999 Furanoid lignans 0.960 Lignans, neolignans and related compounds 0.919 Furanoid lignans 0.886 Tetrahydrofuran lignans 0.740 7,7'-epoxylignans 0.841 7,7'-epoxylignans 0.841 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 401.197 689 11.489 731132481486468439 731117917327751494 8880 +1 C18H14O7 [M + H]+ C18H15O7+ Polyketides 0.465 Flavonoids 0.627 Anthraquinones and anthrones 0.303 Phenylpropanoids and polyketides 0.650 Flavonoids 0.556 O-methylated flavonoids 0.532 O-methylated flavonoids 0.532 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Phenols; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavones; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; O-methylated flavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 343.082 689 11.489 731132551808169660 731117917365500234 8881 +1 C20H21NO3 [M + Na]+ C20H21NNaO3+ Alkaloids 0.492 Phenylpropanoids (C6-C3) 0.257 Cinnamic acid amides 0.116 Benzenoids 0.993 Benzene and substituted derivatives 0.862 Benzene and substituted derivatives 0.862 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 346.142 689 11.490 731132485517194616 731117917403248974 8882 +1 C39H48N2O7 [M + H]+ C39H49N2O7+ Alkaloids 0.781 Lysine alkaloids 0.329 Piperidine alkaloids 0.746 Organoheterocyclic compounds 0.999 Benzopyrans 0.671 1-benzopyrans 0.702 1-benzopyrans 0.702 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 657.354 689 11.491 731132517872055828 731117917440997714 8883 +1 C40H42N2O6 [M + H]+ C40H43N2O6+ Alkaloids 0.969 Lysine alkaloids 0.360 Piperidine alkaloids 0.559 Organic acids and derivatives 0.873 Carboxylic acids and derivatives 0.840 Amino acids, peptides, and analogues 0.591 Amino acids and derivatives 0.592 Amino acids and derivatives 0.592 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 647.312 690 11.492 731132478844056899 731117917478746454 8884 +1 C40H42N2O6 [M + Na]+ C40H42N2NaO6+ Shikimates and Phenylpropanoids 0.676 Flavonoids 0.346 Simple coumarins 0.191 Organoheterocyclic compounds 0.876 Benzopyrans 0.677 1-benzopyrans 0.704 1-benzopyrans 0.704 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Pyranones and derivatives; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; 1-benzopyrans; Aralkylamines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 669.294 690 11.492 731132482446964077 731117917516495194 8885 +1 C16H17NO3 [M + H]+ C16H18NO3+ Alkaloids 0.836 Lysine alkaloids 0.650 Piperidine alkaloids 0.656 Organoheterocyclic compounds 1.000 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 272.129 690 11.499 731132489061381517 731117917596186978 8887 +1 C23H36O3 [M + K]+ C23H36KO3+ Polyketides 0.527 Aromatic polyketides 0.682 Catechols with side chains 0.655 Benzenoids 0.979 Phenols 0.675 1-hydroxy-2-unsubstituted benzenoids 0.599 1-hydroxy-2-unsubstituted benzenoids 0.599 Organic compounds; Alcohols and polyols; Phenols; Ethers; Organooxygen compounds; Benzenoids; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 399.228 690 11.500 731132500545385914 731117917633935718 8888 +1 C40H44N2O6 [M + H]+ C40H45N2O6+ Alkaloids 0.941 Tyrosine alkaloids 0.302 Piperidine alkaloids 0.354 Organic acids and derivatives 0.885 Carboxylic acids and derivatives 0.842 Amino acids, peptides, and analogues 0.581 Amino acids and derivatives 0.581 Amino acids and derivatives 0.581 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 649.326 690 11.501 731132544208090781 731117917671684458 8889 +1 C32H38N2O8 [M + H]+ C32H39N2O8+ Amino acids and Peptides 0.391 Macrolides 0.771 Erythromycins 0.102 Benzenoids 0.822 Benzene and substituted derivatives 0.578 Benzene and substituted derivatives 0.578 Organic compounds; Organoheterocyclic compounds; Lactones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 579.271 690 11.502 731132498444039599 731117917713627502 8890 +1 C26H48NO7P [M + H]+ C26H49NO7P+ Fatty acids 1.000 Glycerophospholipids 1.000 Glycerophosphocholines 0.998 Lipids and lipid-like molecules 0.991 Glycerophospholipids 0.997 Glycerophosphocholines 0.996 Lysophosphatidylcholines 0.990 1-acyl-sn-glycero-3-phosphocholines 0.973 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Phosphocholines; Lysophosphatidylcholines; 1-acyl-sn-glycero-3-phosphocholines; Secondary alcohols; Carbonyl compounds; Glycerophosphocholines; Amines; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 518.325 690 11.502 731132552428926663 731117917751376242 8891 +1 C15H23BN4O3 [M + H]+ C15H24BN4O3+ Alkaloids 0.256 Lysine alkaloids 0.147 Piperidine alkaloids 0.358 Organoheterocyclic compounds 0.999 Benzodioxoles 0.850 Benzodioxoles 0.850 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Azoles; Organometallic compounds; Carboxylic acid amides; Boronic acid derivatives; Carboxylic acid derivatives; Organometalloid compounds; Acetals; Carbonyl compounds; Benzenoids; Organoboron compounds; Organic salts; Organic oxides; Organic metalloid salts; Organic metal salts; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Alkylboranes; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 318.197 690 11.504 731132495256368538 731117917793319286 8892 +1 C14H14O3 [M + H]+ C14H15O3+ Shikimates and Phenylpropanoids 0.883 Styrylpyrones 0.859 Kavalactones and derivatives 0.862 Organoheterocyclic compounds 0.904 Benzodioxoles 0.776 Benzodioxoles 0.776 Organic compounds; Organoheterocyclic compounds; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 231.102 690 11.506 731132521634346527 731117917831068026 8893 +2 C21H21NO6S [M + H]+ C21H22NO6S+ Shikimates and Phenylpropanoids 0.469 Chromanes 0.106 Simple coumarins 0.076 Benzenoids 0.992 Phenol ethers 0.773 Phenol ethers 0.773 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Thiazoles; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 416.116 690 11.506 731132611870603369 731117917873011070 8894 +1 C16H28N2O3 [M + Na]+ C16H28N2NaO3+ Alkaloids 0.956 Lysine alkaloids 0.954 Piperidine alkaloids 0.950 Organoheterocyclic compounds 1.000 Benzodioxoles 0.723 Benzodioxoles 0.723 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 319.200 690 11.507 731132506492909008 731117917910759810 8895 +1 C18H22FN3O5 [M + K]+ C18H22FKN3O5+ Alkaloids 0.555 Anthranilic acid alkaloids 0.162 Benzodiazepine alkaloids 0.029 Organic acids and derivatives 0.992 Carboxylic acids and derivatives 0.974 Amino acids, peptides, and analogues 0.828 Amino acids and derivatives 0.829 Amino acids 0.576 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Quinolones and derivatives; Pyridines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Aryl fluorides; Monocarboxylic acids and derivatives; Fluoroquinolones; Carboxylic acids; Quinolines and derivatives; Pyridinecarboxylic acids and derivatives; Organofluorides; Pyridinecarboxylic acids; Benzenoids; Amines; Tertiary amines; Tertiary alkylarylamines; Aryl halides; Vinylogous amides; Dialkylarylamines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 418.116 691 11.509 731132569092896534 731117917956897158 8896 +3 C31H45N7O7 [M + Na]+ C31H45N7NaO7+ Amino acids and Peptides 0.991 Oligopeptides 0.995 Cyclic peptides 0.753 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.995 Amino acids, peptides, and analogues 0.987 Peptides 0.909 Oligopeptides 0.793 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Pyrrolidinecarboxamides; Benzene and substituted derivatives; Alpha amino acid amides; Benzenoids; N-acylpyrrolidines; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Proline and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Oligopeptides; Chemical entities 650.330 691 11.509 731132564097480439 731117917994645898 8897 +1 C19H25NO3 [M + K]+ C19H25KNO3+ Alkaloids 0.951 Nicotinic acid alkaloids 0.417 Pyridine alkaloids 0.417 Benzenoids 0.544 Benzenoids 0.544 Organic compounds; Organoheterocyclic compounds; Ketones; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 354.147 691 11.511 731132510808847848 731117918070143378 8899 +1 C34H38N2O6 [M + Na]+ C34H38N2NaO6+ Alkaloids 0.901 Tyrosine alkaloids 0.876 Isoquinoline alkaloids 0.403 Organic acids and derivatives 0.883 Carboxylic acids and derivatives 0.860 Amino acids, peptides, and analogues 0.598 Amino acids and derivatives 0.600 Amino acids and derivatives 0.600 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 593.263 691 11.511 731132515334501897 731117918107892118 8900 +1 C39H48N2O7 [M + Na]+ C39H48N2NaO7+ Alkaloids 0.777 Tyrosine alkaloids 0.929 Isoquinoline alkaloids 0.650 Benzenoids 0.990 Phenol ethers 0.809 Anisoles 0.724 Anisoles 0.724 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 679.337 691 11.513 731132507289826781 731117918145640858 8901 +3 C28H27N5O2 [M + Na]+ C28H27N5NaO2+ Alkaloids 0.877 Tryptophan alkaloids 0.670 Carboline alkaloids 0.124 Organoheterocyclic compounds 0.992 Indoles and derivatives 0.573 Indoles 0.503 Indoles 0.503 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Indoles and derivatives; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Indoles; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 488.205 691 11.514 731132512817919477 731117918187583902 8902 +1 C36H40N2O6 [M + H]+ C36H41N2O6+ Alkaloids 0.980 Lysine alkaloids 0.431 Piperidine alkaloids 0.411 Organic acids and derivatives 0.990 Carboxylic acids and derivatives 0.980 Amino acids, peptides, and analogues 0.788 Amino acids and derivatives 0.788 Amino acids and derivatives 0.788 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 597.297 691 11.515 731132560087725791 731117918225332642 8903 +1 C34H38N2O6 [M + H]+ C34H39N2O6+ Alkaloids 0.979 Lysine alkaloids 0.928 Piperidine alkaloids 0.942 Organoheterocyclic compounds 1.000 Benzodioxoles 0.995 Benzodioxoles 0.995 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 571.281 691 11.515 731132567352260363 731117918267275686 8904 +1 C30H39N5O5 [M + Na]+ C30H39N5NaO5+ Alkaloids 0.252 Oligopeptides 0.054 Polyamines 0.068 Organic acids and derivatives 0.978 Carboxylic acids and derivatives 0.923 Amino acids, peptides, and analogues 0.850 Amino acids and derivatives 0.844 Amino acids and derivatives 0.844 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperazines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Diazinanes; Benzenoids; Amines; Tertiary amines; N-alkylpiperazines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 572.284 691 11.515 731132575497598816 731117918321801642 8905 +1 C26H39NO4 [M + H]+ C26H40NO4+ Alkaloids 0.320 Tyrosine alkaloids 0.146 Isoquinoline alkaloids 0.195 Organoheterocyclic compounds 0.942 Benzodioxoles 0.670 Benzodioxoles 0.670 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 430.296 691 11.518 731132526084503093 731117918359550382 8906 +1 C19H25NO3 [M + H]+ C19H26NO3+ Alkaloids 0.999 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 316.191 691 11.519 731132528898881113 731117918414076338 8907 +1 C12H15O3 [M]+ C12H16O3+ Shikimates and Phenylpropanoids 0.966 Phenylpropanoids (C6-C3) 0.996 Cinnamic acids and derivatives 0.959 Benzenoids 1.000 Benzene and substituted derivatives 0.988 Methoxybenzenes 0.991 Dimethoxybenzenes 0.774 Dimethoxybenzenes 0.774 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 208.110 691 11.521 731132527527343682 731117918497962426 8909 +1 C19H25NO3 [M + Na]+ C19H25NNaO3+ Alkaloids 0.995 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 338.173 691 11.521 731132569269057313 731117918539905470 8910 +1 C33H48N2O4 [M + H]+ C33H49N2O4+ Alkaloids 0.367 Pseudoalkaloids (transamidation) 0.415 Open-chain polyketides 0.205 Lipids and lipid-like molecules 0.581 Lipids and lipid-like molecules 0.581 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 537.369 691 11.522 731132528118740553 731117918581848514 8911 +1 C21H23NO4 [M + H]+ C21H24NO4+ Alkaloids 0.628 Lysine alkaloids 0.238 Piperidine alkaloids 0.169 Organoheterocyclic compounds 0.995 Benzodioxoles 0.867 Benzodioxoles 0.867 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 354.170 691 11.523 731132614164887666 731117918619597254 8912 +1 C33H48N2O4 [M + Na]+ C33H48N2NaO4+ Alkaloids 0.954 Lysine alkaloids 0.672 Piperidine alkaloids 0.701 Organoheterocyclic compounds 0.996 Benzodioxoles 0.976 Benzodioxoles 0.976 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 559.351 691 11.524 731132570523154220 731117918657345994 8913 +1 C19H19NO3 [M + H]+ C19H20NO3+ Alkaloids 0.701 Coumarins 0.443 Simple coumarins 0.116 Phenylpropanoids and polyketides 0.458 Coumarins and derivatives 0.638 Coumarins and derivatives 0.638 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Coumarins and derivatives; Organonitrogen compounds; Organooxygen compounds; Pyranones and derivatives; Benzenoids; 1-benzopyrans; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 310.144 692 11.526 731132572330899264 731117918703483342 8914 +1 C14H23NO [M + H]+ C14H24NO+ Fatty acids 0.928 Fatty amides 0.910 N-acyl amines 0.636 Lipids and lipid-like molecules 0.586 Fatty Acyls 0.510 Fatty Acyls 0.510 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 222.186 692 11.529 731132531558069872 731117918858672602 8917 +1 C21H27NO3 [M + H]+ C21H28NO3+ Alkaloids 0.956 Tyrosine alkaloids 0.955 Phenylethylamines 0.805 Benzenoids 0.999 Phenols 0.951 Benzenediols 0.840 Catechols 0.850 Catecholamines and derivatives 0.611 Organic compounds; Phenols; Catechols; Catecholamines and derivatives; Phenethylamines; Organonitrogen compounds; Organooxygen compounds; Benzenediols; Dialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Secondary amines; Aralkylamines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 342.207 692 11.529 731132528785634898 731117918904809950 8918 +1 C11H24FNO2 [M + Na]+ C11H24FNNaO2+ Alkaloids 0.441 Ornithine alkaloids 0.569 Tropane alkaloids 0.500 Organohalogen compounds 0.995 Alkyl halides 0.677 Alkyl halides 0.677 Organic compounds; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Organofluorides; Amines; Alkyl halides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 244.167 692 11.529 731132529569969764 731117918980307430 8920 +1 C33H38N2O6 [M + H]+ C33H39N2O6+ Alkaloids 0.934 Lysine alkaloids 0.500 Piperidine alkaloids 0.779 Organic acids and derivatives 0.903 Carboxylic acids and derivatives 0.848 Amino acids, peptides, and analogues 0.559 Amino acids and derivatives 0.558 Amino acids and derivatives 0.558 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 559.281 692 11.531 731132586960631765 731117919059999214 8922 +1 C28H28N2O4 [M + H]+ C28H29N2O4+ Shikimates and Phenylpropanoids 0.515 Flavonoids 0.146 Chalcones 0.137 Phenylpropanoids and polyketides 0.845 Cinnamic acids and derivatives 0.665 Cinnamic acids and derivatives 0.665 Organic compounds; Organoheterocyclic compounds; Styrenes; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Cinnamic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 457.213 692 11.533 731132545718040230 731117919143885302 8924 +1 C20H23NO8 [M + H]+ C20H24NO8+ Alkaloids 0.870 Lysine alkaloids 0.578 Piperidine alkaloids 0.187 Organoheterocyclic compounds 0.950 Benzodioxoles 0.565 Benzodioxoles 0.565 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Acetals; Secondary alcohols; Tertiary carboxylic acid amides; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 406.150 692 11.534 731132580836947862 731117919181634042 8925 +1 C11H12O4 [M + H]+ C11H13O4+ Polyketides 0.653 Cyclic polyketides 0.322 2-pyrone derivatives 0.173 Benzenoids 0.571 Phenol ethers 0.564 Anisoles 0.591 Anisoles 0.591 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 209.081 692 11.535 731132534590551669 731117919223577086 8926 +1 C22H24O6 [M + H]+ C22H25O6+ Shikimates and Phenylpropanoids 0.999 Lignans 0.984 Dibenzocyclooctadienes lignans 0.839 Lignans, neolignans and related compounds 0.657 Lignans, neolignans and related compounds 0.657 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 385.165 692 11.535 731132556904249033 731117919265520130 8927 +1 C23H28O7 [M + H]+ C23H29O7+ Shikimates and Phenylpropanoids 0.987 Lignans 0.981 Dibenzocyclooctadienes lignans 0.746 Lignans, neolignans and related compounds 0.734 Lignans, neolignans and related compounds 0.734 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 417.192 692 11.535 731132567159322368 731117919303268870 8928 +1 C27H25NO5 [M + H]+ C27H26NO5+ Alkaloids 0.337 Tetramate alkaloids 0.274 Aporphine alkaloids 0.122 Benzenoids 0.986 Phenol ethers 0.570 Phenol ethers 0.570 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Monocarboxylic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 444.181 692 11.535 731132570598651701 731117919374572042 8929 +1 C29H44N8O9 [M + Na]+ C29H44N8NaO9+ Amino acids and Peptides 0.843 Oligopeptides 0.880 Linear peptides 0.093 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.981 Amino acids, peptides, and analogues 0.920 Amino acids and derivatives 0.910 N-acyl-alpha amino acids 0.504 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Diazines; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; N-acyl-alpha amino acids; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 671.309 692 11.538 731132562163906282 731117919412320782 8931 +1 C22H28O6 [M + H]+ C22H29O6+ Shikimates and Phenylpropanoids 0.994 Lignans 0.991 Dibenzocyclooctadienes lignans 0.296 Lignans, neolignans and related compounds 0.803 Lignans, neolignans and related compounds 0.803 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 389.197 692 11.538 731132585626843061 731117919458458130 8932 +1 C35H45N3O6 [M + H]+ C35H46N3O6+ Alkaloids 0.877 Tyrosine alkaloids 0.172 Isoquinoline alkaloids 0.137 Organic acids and derivatives 0.937 Carboxylic acids and derivatives 0.930 Amino acids, peptides, and analogues 0.750 Amino acids and derivatives 0.749 Amino acids and derivatives 0.749 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 604.339 692 11.538 731132671534578129 731117919500401174 8933 +1 C40H46N2O6 [M + H]+ C40H47N2O6+ Alkaloids 0.903 Tyrosine alkaloids 0.169 Piperidine alkaloids 0.260 Organic acids and derivatives 0.958 Carboxylic acids and derivatives 0.932 Amino acids, peptides, and analogues 0.740 Amino acids and derivatives 0.739 Amino acids and derivatives 0.739 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Styrenes; Alcohols and polyols; Piperidines; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 651.343 693 11.542 731132690333448746 731117919542344218 8934 +1 C39H50N2O6 [M + H]+ C39H51N2O6+ Alkaloids 0.919 Lysine alkaloids 0.458 Piperidine alkaloids 0.781 Organoheterocyclic compounds 0.998 Benzodioxoles 0.974 Benzodioxoles 0.974 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 643.375 693 11.544 731132585211606954 731117919584287262 8935 +1 C40H46N2O7 [M + Na]+ C40H46N2NaO7+ Alkaloids 0.814 Tyrosine alkaloids 0.810 Cytochalasan alkaloids 0.379 Benzenoids 0.739 Benzenoids 0.739 Organic compounds; Organoheterocyclic compounds; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Dialkyl ethers; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 689.320 693 11.545 731132587191318497 731117919626230306 8936 +1 C18H25Cl2NO5 [M + Na]+ C18H25Cl2NNaO5+ Amino acids and Peptides 0.517 Oligopeptides 0.501 Azaphilones 0.052 Organic acids and derivatives 0.992 Carboxylic acids and derivatives 0.979 Amino acids, peptides, and analogues 0.594 Amino acids and derivatives 0.593 Amino acids and derivatives 0.593 Organic compounds; Amino acids, peptides, and analogues; Halobenzenes; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Aryl chlorides; Carboxylic acid derivatives; Chlorobenzenes; Monocarboxylic acids and derivatives; Carboxylic acids; Carboxylic acid esters; Organochlorides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 428.101 693 11.548 731132726123445100 731117919668173350 8937 +1 C22H30N2O3 [M + H]+ C22H31N2O3+ Alkaloids 0.789 Lysine alkaloids 0.151 Piperidine alkaloids 0.088 Organic acids and derivatives 0.991 Carboxylic acids and derivatives 0.983 Amino acids, peptides, and analogues 0.818 Amino acids and derivatives 0.817 Amino acids and derivatives 0.817 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 371.233 693 11.548 731132713012050697 731117919710116394 8938 +3 C14H30N2O4 [M + K]+ C14H30KN2O4+ Amino acids and Peptides 0.867 Small peptides 0.593 Dipeptides 0.499 Organic acids and derivatives 0.973 Carboxylic acids and derivatives 0.951 Amino acids, peptides, and analogues 0.605 Amino acids and derivatives 0.599 Amino acids and derivatives 0.599 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 329.184 693 11.550 731132726207331193 731117919747865134 8939 +2 C18H18FN3O3 [M + K]+ C18H18FKN3O3+ Alkaloids 0.650 Anthranilic acid alkaloids 0.498 Acridone alkaloids 0.097 Organic acids and derivatives 0.947 Carboxylic acids and derivatives 0.824 Amino acids, peptides, and analogues 0.505 Amino acids and derivatives 0.506 Amino acids and derivatives 0.506 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Quinolones and derivatives; Pyridines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Aryl fluorides; Fluoroquinolones; Quinolines and derivatives; Pyridinecarboxylic acids and derivatives; Organofluorides; Pyridinecarboxylic acids; Benzenoids; Amines; Tertiary amines; Tertiary alkylarylamines; Aryl halides; Vinylogous amides; Dialkylarylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 382.095 693 11.551 731132655927572843 731117919789808178 8940 +1 C13H17NO [M + H]+ C13H18NO+ Alkaloids 0.670 Ornithine alkaloids 0.250 Piperidine alkaloids 0.054 Benzenoids 0.849 Benzene and substituted derivatives 0.823 Benzene and substituted derivatives 0.823 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 204.138 693 11.551 731132572490282827 731117919827556918 8941 +1 C29H28O7 [M + H]+ C29H29O7+ Shikimates and Phenylpropanoids 0.993 Flavonoids 0.584 Chalcones 0.426 Benzenoids 0.999 Phenol ethers 0.576 Phenol ethers 0.576 Organic compounds; Organoheterocyclic compounds; Styrenes; Ketones; Alkyl aryl ethers; Phenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Benzenediols; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl ketones; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 489.191 693 11.551 731132593126258702 731117919865305658 8942 +1 C24H48NO7P [M + H]+ C24H49NO7P+ Fatty acids 1.000 Glycerophospholipids 1.000 Glycerophosphocholines 0.999 Lipids and lipid-like molecules 0.993 Glycerophospholipids 1.000 Glycerophosphocholines 0.999 Lysophosphatidylcholines 0.996 1-acyl-sn-glycero-3-phosphocholines 0.991 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Phosphocholines; Lysophosphatidylcholines; 1-acyl-sn-glycero-3-phosphocholines; Secondary alcohols; Carbonyl compounds; Glycerophosphocholines; Amines; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 494.325 693 11.552 731132572716775251 731117919940803138 8944 +1 C17H24FNO4 [M + K]+ C17H24FKNO4+ Amino acids and Peptides 0.346 Ornithine alkaloids 0.495 Aminoacids 0.164 Organic acids and derivatives 0.984 Carboxylic acids and derivatives 0.975 Amino acids, peptides, and analogues 0.676 Amino acids and derivatives 0.676 Amino acids and derivatives 0.676 Organic compounds; Amino acids, peptides, and analogues; Halobenzenes; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Monocarboxylic acids and derivatives; Carboxylic acid esters; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 364.131 693 11.553 731132576139327339 731117919982746182 8945 +1 C14H25N5O2S [M + H]+ C14H26N5O2S+ Alkaloids 0.307 Histidine alkaloids 0.083 Imidazole alkaloids 0.082 Organosulfur compounds 0.929 Thioethers 0.909 Aryl thioethers 0.930 Alkylarylthioethers 0.937 Alkylarylthioethers 0.937 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Triazoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Thioethers; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Sulfenyl compounds; Alkylarylthioethers; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Aryl thioethers; Organic nitrogen compounds; Chemical entities 328.182 693 11.553 731132600004917295 731117920062437966 8947 +1 C16H14O3 [M + H]+ C16H15O3+ Shikimates and Phenylpropanoids 0.919 Styrylpyrones 0.595 Kavalactones and derivatives 0.599 Organoheterocyclic compounds 0.980 Benzodioxoles 0.960 Benzodioxoles 0.960 Organic compounds; Organoheterocyclic compounds; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 255.102 693 11.554 731132629314713800 731117920100186706 8948 +1 C26H31NO5 [M + H]+ C26H32NO5+ Alkaloids 0.241 Tyrosine alkaloids 0.428 Isoquinoline alkaloids 0.280 Benzenoids 0.993 Phenol ethers 0.970 Anisoles 0.929 Anisoles 0.929 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 438.228 693 11.554 731132579779983235 731117920142129750 8949 +1 C20H23NO3 [M + Na]+ C20H23NNaO3+ Shikimates and Phenylpropanoids 0.453 Flavonoids 0.346 Chalcones 0.271 Benzenoids 0.994 Phenol ethers 0.818 Phenol ethers 0.818 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Ethers; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 348.157 693 11.556 731132580719507342 731117920230210142 8951 +1 C15H24N3O5 [M + H]+ C15H25N3O5+ Alkaloids 0.714 Lysine alkaloids 0.205 Piperidine alkaloids 0.126 Organic acids and derivatives 0.988 Carboxylic acids and derivatives 0.947 Amino acids, peptides, and analogues 0.593 Amino acids and derivatives 0.587 Amino acids and derivatives 0.587 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 327.179 693 11.557 731132591184295931 731117920272153186 8952 +1 C20H23NO3 [M + H]+ C20H24NO3+ Alkaloids 0.959 Lysine alkaloids 0.982 Piperidine alkaloids 0.989 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 326.176 693 11.557 731132602882209851 731117920322484838 8953 +1 C33H36N2O6 [M + H]+ C33H37N2O6+ Alkaloids 0.614 Lysine alkaloids 0.376 Piperidine alkaloids 0.699 Organoheterocyclic compounds 1.000 Benzodioxoles 0.994 Benzodioxoles 0.994 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 557.265 694 11.561 731132877084835719 731117920364427882 8954 +1 C34H48N2O4 [M + H]+ C34H49N2O4+ Amino acids and Peptides 0.311 Linear polyketides 0.366 Open-chain polyketides 0.255 Lipids and lipid-like molecules 0.655 Lipids and lipid-like molecules 0.655 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 549.369 694 11.563 731132581453510561 731117920402176622 8955 +1 C20H22O4 [M + H]+ C20H23O4+ Shikimates and Phenylpropanoids 0.990 Lignans 0.931 Dibenzylbutane lignans 0.254 Organoheterocyclic compounds 0.803 Benzodioxoles 0.818 Benzodioxoles 0.818 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 327.160 694 11.563 731132604585097286 731117920444119666 8956 +1 C34H48N2O4 [M + Na]+ C34H48N2NaO4+ Alkaloids 0.992 Lysine alkaloids 0.994 Piperidine alkaloids 0.994 Organoheterocyclic compounds 1.000 Benzodioxoles 0.995 Benzodioxoles 0.995 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 571.351 694 11.563 731132626605193397 731117920477674102 8957 +1 C34H40N2O7 [M + H]+ C34H41N2O7+ Alkaloids 0.660 Lysine alkaloids 0.171 Piperidine alkaloids 0.225 Organoheterocyclic compounds 0.997 Benzopyrans 0.572 1-benzopyrans 0.574 1-benzopyrans 0.574 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 589.291 694 11.564 731132691314915893 731117920519617146 8958 +4 C35H48O12 [M + H]+ C35H49O12+ Polyketides 0.601 Macrolides 0.487 Spirotetronate macrolides 0.382 Benzenoids 0.563 Benzenoids 0.563 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Polyols; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 661.325 694 11.564 731132623312664738 731117920557365886 8959 +1 C25H33NO7 [M + H]+ C25H34NO7+ Alkaloids 0.512 Tyrosine alkaloids 0.761 Isoquinoline alkaloids 0.230 Benzenoids 0.991 Benzene and substituted derivatives 0.865 Methoxybenzenes 0.816 Dimethoxybenzenes 0.657 Dimethoxybenzenes 0.657 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 460.234 694 11.564 731132606984239185 731117920599308930 8960 +1 C29H38N2O6 [M + H]+ C29H39N2O6+ Shikimates and Phenylpropanoids 0.378 Ornithine alkaloids 0.064 Pyrrolidine alkaloids 0.119 Organic acids and derivatives 0.990 Carboxylic acids and derivatives 0.981 Amino acids, peptides, and analogues 0.549 Amino acids and derivatives 0.551 Amino acids and derivatives 0.551 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 511.281 694 11.566 731132607672105052 731117920637057670 8961 +1 C21H22O5 [M + H]+ C21H23O5+ Shikimates and Phenylpropanoids 0.999 Lignans 0.976 Furanoid lignans 0.584 Lignans, neolignans and related compounds 0.704 Lignans, neolignans and related compounds 0.704 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Phenol ethers; Benzenoids; 2-arylbenzofuran flavonoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 355.155 694 11.567 731132637627824384 731117920683195018 8962 +1 C23H26O7 [M + Na]+ C23H26NaO7+ Shikimates and Phenylpropanoids 0.972 Lignans 0.975 Furanoid lignans 0.229 Lignans, neolignans and related compounds 0.698 Lignans, neolignans and related compounds 0.698 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Benzodioxoles; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Lignans, neolignans and related compounds; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 437.158 694 11.567 731132672780286439 731117920846772878 8963 +1 C23H31NO4S [M + Na]+ C23H31NNaO4S+ Polyketides 0.524 Linear polyketides 0.606 Open-chain polyketides 0.471 Organic oxygen compounds 1.000 Organooxygen compounds 0.998 Carbonyl compounds 0.893 Ketones 0.630 Cyclic ketones 0.604 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Ketones; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Cyclic ketones; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 440.187 694 11.571 731132697979665038 731117920884521618 8964 +1 C23H31NO4S [M + H]+ C23H32NO4S+ Alkaloids 0.234 Lysine alkaloids 0.787 Piperidine alkaloids 0.854 Lipids and lipid-like molecules 0.840 Fatty Acyls 0.806 Fatty amides 0.765 N-acyl amines 0.679 N-acyl amines 0.679 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 418.205 694 11.572 731132619437127817 731117920926464662 8965 +1 C18H29NO2 [M + H]+ C18H30NO2+ Alkaloids 0.632 Pseudoalkaloids (transamidation) 0.408 Phenylalanine-derived alkaloids 0.333 Benzenoids 0.900 Phenol ethers 0.552 Phenol ethers 0.552 Organic compounds; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 292.228 694 11.574 731132729713769366 731117920964213402 8966 +1 C33H47N7O7 [M + H]+ C33H48N7O7+ Amino acids and Peptides 0.882 Oligopeptides 0.919 Cyclic peptides 0.522 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.985 Amino acids, peptides, and analogues 0.958 Amino acids and derivatives 0.949 N-acyl-alpha amino acids and derivatives 0.535 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Acetals; Secondary alcohols; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; Benzenoids; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 654.360 694 11.575 731132641788574003 731117921001962142 8967 +1 C32H38N2O4 [M + H]+ C32H39N2O4+ Alkaloids 0.347 Ornithine alkaloids 0.097 Isoquinoline alkaloids 0.033 Organic acids and derivatives 0.943 Carboxylic acids and derivatives 0.893 Amino acids, peptides, and analogues 0.531 Amino acids and derivatives 0.530 Amino acids and derivatives 0.530 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 515.291 695 11.577 731132780775226525 731117921085848226 8968 +1 C25H18F2N6O3 [M + Na]+ C25H18F2N6NaO3+ Alkaloids 0.689 Anthranilic acid alkaloids 0.059 Pyrrole alkaloids 0.014 Benzenoids 0.986 Benzene and substituted derivatives 0.931 Halobenzenes 0.855 Fluorobenzenes 0.881 Fluorobenzenes 0.881 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Pyridines and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Aryl fluorides; Fluorobenzenes; Diazines; Organofluorides; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 511.129 695 11.580 731132705260976836 731117921127791270 8969 +1 C20H25NO3 [M + H]+ C20H26NO3+ Alkaloids 0.127 Phenylpropanoids (C6-C3) 0.298 Cinnamic acid amides 0.061 Organoheterocyclic compounds 0.995 Benzodioxoles 0.995 Benzodioxoles 0.995 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 328.191 695 11.580 731132624864557226 731117921211677354 8970 +1 C33H38N4O7 [M + H]+ C33H39N4O7+ Amino acids and Peptides 0.722 Oligopeptides 0.396 Cyclic peptides 0.170 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.994 Amino acids, peptides, and analogues 0.799 Amino acids and derivatives 0.787 Alpha amino acids and derivatives 0.642 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 603.282 695 11.581 731132739956259809 731117921266203310 8971 +1 C23H32N4O5 [M + Na]+ C23H32N4NaO5+ Shikimates and Phenylpropanoids 0.128 Coumarins 0.275 Simple coumarins 0.156 Benzenoids 0.986 Phenol ethers 0.738 Anisoles 0.597 Anisoles 0.597 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Lactams; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 467.226 695 11.582 731132753684216879 731117921303952050 8972 +1 C27H31NO6 [M + H]+ C27H32NO6+ Shikimates and Phenylpropanoids 0.827 Coumarins 0.382 Simple coumarins 0.281 Phenylpropanoids and polyketides 0.683 Coumarins and derivatives 0.530 Coumarins and derivatives 0.530 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Coumarins and derivatives; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Pyranones and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 466.223 695 11.583 731132774538296438 731117921345895094 8973 +1 C21H20ClN3O5 [M + H]+ C21H21ClN3O5+ Alkaloids 0.652 Anthranilic acid alkaloids 0.652 Benzodiazepine alkaloids 0.421 Organic acids and derivatives 0.943 Carboxylic acids and derivatives 0.888 Amino acids, peptides, and analogues 0.569 Amino acids and derivatives 0.570 Amino acids and derivatives 0.570 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Aryl chlorides; Carboxylic acid derivatives; Organochlorides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aryl halides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Diazanaphthalenes; Chemical entities 430.116 695 11.583 731132807891402026 731117921387838138 8974 +2 C10H27N5O7 [M + H]+ C10H28N5O7+ Carbohydrates 0.609 Aminosugars and aminoglycosides 0.642 Aminoglycosides 0.474 Organic nitrogen compounds 0.998 Organonitrogen compounds 0.991 Amines 0.763 Alkanolamines 0.592 Alkanolamines 0.592 Organic compounds; Alcohols and polyols; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Monoalkylamines; Amines; Alkanolamines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 330.197 695 11.584 731132657500436871 731117921429781182 8975 +5 C18H17N7O4S [M + H]+ C18H18N7O4S+ Amino acids and Peptides 0.722 Oligopeptides 0.158 Cyclamides 0.476 Organosulfur compounds 0.911 Thioethers 0.793 Aryl thioethers 0.730 Alkylarylthioethers 0.711 Alkylarylthioethers 0.711 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Tetrazoles; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Thioethers; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Sulfenyl compounds; Alkylarylthioethers; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Aryl thioethers; Organic nitrogen compounds; Chemical entities 428.116 695 11.585 731132691855981124 731117921471724226 8976 +1 C40H46N2O7 [M + H]+ C40H47N2O7+ Alkaloids 0.819 Lysine alkaloids 0.218 Piperidine alkaloids 0.681 Organoheterocyclic compounds 0.998 Benzopyrans 0.496 1-benzopyrans 0.502 1-benzopyrans 0.502 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; 1-benzopyrans; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 667.338 695 11.587 731132663397628313 731117921559804618 8978 +1 C32H36N2O6 [M + Na]+ C32H36N2NaO6+ Alkaloids 0.853 Tyrosine alkaloids 0.818 Isoquinoline alkaloids 0.335 Organic acids and derivatives 0.719 Carboxylic acids and derivatives 0.700 Amino acids, peptides, and analogues 0.575 Amino acids and derivatives 0.574 Amino acids and derivatives 0.574 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 567.248 695 11.589 731132667122170287 731117921597553358 8979 +1 C22H32N2O3 [M + H]+ C22H33N2O3+ Alkaloids 0.098 Phenylpropanoids (C6-C3) 0.128 Piperidine alkaloids 0.093 Lipids and lipid-like molecules 0.671 Fatty Acyls 0.677 Fatty amides 0.649 N-acyl amines 0.656 N-acyl amines 0.656 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 373.249 695 11.589 731132669366122949 731117921647885010 8980 +1 C15H16O4 [M + H]+ C15H17O4+ Shikimates and Phenylpropanoids 0.985 Styrylpyrones 0.999 Kavalactones and derivatives 0.999 Phenylpropanoids and polyketides 0.453 Kavalactones 0.996 Kavalactones 0.996 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Benzodioxoles; Organooxygen compounds; Pyranones and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Dihydropyranones; Carboxylic acid esters; Acetals; Kavalactones; Carbonyl compounds; Benzenoids; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Vinylogous esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 261.112 695 11.589 731132633450297578 731117921689828054 8981 +1 C17H28N2O3 [M + Na]+ C17H28N2NaO3+ Amino acids and Peptides 0.327 Phenylpropanoids (C6-C3) 0.202 Piperidine alkaloids 0.069 Lipids and lipid-like molecules 0.554 Fatty Acyls 0.545 Fatty amides 0.575 N-acyl amines 0.604 N-acyl amines 0.604 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 331.200 695 11.589 731132644112218433 731117921731771098 8982 +1 C20H27N2O2 [M + H]+ C20H28N2O2+ Alkaloids 0.790 Lysine alkaloids 0.863 Piperidine alkaloids 0.903 Organoheterocyclic compounds 0.994 Benzodioxoles 0.979 Benzodioxoles 0.979 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 328.215 695 11.589 731132656451860854 731117921769519838 8983 +1 C34H36N2O6 [M + H]+ C34H37N2O6+ Alkaloids 0.385 Lysine alkaloids 0.116 Piperidine alkaloids 0.234 Organoheterocyclic compounds 0.999 Benzopyrans 0.609 1-benzopyrans 0.591 1-benzopyrans 0.591 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; 1-benzopyrans; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 569.265 695 11.589 731132855903600320 731117921807268578 8984 +1 C32H34N2O6 [M + Na]+ C32H34N2NaO6+ Shikimates and Phenylpropanoids 0.459 Tyrosine alkaloids 0.150 Simple coumarins 0.062 Benzenoids 0.998 Phenol ethers 0.828 Anisoles 0.723 Anisoles 0.723 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 565.232 695 11.591 731132673602370034 731117921895348970 8986 +1 C28H31NO6 [M + H]+ C28H32NO6+ Shikimates and Phenylpropanoids 0.744 Coumarins 0.405 Piperidine alkaloids 0.626 Organoheterocyclic compounds 0.997 Benzopyrans 0.704 1-benzopyrans 0.748 1-benzopyrans 0.748 Organic compounds; Organoheterocyclic compounds; Ketones; Benzopyrans; Alkyl aryl ethers; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; 1-benzopyrans; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 478.223 695 11.591 731132795279129820 731117921845017318 8985 +1 C26H48N12O8 [M + Na]+ C26H48N12NaO8+ Amino acids and Peptides 0.997 Oligopeptides 0.995 Cyclic peptides 0.509 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.994 Amino acids, peptides, and analogues 0.993 Peptides 0.972 Oligopeptides 0.770 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Imidazoles; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Azoles; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Pyrrolidinecarboxamides; Benzene and substituted derivatives; Alpha amino acid amides; Substituted imidazoles; N-acyl-alpha amino acids; Amines; Primary amines; N-acylpyrrolidines; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Amino acids; Proline and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Oligopeptides; Chemical entities 679.363 696 11.592 731132632292669663 731117921933097710 8987 +1 C36H50F2N4O5 [M + H]+ C36H51F2N4O5+ Amino acids and Peptides 0.829 Oligopeptides 0.597 Cyclic peptides 0.103 Organic acids and derivatives 0.989 Carboxylic acids and derivatives 0.969 Amino acids, peptides, and analogues 0.791 Amino acids and derivatives 0.773 Alpha amino acid amides 0.595 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Alkyl fluorides; Aryl fluorides; Carboxylic acid derivatives; N-acyl amines; Organofluorides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Benzenoids; Aryl halides; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Valine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 657.381 696 11.594 731132638772869387 731117922025372406 8989 +1 C28H35N5O5 [M + Na]+ C28H35N5NaO5+ Amino acids and Peptides 0.595 Oligopeptides 0.501 Cyclic peptides 0.169 Organic acids and derivatives 0.983 Carboxylic acids and derivatives 0.944 Amino acids, peptides, and analogues 0.915 Amino acids and derivatives 0.906 Alpha amino acid amides 0.644 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Valine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 544.253 696 11.595 731132795958607079 731117922067315450 8990 +1 C16H23NO [M + H]+ C16H24NO+ Alkaloids 0.846 Lysine alkaloids 0.396 Indolizidine alkaloids 0.121 Organoheterocyclic compounds 0.974 Pyrrolidines 0.914 N-alkylpyrrolidines 0.857 N-alkylpyrrolidines 0.857 Organic compounds; Organoheterocyclic compounds; Ketones; Pyrrolidines; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 246.185 696 11.596 731132640152795425 731117922147007234 8992 +1 C33H38N2O7 [M + Na]+ C33H38N2NaO7+ Alkaloids 0.955 Lysine alkaloids 0.243 Piperidine alkaloids 0.149 Organic acids and derivatives 0.984 Carboxylic acids and derivatives 0.973 Amino acids, peptides, and analogues 0.784 Amino acids and derivatives 0.784 Amino acids and derivatives 0.784 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alcohols and polyols; Piperidines; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 597.258 696 11.598 731132692313160268 731117922184755974 8993 +1 C32H34N2O6 [M + H]+ C32H35N2O6+ Alkaloids 0.502 Lysine alkaloids 0.071 Piperidine alkaloids 0.109 Organoheterocyclic compounds 0.999 Benzopyrans 0.556 1-benzopyrans 0.542 1-benzopyrans 0.542 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; 1-benzopyrans; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 543.250 696 11.598 731132851495386755 731117922222504714 8994 +1 C21H25NO4 [M + H]+ C21H26NO4+ Alkaloids 0.528 Tyrosine alkaloids 0.830 Isoquinoline alkaloids 0.221 Benzenoids 0.997 Phenol ethers 0.877 Anisoles 0.853 Anisoles 0.853 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 356.186 696 11.599 731132689003854367 731117922260253454 8995 +1 C33H36N2O6 [M + Na]+ C33H36N2NaO6+ Alkaloids 0.628 Tyrosine alkaloids 0.837 Isoquinoline alkaloids 0.518 Organic acids and derivatives 0.663 Carboxylic acids and derivatives 0.586 Amino acids, peptides, and analogues 0.536 Amino acids and derivatives 0.536 Amino acids and derivatives 0.536 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 579.247 696 11.601 731132824576343504 731117922339945238 8997 +1 C33H38N2O7 [M + H]+ C33H39N2O7+ Polyketides 0.334 Tyrosine alkaloids 0.251 Isoquinoline alkaloids 0.227 Organoheterocyclic compounds 0.965 Benzodioxoles 0.546 Benzodioxoles 0.546 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Amines; Aralkylamines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 575.276 696 11.601 731132652937034080 731117922377693978 8998 +1 C22H24O7 [M + H]+ C22H25O7+ Shikimates and Phenylpropanoids 0.987 Lignans 0.946 Dibenzocyclooctadienes lignans 0.420 Organoheterocyclic compounds 0.945 Benzodioxoles 0.970 Benzodioxoles 0.970 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Phenol ethers; Benzenoids; Aryl ketones; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 401.160 696 11.603 731132661275310478 731117922457385762 9000 +1 C21H24O6 [M + H]+ C21H25O6+ Shikimates and Phenylpropanoids 0.838 Lignans 0.914 Furanoid lignans 0.127 Organoheterocyclic compounds 0.917 Benzodioxoles 0.966 Benzodioxoles 0.966 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 373.165 696 11.603 731132725435579222 731117922419637022 8999 +1 C32H36N2O6 [M + H]+ C32H37N2O6+ Alkaloids 0.998 Lysine alkaloids 0.997 Piperidine alkaloids 0.999 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 545.266 696 11.603 731132724642855754 731117922499328806 9001 +1 C22H28O7 [M - H2O + H]+ C22H27O6+ Shikimates and Phenylpropanoids 0.998 Lignans 0.997 Furanoid lignans 0.699 Lignans, neolignans and related compounds 0.932 Furanoid lignans 0.888 Tetrahydrofuran lignans 0.684 7,7'-epoxylignans 0.858 7,7'-epoxylignans 0.858 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 387.181 696 11.606 731132830179933692 731117922537077546 9002 +1 C22H24O7 [M + Na]+ C22H24NaO7+ Shikimates and Phenylpropanoids 0.985 Flavonoids 0.929 Chalcones 0.927 Phenylpropanoids and polyketides 0.956 Linear 1,3-diarylpropanoids 0.890 Chalcones and dihydrochalcones 0.667 Chalcones and dihydrochalcones 0.667 Organic compounds; Styrenes; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Acryloyl compounds; Benzoyl derivatives; Organooxygen compounds; Cinnamic acids and derivatives; Carboxylic acid esters; Enones; Chalcones and dihydrochalcones; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Alpha,beta-unsaturated carbonyl compounds; Linear 1,3-diarylpropanoids; Aryl ketones; Alpha,beta-unsaturated ketones; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 423.142 696 11.607 731132664278432164 731117922574826286 9003 +1 C14H12O3 [M + H]+ C14H13O3+ Shikimates and Phenylpropanoids 0.849 Styrylpyrones 0.860 Kavalactones and derivatives 0.862 Organoheterocyclic compounds 0.995 Benzodioxoles 0.969 Benzodioxoles 0.969 Organic compounds; Organoheterocyclic compounds; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 229.086 696 11.607 731132668007168442 731117922612575026 9004 +1 C13H12O2 [M + H]+ C13H13O2+ Shikimates and Phenylpropanoids 0.668 Styrylpyrones 0.232 Kavalactones and derivatives 0.231 Organoheterocyclic compounds 0.989 Benzodioxoles 0.956 Benzodioxoles 0.956 Organic compounds; Organoheterocyclic compounds; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 201.091 697 11.609 731132672516045276 731117922650323766 9005 +2 C13H24N6O4 [M + Na]+ C13H24N6NaO4+ Amino acids and Peptides 0.883 Small peptides 0.925 Dipeptides 0.387 Organic acids and derivatives 0.821 Carboxylic acids and derivatives 0.686 Amino acids, peptides, and analogues 0.713 Amino acids and derivatives 0.709 Alpha amino acids and derivatives 0.604 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Guanidines; Azoles; Monoalkylamines; Carbonyl compounds; Amines; Primary amines; Organic 1,3-dipolar compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 351.176 697 11.613 731132677494684158 731117922688072506 9006 +1 C33H40N2O9 [M + H]+ C33H41N2O9+ Amino acids and Peptides 0.392 Macrolides 0.110 Cytochalasan alkaloids 0.064 Benzenoids 0.933 Phenol ethers 0.602 Anisoles 0.650 Anisoles 0.650 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 609.282 697 11.614 731132734231034804 731117922738404158 9007 +1 C39H46N2O6 [M + H]+ C39H47N2O6+ Alkaloids 0.983 Lysine alkaloids 0.975 Piperidine alkaloids 0.996 Organoheterocyclic compounds 1.000 Benzodioxoles 0.995 Benzodioxoles 0.995 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 639.343 697 11.614 731132839151550017 731117922776152898 9008 +1 C16H13NO3 [M + H]+ C16H14NO3+ Alkaloids 0.573 Lysine alkaloids 0.344 Piperidine alkaloids 0.263 Organoheterocyclic compounds 0.994 Benzodioxoles 0.991 Benzodioxoles 0.991 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Organic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Alpha,beta-unsaturated carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 268.097 697 11.616 731132681886120456 731117922864233290 9010 +1 C15H12O4 [M + H]+ C15H13O4+ Shikimates and Phenylpropanoids 0.902 Isoflavonoids 0.465 Pterocarpan 0.554 Organoheterocyclic compounds 0.865 Benzopyrans 0.646 1-benzopyrans 0.664 1-benzopyrans 0.664 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 257.081 697 11.617 731132687183526419 731117922939730770 9012 +1 C13H9O3 [M + H]+ C13H10O3+ Shikimates and Phenylpropanoids 0.599 Naphthalenes 0.319 Naphthoquinones 0.324 Benzenoids 0.986 Phenols 0.660 1-hydroxy-2-unsubstituted benzenoids 0.685 1-hydroxy-2-unsubstituted benzenoids 0.685 Organic compounds; Organoheterocyclic compounds; Phenols; Organooxygen compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 214.063 697 11.617 731132692367686230 731117922901982030 9011 +1 C20H23NO4 [M + Na]+ C20H23NNaO4+ Alkaloids 0.970 Tyrosine alkaloids 0.752 Isoquinoline alkaloids 0.468 Organoheterocyclic compounds 0.983 Piperidines 0.790 N-acylpiperidines 0.687 N-acylpiperidines 0.687 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 364.152 697 11.617 731132730435189665 731117923086531426 9016 +1 C31H34N2O3 [M + H]+ C31H35N2O3+ Alkaloids 0.928 Tryptophan alkaloids 0.423 Carbazole alkaloids 0.315 Organoheterocyclic compounds 0.987 Indoles and derivatives 0.484 Indoles 0.514 Indoles 0.514 Organic compounds; Organoheterocyclic compounds; Pyrroles; Organonitrogen compounds; Organooxygen compounds; Benzenoids; Indoles; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 483.265 697 11.617 731132694917823096 731117923124280166 9017 +1 C34H38N2O6 [M + Na]+ C34H38N2NaO6+ Alkaloids 0.896 Tyrosine alkaloids 0.975 Isoquinoline alkaloids 0.772 Benzenoids 0.952 Phenol ethers 0.561 Anisoles 0.533 Anisoles 0.533 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 593.263 697 11.618 731132742065994734 731117923166223210 9018 +1 C30H41NO4 [M + H]+ C30H42NO4+ Alkaloids 0.984 Tyrosine alkaloids 0.956 Isoquinoline alkaloids 0.683 Benzenoids 0.999 Phenols 0.943 Benzenediols 0.895 Catechols 0.933 Catechols 0.933 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Catechols; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzenediols; Dialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Secondary amines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 480.311 697 11.618 731132698294237849 731117923203971950 9019 +1 C20H23NO4 [M + H]+ C20H24NO4+ Alkaloids 0.993 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 342.171 697 11.618 731132701561600697 731117923241720690 9020 +1 C15H14O2 [M + H]+ C15H15O2+ Shikimates and Phenylpropanoids 0.926 Styrylpyrones 0.458 Kavalactones and derivatives 0.458 Organoheterocyclic compounds 0.988 Benzodioxoles 0.988 Benzodioxoles 0.988 Organic compounds; Organoheterocyclic compounds; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 227.107 697 11.619 731132705747516111 731117923279469430 9021 +1 C15H16O2 [M + H]+ C15H17O2+ Shikimates and Phenylpropanoids 0.625 Phenylpropanoids (C6-C3) 0.168 Cinnamic acids and derivatives 0.142 Organoheterocyclic compounds 0.991 Benzodioxoles 0.979 Benzodioxoles 0.979 Organic compounds; Organoheterocyclic compounds; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 229.123 697 11.619 731132710323501821 731117923321412474 9022 +1 C20H25NO3 [M + K]+ C20H25KNO3+ Alkaloids 0.474 Ornithine alkaloids 0.140 Piperidine alkaloids 0.142 Benzenoids 0.971 Phenol ethers 0.503 Phenol ethers 0.503 Organic compounds; Organoheterocyclic compounds; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 366.147 697 11.625 731132715746736917 731117923371744126 9023 +1 C21H31NO4 [M + Na]+ C21H31NNaO4+ Amino acids and Peptides 0.317 Small peptides 0.161 Tropane alkaloids 0.055 Benzenoids 0.802 Benzene and substituted derivatives 0.612 Benzene and substituted derivatives 0.612 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 384.215 698 11.625 731132700055845547 731117923451435910 9025 +1 C21H31NO4 [M + H]+ C21H32NO4+ Alkaloids 0.998 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 362.233 698 11.625 731132732733668268 731117923413687170 9024 +1 C15H19O2 [M + H]+ C15H20O2+ Terpenoids 0.982 Sesquiterpenoids 0.973 Humulane sesquiterpenoids 0.206 Lipids and lipid-like molecules 0.683 Prenol lipids 0.695 Sesquiterpenoids 0.623 Sesquiterpenoids 0.623 Organic compounds; Lipids and lipid-like molecules; Lactones; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Sesquiterpenoids; Carbonyl compounds; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 232.147 698 11.626 731132697384073859 731117923552099214 9027 +1 C30H40O4 [M + H]+ C30H41O4+ Terpenoids 0.991 Triterpenoids 0.478 Beyerane diterpenoids 0.078 Lipids and lipid-like molecules 0.949 Prenol lipids 0.801 Prenol lipids 0.801 Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 465.300 698 11.626 731132707110664923 731117923598236562 9028 +1 C15H20O2 [M + H]+ C15H21O2+ Terpenoids 0.996 Sesquiterpenoids 0.993 Eudesmane sesquiterpenoids 0.840 Lipids and lipid-like molecules 0.903 Prenol lipids 0.911 Terpene lactones 0.904 Sesquiterpene lactones 0.907 Eudesmanolides, secoeudesmanolides, and derivatives 0.720 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Gamma butyrolactones; Terpene lactones; Sesquiterpene lactones; Sesquiterpenoids; Naphthofurans; Eudesmanolides, secoeudesmanolides, and derivatives; Carbonyl compounds; Tetrahydrofurans; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 233.154 698 11.626 731132698680113829 731117923661151126 9029 +1 C15H20O2 [M - H2O + H]+ C15H19O+ Terpenoids 0.996 Sesquiterpenoids 0.993 Eudesmane sesquiterpenoids 0.840 Lipids and lipid-like molecules 0.897 Prenol lipids 0.896 Terpene lactones 0.897 Sesquiterpene lactones 0.903 Eudesmanolides, secoeudesmanolides, and derivatives 0.746 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Gamma butyrolactones; Terpene lactones; Sesquiterpene lactones; Sesquiterpenoids; Naphthofurans; Eudesmanolides, secoeudesmanolides, and derivatives; Carbonyl compounds; Tetrahydrofurans; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 215.143 698 11.627 731132700374612660 731117923711482778 9030 +1 C33H36N2O6 [M + H]+ C33H37N2O6+ Alkaloids 0.850 Lysine alkaloids 0.514 Piperidine alkaloids 0.783 Organoheterocyclic compounds 1.000 Benzodioxoles 0.996 Benzodioxoles 0.996 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 557.265 698 11.629 731132880142483414 731117923761814430 9031 +1 C15H20FN2O2 [M + Na]+ C15H20FN2NaO2+ Alkaloids 0.572 Tryptophan alkaloids 0.103 Carboline alkaloids 0.070 Benzenoids 0.893 Benzene and substituted derivatives 0.656 Halobenzenes 0.468 Fluorobenzenes 0.584 Fluorobenzenes 0.584 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Organofluorides; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 302.141 698 11.630 731132707861445351 731117923841506214 9033 +1 C14H20O [M + H]+ C14H21O+ Terpenoids 0.986 Sesquiterpenoids 0.805 Pinane monoterpenoids 0.106 Lipids and lipid-like molecules 0.687 Prenol lipids 0.797 Prenol lipids 0.797 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organooxygen compounds; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 205.159 698 11.630 731132716895976224 731117923799563170 9032 +1 C12H20NO7PSi [M + H]+ C12H21NO7PSi+ Amino acids and Peptides 0.463 Nicotinic acid alkaloids 0.119 Pyridine alkaloids 0.120 Organic acids and derivatives 0.962 Organic phosphoric acids and derivatives 0.808 Phosphate esters 0.799 Alkyl phosphates 0.682 Monoalkyl phosphates 0.509 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Organic phosphoric acids and derivatives; Phosphate esters; Carbonyl compounds; Alkyl phosphates; Monoalkyl phosphates; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 350.082 698 11.630 731132817232117113 731117923879254954 9034 +1 C10H19N2O3 [M + H]+ C10H20N2O3+ Amino acids and Peptides 0.854 Peptide alkaloids 0.395 Dipeptides 0.369 Organic acids and derivatives 0.890 Carboxylic acids and derivatives 0.839 Carboxylic acid derivatives 0.696 Carboxylic acid derivatives 0.696 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 216.147 698 11.630 731132754472746042 731117923917003694 9035 +1 C17H19NO3 [M + H]+ C17H20NO3+ Alkaloids 0.998 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Alkaloids and derivatives 0.515 Alkaloids and derivatives 0.515 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 286.144 698 11.631 731132710105398002 731117923958946738 9036 +1 C27H44O6 [M + H]+ C27H45O6+ Polyketides 0.262 Glycerolipids 0.099 Fatty alcohols 0.098 Phenylpropanoids and polyketides 0.589 Cinnamic acids and derivatives 0.575 Hydroxycinnamic acids and derivatives 0.578 Coumaric acids and derivatives 0.535 Coumaric acids and derivatives 0.535 Organic compounds; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alcohols and polyols; Phenols; Glycerolipids; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Fatty alcohol esters; Carbonyl compounds; Benzene and substituted derivatives; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 465.322 698 11.632 731132820612726181 731117923996695478 9037 +1 C19H19NO3 [M + H]+ C19H20NO3+ Alkaloids 0.994 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.983 Benzodioxoles 0.983 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 310.144 698 11.634 731132719420947237 731117924034444218 9038 +1 C19H27NO3 [M + H]+ C19H28NO3+ Alkaloids 0.977 Lysine alkaloids 0.989 Piperidine alkaloids 0.996 Organoheterocyclic compounds 0.998 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 318.207 698 11.638 731132720641489712 731117924076387262 9039 +1 C29H28O7 [M + H]+ C29H29O7+ Shikimates and Phenylpropanoids 0.996 Lignans 0.694 Chalcones 0.219 Benzenoids 0.999 Phenol ethers 0.704 Anisoles 0.612 Anisoles 0.612 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 489.191 698 11.639 731132850388090488 731117924114136002 9040 +1 C15H22O [M - H2O + H]+ C15H21+ Terpenoids 0.992 Sesquiterpenoids 0.915 Humulane sesquiterpenoids 0.238 Lipids and lipid-like molecules 0.758 Prenol lipids 0.781 Sesquiterpenoids 0.586 Sesquiterpenoids 0.586 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Carbonyl compounds; Cyclic ketones; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 201.164 698 11.641 731132721346132795 731117924156079046 9041 +1 C15H28N4O2 [M + Na]+ C15H28N4NaO2+ Alkaloids 0.887 Histidine alkaloids 0.129 Imidazole alkaloids 0.132 Organic oxygen compounds 0.999 Organooxygen compounds 0.991 Ethers 0.735 Alkyl aryl ethers 0.737 Alkyl aryl ethers 0.737 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organonitrogen compounds; Organooxygen compounds; Azoles; Amines; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 319.211 698 11.641 731132723342621503 731117924198022090 9042 +1 C34H38N2O6 [M + H]+ C34H39N2O6+ Alkaloids 0.990 Lysine alkaloids 0.992 Piperidine alkaloids 0.999 Organoheterocyclic compounds 1.000 Benzodioxoles 0.996 Benzodioxoles 0.996 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 571.281 698 11.641 731132759895981130 731117924235770830 9043 +1 C23H29NO2 [M + H]+ C23H30NO2+ Alkaloids 0.959 Anthranilic acid alkaloids 0.894 Quinoline alkaloids 0.796 Organoheterocyclic compounds 0.975 Quinolines and derivatives 0.565 Quinolones and derivatives 0.651 Hydroquinolones 0.507 Hydroquinolones 0.507 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Aromatic monoterpenoids; Quinolones and derivatives; Pyridines and derivatives; Prenol lipids; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Quinolines and derivatives; Monoterpenoids; Hydroquinolones; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 352.228 699 11.642 731132759078091839 731117924277713874 9044 +1 C27H29NO6 [M + H]+ C27H30NO6+ Alkaloids 0.838 Tyrosine alkaloids 0.416 Isoquinoline alkaloids 0.222 Organoheterocyclic compounds 0.991 Benzodioxoles 0.985 Benzodioxoles 0.985 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 464.207 699 11.645 731132812572245340 731117924315462614 9045 +1 C16H17NO3 [M + H]+ C16H18NO3+ Alkaloids 0.828 Lysine alkaloids 0.598 Piperidine alkaloids 0.650 Organoheterocyclic compounds 1.000 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 272.128 699 11.645 731132739318725590 731117924357405658 9046 +1 C41H46N2O8 [M + H]+ C41H47N2O8+ Shikimates and Phenylpropanoids 0.324 Tyrosine alkaloids 0.507 Isoquinoline alkaloids 0.101 Organic acids and derivatives 0.990 Carboxylic acids and derivatives 0.962 Amino acids, peptides, and analogues 0.774 Amino acids and derivatives 0.770 Amino acids and derivatives 0.770 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 695.333 699 11.648 731132766996937835 731117924432903138 9048 +1 C15H25NO [M + H]+ C15H26NO+ Fatty acids 0.618 Fatty amides 0.600 N-acyl amines 0.636 Organoheterocyclic compounds 0.763 Piperidines 0.604 N-acylpiperidines 0.551 N-acylpiperidines 0.551 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 236.201 699 11.648 731132813272694119 731117924395154398 9047 +1 C41H46N2O8 [M + Na]+ C41H46N2NaO8+ Alkaloids 0.913 Tyrosine alkaloids 0.968 Isoquinoline alkaloids 0.656 Benzenoids 0.995 Phenol ethers 0.903 Anisoles 0.794 Anisoles 0.794 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 717.315 699 11.648 731132819870334362 731117924470651878 9049 +1 C17H14O5 [M + H]+ C17H15O5+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.999 Flavones 0.998 Phenylpropanoids and polyketides 0.998 Flavonoids 0.999 O-methylated flavonoids 0.995 7-O-methylated flavonoids 0.611 7-O-methylated flavonoids 0.611 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Phenols; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavones; Benzene and substituted derivatives; Phenol ethers; Benzenoids; O-methylated flavonoids; 7-O-methylated flavonoids; 4'-O-methylated flavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 299.092 699 11.649 731132726026976097 731117924508400618 9050 +1 C16H21NO [M + H]+ C16H22NO+ Alkaloids 0.483 Lysine alkaloids 0.388 Cinnamic acid amides 0.353 Benzenoids 0.833 Benzene and substituted derivatives 0.526 Benzene and substituted derivatives 0.526 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 244.170 699 11.651 731132823812980167 731117924546149358 9051 +1 C11H14O4 [M + H]+ C11H15O4+ Shikimates and Phenylpropanoids 0.557 Phenylpropanoids (C6-C3) 0.448 Cinnamic acids and derivatives 0.241 Benzenoids 0.990 Phenols 0.586 Methoxyphenols 0.692 Methoxyphenols 0.692 Organic compounds; Ketones; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 211.097 699 11.655 731132746209967117 731117924583898098 9052 +1 C24H33NO4 [M + H]+ C24H34NO4+ Alkaloids 0.623 Lysine alkaloids 0.753 Piperidine alkaloids 0.881 Lipids and lipid-like molecules 0.612 Fatty Acyls 0.617 Fatty amides 0.612 N-acyl amines 0.562 N-acyl amines 0.562 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 400.249 699 11.655 731132836081319467 731117924659395574 9053 +1 C16H12O3 [M + H]+ C16H13O3+ Shikimates and Phenylpropanoids 0.980 Flavonoids 0.234 Chalcones 0.375 Organoheterocyclic compounds 0.994 Benzodioxoles 0.991 Benzodioxoles 0.991 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 253.086 700 11.659 731132765382130784 731117924705532922 9055 +1 C15H24N3O5 [M + H]+ C15H25N3O5+ Amino acids and Peptides 0.708 Small peptides 0.104 Cyclic peptides 0.129 Organic acids and derivatives 0.988 Carboxylic acids and derivatives 0.936 Carboxylic acid derivatives 0.888 Carboxylic acid amides 0.775 Secondary carboxylic acid amides 0.755 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 327.179 700 11.659 731132804879891734 731117924743281662 9056 +1 C20H23NO3 [M + H]+ C20H24NO3+ Alkaloids 0.141 Phenylpropanoids (C6-C3) 0.209 Piperidine alkaloids 0.240 Organoheterocyclic compounds 0.996 Benzodioxoles 0.992 Benzodioxoles 0.992 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 326.176 700 11.659 731132738668608447 731117924785224706 9057 +1 C22H24O5 [M + H]+ C22H25O5+ Shikimates and Phenylpropanoids 0.993 Lignans 0.371 Biaryl type diarylheptanoids 0.065 Benzenoids 0.997 Phenol ethers 0.958 Anisoles 0.965 Anisoles 0.965 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 369.170 700 11.659 731132762899102805 731117924822973446 9058 +1 C36H37NO12 [M + H]+ C36H38NO12+ Polyketides 0.332 Aromatic polyketides 0.210 Depsides and depsidones 0.202 Benzenoids 0.993 Benzene and substituted derivatives 0.918 Methoxybenzenes 0.828 Dimethoxybenzenes 0.579 Dimethoxybenzenes 0.579 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 676.240 700 11.659 731132803810344190 731117924860722186 9059 +1 C24H30O7 [M + K]+ C24H30KO7+ Shikimates and Phenylpropanoids 0.750 Lignans 0.910 Depsides and depsidones 0.220 Lignans, neolignans and related compounds 0.675 Lignans, neolignans and related compounds 0.675 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 469.163 700 11.662 731132821275426227 731117924936219666 9061 +1 C20H27NO3 [M + H]+ C20H28NO3+ Alkaloids 0.106 Fatty amides 0.138 Piperidine alkaloids 0.118 Lipids and lipid-like molecules 0.673 Fatty Acyls 0.683 Fatty amides 0.693 N-acyl amines 0.707 N-acyl amines 0.707 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 330.207 700 11.662 731132743517223927 731117925015911450 9063 +1 C25H37NO7 [M + H]+ C25H38NO7+ Alkaloids 0.813 Tyrosine alkaloids 0.751 Phenylethylamines 0.229 Benzenoids 0.854 Phenol ethers 0.824 Anisoles 0.817 Anisoles 0.817 Organic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 464.265 700 11.662 731132750978890777 731117924978162710 9062 +1 C29H30N2O5 [M + H]+ C29H31N2O5+ Shikimates and Phenylpropanoids 0.449 Coumarins 0.227 Isoquinoline alkaloids 0.276 Organoheterocyclic compounds 0.943 Benzopyrans 0.591 1-benzopyrans 0.653 1-benzopyrans 0.653 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 487.224 700 11.664 731132808675736885 731117925057854494 9064 +1 C24H30O7 [M + Na]+ C24H30NaO7+ Shikimates and Phenylpropanoids 0.991 Lignans 0.980 Furanoid lignans 0.442 Lignans, neolignans and related compounds 0.701 Lignans, neolignans and related compounds 0.701 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 453.189 700 11.664 731132859879800557 731117925095603234 9065 +1 C23H30O7 [M + Na]+ C23H30NaO7+ Shikimates and Phenylpropanoids 0.994 Lignans 0.991 Neolignans 0.974 Lignans, neolignans and related compounds 0.849 Lignans, neolignans and related compounds 0.849 Organic compounds; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Secondary alcohols; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Phenylpropanes; Aromatic alcohols; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 441.189 700 11.666 731132744620325890 731117925137546278 9066 +1 C21H23NO4 [M + H]+ C21H24NO4+ Alkaloids 0.710 Flavonoids 0.345 Chalcones 0.194 Organoheterocyclic compounds 0.995 Benzodioxoles 0.842 Benzodioxoles 0.842 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 354.170 700 11.666 731132854192324260 731117925179489322 9067 +1 C20H29O5 [M + Na]+ C20H29NaO5+ Shikimates and Phenylpropanoids 0.994 Lignans 0.996 Furanoid lignans 0.847 Lignans, neolignans and related compounds 0.861 Furanoid lignans 0.624 Tetrahydrofuran lignans 0.417 7,7'-epoxylignans 0.547 7,7'-epoxylignans 0.547 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 7,7'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 372.190 700 11.666 731132883376291858 731117925217238062 9068 +1 C36H38N2O6 [M + H]+ C36H39N2O6+ Alkaloids 0.626 Tyrosine alkaloids 0.126 Piperidine alkaloids 0.155 Organic acids and derivatives 0.978 Carboxylic acids and derivatives 0.938 Amino acids, peptides, and analogues 0.633 Amino acids and derivatives 0.634 Amino acids and derivatives 0.634 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 595.281 700 11.666 731132888547868745 731117925267569714 9069 +1 C24H30O7 [M + H3N + H]+ C24H34NO7+ Shikimates and Phenylpropanoids 0.995 Lignans 0.987 Furanoid lignans 0.529 Lignans, neolignans and related compounds 0.758 Furanoid lignans 0.603 Furanoid lignans 0.603 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 448.234 700 11.667 731132879374925737 731117925309512758 9070 +1 C22H26O5 [M + H]+ C22H27O5+ Shikimates and Phenylpropanoids 0.998 Lignans 0.975 Furanoid lignans 0.772 Lignans, neolignans and related compounds 0.530 Lignans, neolignans and related compounds 0.530 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Acetals; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 371.186 700 11.667 731132778095066242 731117925351455802 9071 +1 C19H21O5 [M + H]+ C19H22O5+ Shikimates and Phenylpropanoids 0.971 Diarylheptanoids 0.370 Cinnamoyl phenols 0.144 Benzenoids 1.000 Benzene and substituted derivatives 0.907 Methoxybenzenes 0.947 Dimethoxybenzenes 0.939 Dimethoxybenzenes 0.939 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 330.147 700 11.668 731132914363810176 731117925389204542 9072 +1 C21H23NO4 [M + Na]+ C21H23NNaO4+ Alkaloids 0.940 Tyrosine alkaloids 0.949 Isoquinoline alkaloids 0.431 Benzenoids 0.997 Phenol ethers 0.715 Anisoles 0.600 Anisoles 0.600 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 376.153 700 11.669 731132780053806226 731117925468896326 9074 +1 C41H46N2O7 [M + H]+ C41H47N2O7+ Shikimates and Phenylpropanoids 0.421 Tyrosine alkaloids 0.619 Isoquinoline alkaloids 0.136 Benzenoids 0.998 Phenol ethers 0.742 Anisoles 0.708 Anisoles 0.708 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 679.339 700 11.669 731132801671249138 731117925544393806 9076 +1 C40H46N2O6 [M + H]+ C40H47N2O6+ Alkaloids 0.929 Lysine alkaloids 0.319 Piperidine alkaloids 0.591 Organic acids and derivatives 0.919 Carboxylic acids and derivatives 0.855 Amino acids, peptides, and analogues 0.545 Amino acids and derivatives 0.544 Amino acids and derivatives 0.544 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alcohols and polyols; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 651.344 700 11.669 731132861695934234 731117925506645066 9075 +1 C21H22NO4 [M + H]+ C21H23NO4+ Shikimates and Phenylpropanoids 0.559 Flavonoids 0.726 Chalcones 0.448 Benzenoids 1.000 Phenol ethers 0.960 Anisoles 0.939 Anisoles 0.939 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Aryl ketones; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 353.163 700 11.669 731133241490164100 731117925431147586 9073 +1 C18H31NO2 [M + H]+ C18H32NO2+ Alkaloids 0.970 Pseudoalkaloids (transamidation) 0.948 Phenylalanine-derived alkaloids 0.880 Benzenoids 0.992 Benzene and substituted derivatives 0.988 Phenethylamines 0.514 Phenethylamines 0.514 Organic compounds; Alcohols and polyols; Phenols; Phenethylamines; Organonitrogen compounds; Organooxygen compounds; Secondary alcohols; 1,2-aminoalcohols; Dialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Secondary amines; Alkanolamines; Aralkylamines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 294.243 700 11.671 731132781500841128 731117925586336850 9077 +1 C26H37NO7 [M + H]+ C26H38NO7+ Alkaloids 0.492 Tyrosine alkaloids 0.665 Isoquinoline alkaloids 0.300 Benzenoids 0.974 Phenol ethers 0.942 Anisoles 0.929 Anisoles 0.929 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Dialkyl ethers; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 476.265 700 11.671 731132793832094929 731117925624085590 9078 +1 C24H40N8O10 [M + H]+ C24H41N8O10+ Carbohydrates 0.789 Oligopeptides 0.323 Aminoglycosides 0.293 Organic acids and derivatives 0.952 Carboxylic acids and derivatives 0.802 Amino acids, peptides, and analogues 0.609 Amino acids and derivatives 0.600 Amino acids and derivatives 0.600 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Amino acids, peptides, and analogues; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monosaccharides; Acetals; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Glycosyl compounds; Benzenoids; Amines; Primary amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 601.292 701 11.677 731132858969636567 731117925666028634 9079 +1 C17H25N3O4 [M + Na]+ C17H25N3NaO4+ Alkaloids 0.642 Pseudoalkaloids (transamidation) 0.100 Imidazole alkaloids 0.043 Benzenoids 0.944 Benzene and substituted derivatives 0.853 Methoxybenzenes 0.792 Dimethoxybenzenes 0.601 Dimethoxybenzenes 0.601 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 358.173 701 11.679 731132826010795495 731117925703777374 9080 +1 C37H47N3O7 [M + H]+ C37H48N3O7+ Amino acids and Peptides 0.661 Linear polyketides 0.049 Isoquinoline alkaloids 0.020 Organic acids and derivatives 0.985 Carboxylic acids and derivatives 0.958 Amino acids, peptides, and analogues 0.688 Amino acids and derivatives 0.678 Amino acids and derivatives 0.678 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 646.350 701 11.679 731132914426724746 731117925741526114 9081 +1 C26H39NO4 [M + H]+ C26H40NO4+ Polyketides 0.377 Diterpenoids 0.153 Open-chain polyketides 0.044 Organic acids and derivatives 0.866 Carboxylic acids and derivatives 0.741 Amino acids, peptides, and analogues 0.526 Amino acids and derivatives 0.526 Amino acids and derivatives 0.526 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 430.296 701 11.681 731132827256503793 731117925779274854 9082 +1 C34H40N2O6 [M + H]+ C34H41N2O6+ Alkaloids 0.970 Lysine alkaloids 0.398 Piperidine alkaloids 0.230 Organic acids and derivatives 0.864 Carboxylic acids and derivatives 0.837 Amino acids, peptides, and analogues 0.675 Amino acids and derivatives 0.674 Amino acids and derivatives 0.674 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Styrenes; Alcohols and polyols; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 573.296 701 11.685 731132894562500732 731117925858966638 9084 +1 C13H14O3 [M + H]+ C13H15O3+ Shikimates and Phenylpropanoids 0.625 Phenylpropanoids (C6-C3) 0.231 Cinnamic acids and derivatives 0.258 Benzenoids 0.986 Phenol ethers 0.550 Anisoles 0.523 Anisoles 0.523 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 219.102 701 11.688 731132788266253499 731117925934464118 9086 +4 C38H58O11 [M + K]+ C38H58KO11+ Polyketides 0.599 Flavonoids 0.256 Flavan-3-ols 0.114 Benzenoids 0.969 Benzene and substituted derivatives 0.884 Benzoic acids and derivatives 0.647 Methoxybenzoic acids and derivatives 0.525 Methoxybenzoic acids and derivatives 0.525 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Benzoic acids and derivatives; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Benzoic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Methoxybenzoic acids and derivatives; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 729.364 701 11.688 731132804208803083 731117925972212858 9087 +1 C23H30O6 [M + H]+ C23H31O6+ Shikimates and Phenylpropanoids 0.997 Lignans 0.995 Furanoid lignans 0.897 Lignans, neolignans and related compounds 0.780 Furanoid lignans 0.858 Tetrahydrofuran lignans 0.584 7,7'-epoxylignans 0.637 7,7'-epoxylignans 0.637 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 403.212 701 11.688 731132809850142022 731117926014155902 9088 +2 C25H31N5O4 [M + Na]+ C25H31N5NaO4+ Alkaloids 0.716 Anthranilic acid alkaloids 0.053 Quinazoline alkaloids 0.035 Benzenoids 0.980 Phenol ethers 0.589 Phenol ethers 0.589 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 488.227 701 11.689 731132874622779251 731117926051904642 9089 +1 C19H23NO3 [M + H]+ C19H24NO3+ Alkaloids 0.999 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 314.176 701 11.690 731132835288595988 731117926089653382 9090 +1 C22H24O7 [M + Na]+ C22H24NaO7+ Shikimates and Phenylpropanoids 0.931 Lignans 0.410 Chalcones 0.315 Phenylpropanoids and polyketides 0.847 Cinnamic acids and derivatives 0.656 Cinnamic acids and derivatives 0.656 Organic compounds; Styrenes; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl ketones; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 423.142 702 11.692 731132825280986587 731117926165150858 9091 +4 C41H69NO11 [M + K]+ C41H69KNO11+ Polyketides 0.813 Macrolides 0.977 Polyene macrolides 0.312 Phenylpropanoids and polyketides 0.405 Macrolides and analogues 0.593 Macrolides and analogues 0.593 Organic compounds; Organoheterocyclic compounds; Lactones; Alcohols and polyols; Macrolides and analogues; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Dialkyl ethers; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 790.453 702 11.694 731132818226167186 731117926202899598 9093 +1 C45H55N5O6 [M + H]+ C45H56N5O6+ Alkaloids 0.747 Lignans 0.785 Isoquinoline alkaloids 0.217 Lignans, neolignans and related compounds 0.359 Dibenzylbutane lignans 0.583 Dibenzylbutane lignans 0.583 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Dialkyl ethers; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Phenylpropanes; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 762.422 702 11.694 731132844465733196 731117926282591382 9095 +1 C14H18O3 [M + H]+ C14H19O3+ Shikimates and Phenylpropanoids 0.849 Styrylpyrones 0.140 Kavalactones and derivatives 0.141 Benzenoids 0.986 Benzene and substituted derivatives 0.527 Methoxybenzenes 0.634 Dimethoxybenzenes 0.618 Dimethoxybenzenes 0.618 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 235.133 702 11.694 731132882625511404 731117926244842642 9094 +1 C17H27N2O6 [M + H]+ C17H28N2O6+ Alkaloids 0.863 Pseudoalkaloids (transamidation) 0.438 Phenylethylamines 0.229 Benzenoids 0.925 Benzene and substituted derivatives 0.852 Methoxybenzenes 0.907 Dimethoxybenzenes 0.839 Dimethoxybenzenes 0.839 Organic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 356.194 702 11.695 731132879559475134 731117926324534426 9096 +1 C22H28O5 [M + H3N + H]+ C22H32NO5+ Shikimates and Phenylpropanoids 0.995 Lignans 0.988 Furanoid lignans 0.860 Lignans, neolignans and related compounds 0.749 Furanoid lignans 0.832 Tetrahydrofuran lignans 0.569 7,7'-epoxylignans 0.592 7,7'-epoxylignans 0.592 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 390.228 702 11.696 731132914640634262 731117926366477470 9097 +1 C11H12O4 [M + H]+ C11H13O4+ Polyketides 0.533 Phenylpropanoids (C6-C3) 0.220 Cinnamic acids and derivatives 0.112 Benzenoids 0.864 Phenol ethers 0.769 Anisoles 0.765 Anisoles 0.765 Organic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 209.081 702 11.696 731132833061420551 731117926404226210 9098 +1 C22H24O7 [M + H]+ C22H25O7+ Shikimates and Phenylpropanoids 0.988 Lignans 0.967 Dibenzocyclooctadienes lignans 0.240 Organoheterocyclic compounds 0.941 Benzodioxoles 0.963 Benzodioxoles 0.963 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 401.160 702 11.696 731132847770844770 731117926446169254 9099 +1 C27H26N2O3 [M + H]+ C27H27N2O3+ Shikimates and Phenylpropanoids 0.671 Flavonoids 0.279 Chalcones 0.248 Phenylpropanoids and polyketides 0.924 Cinnamic acids and derivatives 0.857 Cinnamic acids and derivatives 0.857 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 427.203 702 11.696 731132895711740039 731117926567804082 9102 +1 C28H30N2O4 [M + H]+ C28H31N2O4+ Alkaloids 0.296 Flavonoids 0.138 Isoquinoline alkaloids 0.047 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.724 Alkyl aryl ethers 0.609 Alkyl aryl ethers 0.609 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 459.229 702 11.696 731132907254464809 731117926605552822 9103 +1 C20H25NO3 [M + H]+ C20H26NO3+ Alkaloids 0.854 Lysine alkaloids 0.966 Piperidine alkaloids 0.985 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 328.191 702 11.696 731132922521731510 731117926525861038 9101 +1 C22H41NO3 [M + H]+ C22H42NO3+ Fatty acids 1.000 Fatty amides 0.941 N-acyl ethanolamines (endocannabinoids) 0.854 Lipids and lipid-like molecules 0.922 Fatty Acyls 0.928 Fatty amides 0.883 N-acyl amines 0.889 N-acyl amines 0.889 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 368.316 702 11.696 731132821401255355 731117926647495866 9104 +1 C16H35N [M + H]+ C16H36N+ Alkaloids 0.808 Ornithine alkaloids 0.170 Polyamines 0.373 Organic nitrogen compounds 1.000 Organonitrogen compounds 1.000 Amines 0.985 Primary amines 0.802 Monoalkylamines 0.761 Organic compounds; Organonitrogen compounds; Monoalkylamines; Amines; Primary amines; Hydrocarbon derivatives; Organopnictogen compounds; Organic nitrogen compounds; Chemical entities 242.285 702 11.696 731132833174666770 731117926689438910 9105 +1 C21H24O6 [M + H]+ C21H25O6+ Shikimates and Phenylpropanoids 0.993 Lignans 0.965 Furanoid lignans 0.760 Organoheterocyclic compounds 0.985 Benzodioxoles 0.969 Benzodioxoles 0.969 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Acetals; Carbonyl compounds; Phenol ethers; Benzenoids; Cyclic ketones; Vinylogous esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 373.165 702 11.697 731132860685106936 731117926727187650 9106 +1 C22H28O5 [M - H2O + H]+ C22H27O4+ Shikimates and Phenylpropanoids 0.994 Lignans 0.986 Furanoid lignans 0.815 Lignans, neolignans and related compounds 0.756 Furanoid lignans 0.781 Furanoid lignans 0.781 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 355.191 702 11.697 731132862434131750 731117926769130694 9107 +1 C21H23NO3 [M + H]+ C21H24NO3+ Alkaloids 0.997 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 338.176 702 11.701 731132877651066781 731117926886571218 9110 +1 C24H32O5 [M + H3N + H]+ C24H36NO5+ Shikimates and Phenylpropanoids 0.993 Lignans 0.987 Furanoid lignans 0.840 Lignans, neolignans and related compounds 0.753 Furanoid lignans 0.795 Tetrahydrofuran lignans 0.557 7,7'-epoxylignans 0.596 7,7'-epoxylignans 0.596 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 7,7'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 418.260 702 11.701 731132896055672978 731117926848822478 9109 +1 C14H25NO [M + H]+ C14H26NO+ Fatty acids 0.920 Fatty amides 0.921 Primary amides 0.580 Organoheterocyclic compounds 0.745 Pyrrolidines 0.595 Pyrrolidines 0.595 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 224.201 702 11.702 731132821543861701 731117926928514262 9111 +1 C36H42N2O6 [M + H]+ C36H43N2O6+ Alkaloids 0.951 Lysine alkaloids 0.367 Piperidine alkaloids 0.260 Organic acids and derivatives 0.975 Carboxylic acids and derivatives 0.953 Amino acids, peptides, and analogues 0.792 Amino acids and derivatives 0.792 Amino acids and derivatives 0.792 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; N-acylpyrrolidines; N-alkylpyrrolidines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 599.312 702 11.702 731132885335031836 731117926970457306 9112 +1 C22H28O5 [M + H]+ C22H29O5+ Shikimates and Phenylpropanoids 0.995 Lignans 0.988 Furanoid lignans 0.862 Lignans, neolignans and related compounds 0.736 Furanoid lignans 0.820 Tetrahydrofuran lignans 0.570 7,7'-epoxylignans 0.593 7,7'-epoxylignans 0.593 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 373.201 702 11.702 731132897683062943 731117927045954786 9114 +1 C14H16O2 [M + H]+ C14H17O2+ Shikimates and Phenylpropanoids 0.235 Naphthalenes 0.311 Naphthalenes and derivatives 0.145 Benzenoids 0.999 Naphthalenes 0.643 Naphthalenes 0.643 Organic compounds; Naphthalenes; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 217.123 702 11.703 731132855509335727 731117927083703526 9115 +1 C32H38N2O4 [M + H]+ C32H39N2O4+ Alkaloids 0.634 Ornithine alkaloids 0.129 Isoquinoline alkaloids 0.040 Organic acids and derivatives 0.961 Carboxylic acids and derivatives 0.929 Amino acids, peptides, and analogues 0.677 Amino acids and derivatives 0.678 Amino acids and derivatives 0.678 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Benzopyrans; Alkyl aryl ethers; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; N-acylpyrrolidines; 1-benzopyrans; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 515.291 702 11.703 731132879932768202 731117927125646570 9116 +1 C32H36N2O6 [M + Na]+ C32H36N2NaO6+ Alkaloids 0.595 Tyrosine alkaloids 0.319 Isoquinoline alkaloids 0.065 Organic acids and derivatives 0.961 Carboxylic acids and derivatives 0.935 Amino acids, peptides, and analogues 0.552 Amino acids and derivatives 0.554 Amino acids and derivatives 0.554 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 567.248 702 11.705 731132859506507490 731117927205338354 9118 +1 C32H36N2O6 [M + H]+ C32H37N2O6+ Alkaloids 0.438 Lysine alkaloids 0.140 Piperidine alkaloids 0.240 Organoheterocyclic compounds 0.994 Benzodioxoles 0.984 Benzodioxoles 0.984 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 545.265 702 11.707 731132853231828633 731117927247281398 9119 +1 C34H36N2O6 [M + H]+ C34H37N2O6+ Alkaloids 0.355 Tyrosine alkaloids 0.041 Isoquinoline alkaloids 0.052 Organic acids and derivatives 0.981 Carboxylic acids and derivatives 0.952 Amino acids, peptides, and analogues 0.522 Amino acids and derivatives 0.524 Amino acids and derivatives 0.524 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 569.266 702 11.707 731133023629624280 731117927285030138 9120 +1 C14H16O3 [M + H]+ C14H17O3+ Shikimates and Phenylpropanoids 0.778 Phenylpropanoids (C6-C3) 0.481 Cinnamic acids and derivatives 0.289 Benzenoids 0.998 Phenol ethers 0.969 Anisoles 0.970 Anisoles 0.970 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 233.118 702 11.708 731132835456368159 731117927322778878 9121 +1 C22H40N4O6 [M + Na]+ C22H40N4NaO6+ Alkaloids 0.414 Phloroglucinols 0.157 Acyl phloroglucinols 0.060 Benzenoids 0.586 Phenol ethers 0.893 Anisoles 0.848 Anisoles 0.848 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 479.284 703 11.709 731132861549133582 731117927402470662 9123 +1 C18H23NO [M + H]+ C18H24NO+ Alkaloids 0.907 Lysine alkaloids 0.881 Piperidine alkaloids 0.877 Organoheterocyclic compounds 0.988 Piperidines 0.976 N-acylpiperidines 0.965 N-acylpiperidines 0.965 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 270.186 703 11.712 731132838585318966 731117927444413706 9124 +6 C21H30N4O10S [M + H]+ C21H31N4O10S+ Amino acids and Peptides 0.788 Oligopeptides 0.325 Cyclamides 0.133 Benzenoids 0.913 Benzene and substituted derivatives 0.760 Benzenesulfonyl compounds 0.516 Benzenesulfonyl compounds 0.516 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organosulfonic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Sulfonyls; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Benzenesulfonyl compounds; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 531.176 703 11.713 731132844713197149 731117927482162446 9125 +1 C15H28N6O5 [M + H]+ C15H29N6O5+ Carbohydrates 0.648 Aminosugars and aminoglycosides 0.348 Aminoglycosides 0.373 Organic oxygen compounds 1.000 Organooxygen compounds 0.996 Ethers 0.368 Acetals 0.523 Acetals 0.523 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Acetals; Carbonyl compounds; Amines; Primary amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 373.221 703 11.714 731132852309081742 731117927519911186 9126 +1 C22H29NO4 [M + H]+ C22H30NO4+ Alkaloids 0.551 Lysine alkaloids 0.838 Piperidine alkaloids 0.877 Organoheterocyclic compounds 0.996 Benzodioxoles 0.987 Benzodioxoles 0.987 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 372.218 703 11.714 731132858646675148 731117927595408666 9128 +1 C23H28O6 [M + H]+ C23H29O6+ Shikimates and Phenylpropanoids 0.997 Lignans 0.996 Furanoid lignans 0.815 Lignans, neolignans and related compounds 0.741 Furanoid lignans 0.563 Tetrahydrofuran lignans 0.509 Tetrahydrofuran lignans 0.509 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 401.196 703 11.714 731132921083085227 731117927679294750 9129 +1 C29H39N5O5 [M + Na]+ C29H39N5NaO5+ Alkaloids 0.536 Lysine alkaloids 0.229 Piperidine alkaloids 0.151 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.990 Amino acids, peptides, and analogues 0.907 Amino acids and derivatives 0.904 Alpha amino acid amides 0.525 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 560.284 703 11.715 731132871741292391 731117927717043490 9131 +1 C22H24NO2 [M + Na]+ C22H24NNaO2+ Alkaloids 0.879 Tyrosine alkaloids 0.414 Isoquinoline alkaloids 0.304 Benzenoids 0.997 Benzene and substituted derivatives 0.841 Methoxybenzenes 0.735 Dimethoxybenzenes 0.596 Dimethoxybenzenes 0.596 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 357.170 703 11.715 731132865999290181 731117927792540966 9132 +1 C22H26N8O6S [M - H2O + Na]+ C22H24N8NaO5S+ Amino acids and Peptides 0.895 Oligopeptides 0.792 Cyclamides 0.950 Organic acids and derivatives 0.983 Carboxylic acids and derivatives 0.903 Amino acids, peptides, and analogues 0.579 Amino acids and derivatives 0.575 Amino acids and derivatives 0.575 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Amino acids, peptides, and analogues; Thiazoles; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Thioethers; Diazines; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Sulfenyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 535.148 703 11.716 731132885435695144 731117927834484010 9134 +1 C12H15O3 [M + H]+ C12H16O3+ Shikimates and Phenylpropanoids 0.896 Phenylpropanoids (C6-C3) 0.988 Cinnamic acids and derivatives 0.982 Benzenoids 0.992 Phenols 0.401 Methoxyphenols 0.524 Methoxyphenols 0.524 Organic compounds; Alkyl aryl ethers; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 208.110 703 11.716 731132867265970011 731117927876427054 9135 +1 C11H14O4 [M + H]+ C11H15O4+ Polyketides 0.389 Phenylpropanoids (C6-C3) 0.585 Cinnamic acids and derivatives 0.211 Benzenoids 0.995 Phenols 0.823 Methoxyphenols 0.914 Methoxyphenols 0.914 Organic compounds; Ketones; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 211.097 703 11.720 731132882826838011 731117927918370098 9136 +1 C24H30O7 [M + H]+ C24H31O7+ Shikimates and Phenylpropanoids 0.636 Lignans 0.163 Dibenzylbutane lignans 0.034 Benzenoids 1.000 Benzene and substituted derivatives 0.998 Benzoic acids and derivatives 0.966 Hydroxybenzoic acid derivatives 0.927 Gallic acid and derivatives 0.991 Organic compounds; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hydroxybenzoic acid derivatives; Gallic acid and derivatives; Benzoic acid esters; Benzene and substituted derivatives; Phenol ethers; Methoxybenzoic acids and derivatives; P-methoxybenzoic acids and derivatives; M-methoxybenzoic acids and derivatives; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 431.207 703 11.721 731132902842056946 731117928002256186 9138 +1 C33H38N2O6 [M + H]+ C33H39N2O6+ Alkaloids 0.913 Lysine alkaloids 0.558 Piperidine alkaloids 0.705 Organic acids and derivatives 0.971 Carboxylic acids and derivatives 0.939 Amino acids, peptides, and analogues 0.511 Amino acids and derivatives 0.511 Amino acids and derivatives 0.511 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 559.280 703 11.721 731132934978814484 731117928115502398 9139 +1 C27H31NO6 [M + H]+ C27H32NO6+ Alkaloids 0.559 Lysine alkaloids 0.887 Piperidine alkaloids 0.948 Organoheterocyclic compounds 0.998 Benzodioxoles 0.991 Benzodioxoles 0.991 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 466.223 703 11.722 731132874916380540 731117928153251138 9142 +1 C18H16O4 [M + Na]+ C18H16NaO4+ Shikimates and Phenylpropanoids 0.948 Flavonoids 0.492 Simple coumarins 0.112 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.656 Alkyl aryl ethers 0.608 Alkyl aryl ethers 0.608 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 319.095 703 11.722 731132888933744726 731117928199388486 9143 +1 C13H24N2O4S [M + H]+ C13H25N2O4S+ Amino acids and Peptides 0.490 Small peptides 0.129 Menthane monoterpenoids 0.206 Organic acids and derivatives 0.978 Organic sulfonic acids and derivatives 0.642 Organosulfonic acids and derivatives 0.641 Organosulfonic acids and derivatives 0.641 Organic compounds; Organosulfur compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organosulfonic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Sulfonyls; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 305.152 703 11.723 731132912719642985 731117928237137226 9144 +1 C18H16O4 [M + H]+ C18H17O4+ Shikimates and Phenylpropanoids 0.998 Coumarins 0.990 Simple coumarins 0.898 Phenylpropanoids and polyketides 0.985 Coumarins and derivatives 0.969 Hydroxycoumarins 0.520 Hydroxycoumarins 0.520 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Benzopyrans; Alkyl aryl ethers; Phenols; Coumarins and derivatives; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Pyranones and derivatives; Benzenoids; Hydroxycoumarins; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 297.113 703 11.723 731132923981349311 731117928321023310 9145 +1 C37H40N2O6 [M + H]+ C37H41N2O6+ Alkaloids 0.973 Lysine alkaloids 0.410 Piperidine alkaloids 0.732 Organoheterocyclic compounds 0.999 Benzodioxoles 0.963 Benzodioxoles 0.963 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 609.297 703 11.724 731132883250462726 731117928362966354 9147 +1 C12H13O3 [M + H]+ C12H14O3+ Shikimates and Phenylpropanoids 0.750 Phenylpropanoids (C6-C3) 0.799 Cinnamic acids and derivatives 0.727 Benzenoids 0.995 Phenol ethers 0.964 Anisoles 0.968 Anisoles 0.968 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Monocarboxylic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 206.094 703 11.724 731132862820007729 731117928400715094 9148 +1 C28H31N3O8 [M + K]+ C28H31KN3O8+ Alkaloids 0.617 Anthranilic acid alkaloids 0.169 Pyridine alkaloids 0.070 Benzenoids 0.945 Phenol ethers 0.798 Anisoles 0.780 Anisoles 0.780 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 576.174 703 11.724 731133600392566081 731117928442658138 9149 +1 C26H32Cl2O6 [M + Na]+ C26H32Cl2NaO6+ Polyketides 0.806 Aromatic polyketides 0.350 Depsides and depsidones 0.109 Benzenoids 0.996 Benzene and substituted derivatives 0.940 Halobenzenes 0.792 Chlorobenzenes 0.831 Dichlorobenzenes 0.850 Organic compounds; Halobenzenes; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organooxygen compounds; Aryl chlorides; Carboxylic acid derivatives; Chlorobenzenes; Monocarboxylic acids and derivatives; Carboxylic acid esters; Organochlorides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dichlorobenzenes; Aryl halides; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 533.147 703 11.725 731133167003518679 731117928518155614 9150 +2 C18H31N3O8 [M + H]+ C18H32N3O8+ Alkaloids 0.614 Aminosugars and aminoglycosides 0.136 Menthane monoterpenoids 0.101 Benzenoids 0.955 Phenol ethers 0.967 Anisoles 0.954 Anisoles 0.954 Organic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Organic nitro compounds; Organic oxoazanium compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Propargyl-type 1,3-dipolar organic compounds; Organic oxides; Methoxybenzenes; C-nitro compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Nitroaromatic compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 418.221 703 11.725 731132877479100307 731117928560098658 9152 +1 C22H31NO4 [M + Na]+ C22H31NNaO4+ Alkaloids 0.806 Lysine alkaloids 0.968 Piperidine alkaloids 0.990 Organoheterocyclic compounds 0.999 Benzodioxoles 0.993 Benzodioxoles 0.993 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 396.215 703 11.725 731132927940772329 731117928597847398 9153 +2 C32H42N6O9 [M + Na]+ C32H42N6NaO9+ Carbohydrates 0.251 Nucleosides 0.207 Purine nucleosides 0.073 Organoheterocyclic compounds 0.954 Pteridines and derivatives 0.308 Alloxazines and isoalloxazines 0.610 Alloxazines and isoalloxazines 0.610 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Alloxazines and isoalloxazines; Carboxylic acid amides; Carboxylic acid derivatives; Diazines; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Vinylogous amides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 677.290 703 11.725 731133131796530722 731117928639790442 9154 +1 C20H20O4 [M + H]+ C20H21O4+ Shikimates and Phenylpropanoids 1.000 Lignans 0.600 Neolignans 0.147 Lignans, neolignans and related compounds 0.712 Lignans, neolignans and related compounds 0.712 Organic compounds; Organoheterocyclic compounds; Furans; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Benzofurans; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Phenylbenzofurans; 2-phenylbenzofurans; 2-arylbenzofuran flavonoids; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 325.144 703 11.725 731132893220323436 731117928690122094 9155 +1 C22H31NO4 [M + H]+ C22H32NO4+ Alkaloids 0.605 Lysine alkaloids 0.890 Piperidine alkaloids 0.934 Organoheterocyclic compounds 0.999 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 374.233 704 11.726 731132910748320052 731117928774008182 9157 +1 C19H29N7O5 [M + H]+ C19H30N7O5+ Alkaloids 0.368 Pseudoalkaloids (transamidation) 0.099 Imidazole alkaloids 0.065 Benzenoids 0.815 Phenol ethers 0.963 Anisoles 0.932 Anisoles 0.932 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Primary amines; Imidolactams; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 436.231 704 11.726 731132941198967346 731117928727870834 9156 +2 C11H21N3O3 [M + Na]+ C11H21N3NaO3+ Alkaloids 0.531 Histidine alkaloids 0.252 Imidazole alkaloids 0.253 Organoheterocyclic compounds 0.893 Heteroaromatic compounds 0.717 Heteroaromatic compounds 0.717 Organic compounds; Organoheterocyclic compounds; Organonitrogen compounds; Organooxygen compounds; Amines; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 266.147 704 11.726 731132881065230306 731117928853699962 9158 +1 C12H14O3 [M + H]+ C12H15O3+ Shikimates and Phenylpropanoids 0.784 Phenylpropanoids (C6-C3) 0.802 Cinnamic acids and derivatives 0.731 Benzenoids 0.976 Phenol ethers 0.926 Anisoles 0.914 Anisoles 0.914 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 207.102 704 11.726 731132943656829501 731117928925003134 9160 +1 C20H27ClO7 [M + K]+ C20H27ClKO7+ Polyketides 0.994 Chromanes 0.995 Azaphilones 0.996 Organoheterocyclic compounds 0.981 Azaphilones 0.822 Azaphilones 0.822 Organic compounds; Organoheterocyclic compounds; Ketones; Ethers; Organic acids and derivatives; Organohalogen compounds; Organooxygen compounds; Organochlorides; Carbonyl compounds; Vinyl chlorides; Vinyl halides; Azaphilones; Cyclic ketones; Vinylogous esters; Haloalkenes; Chloroalkenes; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Alpha-haloketones; Alpha-chloroketones; Chemical entities 453.109 704 11.726 731132902024167634 731117929004694918 9163 +3 C20H23N5O5 [M + CH2O2 + H]+ C21H26N5O7+ Alkaloids 0.420 Pseudoalkaloids (transamidation) 0.176 Purine alkaloids 0.244 Benzenoids 0.940 Phenol ethers 0.552 Phenol ethers 0.552 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Organic nitro compounds; Organic oxoazanium compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Propargyl-type 1,3-dipolar organic compounds; Organic oxides; C-nitro compounds; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Nitroaromatic compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 460.182 704 11.726 731132938929848865 731117928966946178 9162 +1 C14H20O3 [M + H]+ C14H21O3+ Shikimates and Phenylpropanoids 0.459 Phenylpropanoids (C6-C3) 0.937 Cinnamic acids and derivatives 0.646 Benzenoids 0.999 Phenols 0.508 Methoxyphenols 0.506 Methoxyphenols 0.506 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 237.149 704 11.727 731132887285383230 731117929042443658 9164 +1 C12H15O4 [M + H]+ C12H16O4+ Shikimates and Phenylpropanoids 0.602 Phenylpropanoids (C6-C3) 0.889 Cinnamic acids and derivatives 0.837 Benzenoids 0.991 Phenol ethers 0.967 Anisoles 0.960 Anisoles 0.960 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 224.105 704 11.727 731132906327523604 731117929084386702 9165 +1 C14H15O2 [M + H]+ C14H16O2+ Terpenoids 0.628 Sesquiterpenoids 0.496 Naphthoquinones 0.222 Benzenoids 0.955 Phenol ethers 0.524 Anisoles 0.596 Anisoles 0.596 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 216.115 704 11.727 731132896840007828 731117929122135442 9166 +1 C26H39NO7 [M + H]+ C26H40NO7+ Polyketides 0.170 Linear polyketides 0.338 Isoquinoline alkaloids 0.031 Benzenoids 0.980 Phenol ethers 0.970 Anisoles 0.947 Anisoles 0.947 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Dialkyl ethers; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 478.280 704 11.728 731132897737588905 731117929164078486 9167 +1 C13H16O3 [M + H]+ C13H17O3+ Shikimates and Phenylpropanoids 0.484 Phenylpropanoids (C6-C3) 0.337 Cinnamic acids and derivatives 0.312 Benzenoids 0.828 Benzene and substituted derivatives 0.504 Benzene and substituted derivatives 0.504 Organic compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 221.117 704 11.728 731132944202089032 731117929201827226 9168 +1 C13H12O3 [M + H]+ C13H13O3+ Shikimates and Phenylpropanoids 0.596 Coumarins 0.420 Furocoumarins 0.095 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.662 Alkyl aryl ethers 0.627 Alkyl aryl ethers 0.627 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 217.086 704 11.728 731132886563962931 731117929281519010 9170 +1 C12H16O3 [M + H]+ C12H17O3+ Shikimates and Phenylpropanoids 0.869 Phenylpropanoids (C6-C3) 0.985 Cinnamic acids and derivatives 0.854 Benzenoids 1.000 Benzene and substituted derivatives 0.982 Methoxybenzenes 0.967 Dimethoxybenzenes 0.507 Dimethoxybenzenes 0.507 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 209.118 704 11.728 731132911184527678 731117929239575966 9169 +1 C14H19FN2O2 [M + H]+ C14H20FN2O2+ Alkaloids 0.665 Pseudoalkaloids (transamidation) 0.037 Chalcones 0.015 Organoheterocyclic compounds 0.824 Oxazinanes 0.655 Morpholines 0.693 Phenylmorpholines 0.849 Phenylmorpholines 0.849 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Oxazinanes; Ethers; Organohalogen compounds; Organonitrogen compounds; Aniline and substituted anilines; Benzoyl derivatives; Organooxygen compounds; Phenylmorpholines; Morpholines; Aryl fluorides; Fluorobenzenes; Dialkyl ethers; Organofluorides; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Tertiary alkylarylamines; Aryl halides; Dialkylarylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 267.149 704 11.728 731132929433944564 731117929352822182 9171 +3 C23H27F3N4O [M + K]+ C23H27F3KN4O+ Alkaloids 0.879 Ornithine alkaloids 0.426 Tropane alkaloids 0.859 Benzenoids 0.965 Benzene and substituted derivatives 0.919 Trifluoromethylbenzenes 0.720 Trifluoromethylbenzenes 0.720 Organic compounds; Organoheterocyclic compounds; Triazoles; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Alkyl fluorides; Organofluorides; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Alkyl halides; Aralkylamines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Trifluoromethylbenzenes; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 471.178 704 11.729 731132901038506168 731117929390570922 9173 +1 C19H19O6 [M + H]+ C19H20O6+ Shikimates and Phenylpropanoids 0.955 Flavonoids 0.643 Flavones 0.558 Phenylpropanoids and polyketides 0.821 Flavonoids 0.451 O-methylated flavonoids 0.541 O-methylated flavonoids 0.541 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Pyranones and derivatives; Benzene and substituted derivatives; Phenol ethers; Benzenoids; O-methylated flavonoids; 1-benzopyrans; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 344.126 704 11.729 731132925768122841 731117929432513966 9174 +1 C13H12O2 [M + H]+ C13H13O2+ Shikimates and Phenylpropanoids 0.302 Naphthalenes 0.278 Naphthoquinones 0.346 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Ethers 0.601 Alkyl aryl ethers 0.641 Alkyl aryl ethers 0.641 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organooxygen compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 201.091 704 11.730 731132889902628961 731117929470262706 9175 +1 C25H30N2O4 [M + K]+ C25H30KN2O4+ Alkaloids 0.854 Tyrosine alkaloids 0.195 Isoquinoline alkaloids 0.067 Benzenoids 0.987 Phenol ethers 0.864 Anisoles 0.783 Anisoles 0.783 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 461.183 704 11.732 731132902078693596 731117929549954490 9177 +1 C14H15O3 [M + H]+ C14H16O3+ Shikimates and Phenylpropanoids 0.368 Coumarins 0.539 Pyranocoumarins 0.185 Benzenoids 0.996 Phenol ethers 0.855 Anisoles 0.885 Anisoles 0.885 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 232.110 704 11.732 731132906507878686 731117929512205750 9176 +1 C21H37N [M]+ C21H38N+ Alkaloids 0.990 Nicotinic acid alkaloids 0.793 Pyridine alkaloids 0.792 Benzenoids 1.000 Benzene and substituted derivatives 1.000 Phenylmethylamines 0.975 Phenylmethylamines 0.975 Organic compounds; Phenylmethylamines; Organonitrogen compounds; Quaternary ammonium salts; Benzene and substituted derivatives; Benzenoids; Amines; Benzylamines; Organic cations; Organic salts; Aralkylamines; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic nitrogen compounds; Chemical entities 304.301 704 11.732 731132925923312101 731117929591897534 9178 +1 C15H18O3 [M + H]+ C15H19O3+ Terpenoids 0.489 Sesquiterpenoids 0.375 Naphthoquinones 0.162 Benzenoids 0.935 Phenol ethers 0.810 Anisoles 0.839 Anisoles 0.839 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 247.133 704 11.732 731132912472179028 731117930766302666 9181 +1 C24H32O7 [M - H2O + H]+ C24H31O6+ Shikimates and Phenylpropanoids 0.999 Lignans 0.999 Furanoid lignans 0.944 Lignans, neolignans and related compounds 0.931 Furanoid lignans 0.941 Tetrahydrofuran lignans 0.759 7,7'-epoxylignans 0.874 7,7'-epoxylignans 0.874 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 415.212 704 11.732 731133168882566894 731117930720165318 9180 +1 C24H32O7 [M + H]+ C24H33O7+ Shikimates and Phenylpropanoids 0.999 Lignans 0.999 Furanoid lignans 0.954 Lignans, neolignans and related compounds 0.921 Furanoid lignans 0.937 Tetrahydrofuran lignans 0.823 7,7'-epoxylignans 0.907 7,7'-epoxylignans 0.907 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 433.223 704 11.732 731132904658190600 731117930812440014 9182 +1 C24H32O7 [M + H3N + H]+ C24H36NO7+ Shikimates and Phenylpropanoids 0.999 Lignans 0.999 Furanoid lignans 0.952 Lignans, neolignans and related compounds 0.918 Furanoid lignans 0.931 Tetrahydrofuran lignans 0.812 7,7'-epoxylignans 0.897 7,7'-epoxylignans 0.897 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 450.249 704 11.733 731132959796511371 731117930854383058 9183 +1 C15H20O4 [M + H]+ C15H21O4+ Shikimates and Phenylpropanoids 0.646 Phenylpropanoids (C6-C3) 0.402 Cinnamic acids and derivatives 0.176 Benzenoids 0.987 Phenol ethers 0.959 Anisoles 0.947 Anisoles 0.947 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 265.143 704 11.733 731132901042700479 731117930896326102 9184 +2 C10H14NO4P [M + H]+ C10H15NO4P+ Amino acids and Peptides 0.433 Small peptides 0.416 Aminoacids 0.325 Benzenoids 0.944 Benzene and substituted derivatives 0.792 Benzene and substituted derivatives 0.792 Organic compounds; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Organophosphorus compounds; Organic phosphonic acids and derivatives; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 244.074 704 11.734 731132911742370122 731117930938269146 9185 +3 C27H29NO8 [M + K]+ C27H29KNO8+ Alkaloids 0.376 Tyrosine alkaloids 0.523 Cytochalasan alkaloids 0.188 Benzenoids 0.865 Benzene and substituted derivatives 0.591 Benzene and substituted derivatives 0.591 Organic compounds; Organoheterocyclic compounds; Ketones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 534.150 704 11.734 731132974069727945 731117930971823582 9186 +1 C27H22O6 [M + H]+ C27H23O6+ Shikimates and Phenylpropanoids 0.997 Coumarins 0.452 Simple coumarins 0.139 Phenylpropanoids and polyketides 0.923 Isoflavonoids 0.529 Isoflavonoids 0.529 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Benzopyrans; Alkyl aryl ethers; Phenols; Coumarins and derivatives; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Pyranones and derivatives; Benzene and substituted derivatives; Benzenoids; Isoflavonoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 443.149 704 11.736 731133011206095762 731117931009572322 9187 +7 C20H36N8O4 [M + K]+ C20H36KN8O4+ Amino acids and Peptides 0.633 Small peptides 0.449 Tripeptides 0.374 Organoheterocyclic compounds 0.814 Azoles 0.624 Azoles 0.624 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Dialkyl ethers; Carbonyl compounds; Amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 491.247 704 11.736 731132903634780417 731117931047321062 9188 +1 C26H37NO7 [M + H]+ C26H38NO7+ Alkaloids 0.332 Linear polyketides 0.373 Open-chain polyketides 0.043 Benzenoids 0.980 Phenol ethers 0.976 Anisoles 0.961 Anisoles 0.961 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dialkyl ethers; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 476.265 704 11.736 731133020211266498 731117931089264106 9189 +2 C20H22N4O2S [M + Na]+ C20H22N4NaO2S+ Amino acids and Peptides 0.574 Flavonoids 0.093 Cyclamides 0.075 Organosulfur compounds 0.789 Thioethers 0.589 Aryl thioethers 0.555 Alkylarylthioethers 0.575 Alkylarylthioethers 0.575 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Thioethers; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Sulfenyl compounds; Alkylarylthioethers; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Aryl thioethers; Organic nitrogen compounds; Chemical entities 405.136 704 11.737 731132934139953672 731117931127012846 9190 +1 C20H18O5 [M + H]+ C20H19O5+ Shikimates and Phenylpropanoids 0.992 Lignans 0.307 Simple coumarins 0.101 Organoheterocyclic compounds 0.995 Benzodioxoles 0.967 Benzodioxoles 0.967 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Benzodioxoles; Organooxygen compounds; Acetals; Benzenoids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 339.123 704 11.737 731132949025538643 731117931210898934 9192 +2 C23H34FN3O5 [M + H]+ C23H35FN3O5+ Alkaloids 0.579 Pseudoalkaloids (transamidation) 0.052 Menthane monoterpenoids 0.116 Benzenoids 0.994 Phenol ethers 0.983 Anisoles 0.967 Anisoles 0.967 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Alkyl aryl ethers; Anisoles; Ethers; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl fluorides; Fluorobenzenes; Organofluorides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aryl halides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 452.255 704 11.738 731132914045043061 731117931248647674 9193 +1 C13H14O4 [M + H]+ C13H15O4+ Shikimates and Phenylpropanoids 0.462 Phenylpropanoids (C6-C3) 0.346 Cinnamic acids and derivatives 0.130 Benzenoids 0.992 Phenol ethers 0.951 Anisoles 0.941 Anisoles 0.941 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 235.097 704 11.738 731132916880392600 731117931345116674 9195 +1 C22H24O6 [M + H]+ C22H25O6+ Shikimates and Phenylpropanoids 0.996 Lignans 0.769 Furanoid lignans 0.122 Benzenoids 0.999 Phenol ethers 0.916 Anisoles 0.931 Anisoles 0.931 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 385.165 704 11.738 731132925457744330 731117931504500238 9198 +1 C23H24O7 [M + H]+ C23H25O7+ Shikimates and Phenylpropanoids 0.916 Lignans 0.746 Arylnaphthalene and aryltetralin lignans 0.330 Lignans, neolignans and related compounds 0.643 Lignans, neolignans and related compounds 0.643 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Benzodioxoles; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Lignans, neolignans and related compounds; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 413.160 704 11.738 731132950602596963 731117931550637586 9199 +1 C21H22O6 [M + H]+ C21H23O6+ Shikimates and Phenylpropanoids 0.989 Lignans 0.654 Biaryl type diarylheptanoids 0.133 Benzenoids 0.990 Phenol ethers 0.873 Anisoles 0.887 Anisoles 0.887 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 371.149 704 11.738 731132953744130682 731117931454168586 9197 +1 C24H28O8 [M + Na]+ C24H28NaO8+ Shikimates and Phenylpropanoids 0.993 Lignans 0.997 Dibenzocyclooctadienes lignans 0.883 Lignans, neolignans and related compounds 0.937 Dibenzocyclooctadiene lignans 0.691 Dibenzocyclooctadiene lignans 0.691 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Benzodioxoles; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Lignans, neolignans and related compounds; Dibenzocyclooctadiene lignans; Acetals; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 467.168 704 11.738 731132993212531469 731117931592580630 9200 +1 C21H20O5 [M + H]+ C21H21O5+ Shikimates and Phenylpropanoids 0.993 Lignans 0.570 Neolignans 0.058 Lignans, neolignans and related compounds 0.639 Lignans, neolignans and related compounds 0.639 Organic compounds; Organoheterocyclic compounds; Furans; Alkyl aryl ethers; Anisoles; Ethers; Benzofurans; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 2-arylbenzofuran flavonoids; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 353.139 704 11.738 731133043984581719 731117931399642630 9196 +2 C27H26ClN3O6 [M + K]+ C27H26ClKN3O6+ Alkaloids 0.817 Tryptophan alkaloids 0.338 Carboline alkaloids 0.036 Benzenoids 0.999 Phenol ethers 0.927 Anisoles 0.863 Anisoles 0.863 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl chlorides; Chlorobenzenes; Organochlorides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 562.114 704 11.738 731132977630692062 731117931634523674 9201 +4 C16H26N2O10 [M + C2H3N + H]+ C18H30N3O10+ Amino acids and Peptides 0.718 Amino acid glycosides 0.442 Cyanogenic glycosides 0.651 Organic acids and derivatives 0.850 Carboxylic acids and derivatives 0.863 Amino acids, peptides, and analogues 0.628 Amino acids and derivatives 0.632 Amino acids 0.530 Organic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Oxanes; Glycosyl compounds; Benzene and substituted derivatives; Polyols; Benzenoids; Amines; Primary amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 448.195 704 11.739 731132994923807525 731117931680661022 9202 +1 C13H16O5 [M + H]+ C13H17O5+ Polyketides 0.944 Phloroglucinols 0.965 Acyl phloroglucinols 0.831 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbonyl compounds 0.979 Ketones 0.921 Alkyl-phenylketones 0.924 Organic compounds; Ketones; Acetophenones; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl ketones; Aryl alkyl ketones; Vinylogous acids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Phenylketones; Alkyl-phenylketones; Organic oxygen compounds; Phenoxy compounds; Chemical entities 253.107 704 11.740 731132970181608121 731117931730992674 9203 +1 C24H28O8 [M + H]+ C24H29O8+ Shikimates and Phenylpropanoids 0.934 Lignans 0.973 Furanoid lignans 0.260 Lignans, neolignans and related compounds 0.826 Furanoid lignans 0.547 Furanoid lignans 0.547 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 445.186 704 11.740 731132982693217001 731117931777130022 9204 +1 C20H16O4 [M + H]+ C20H17O4+ Shikimates and Phenylpropanoids 0.995 Lignans 0.915 Arylnaphthalene and aryltetralin lignans 0.520 Lignans, neolignans and related compounds 0.872 Lignans, neolignans and related compounds 0.872 Organic compounds; Organoheterocyclic compounds; Furans; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Benzofurans; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Phenol ethers; Benzenoids; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 321.113 704 11.740 731132998732235610 731117931861016110 9206 +1 C20H24F4N4O3 [M + K]+ C20H24F4KN4O3+ Alkaloids 0.724 Ornithine alkaloids 0.072 Tropane alkaloids 0.061 Benzenoids 0.837 Benzene and substituted derivatives 0.810 Benzene and substituted derivatives 0.810 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Alkyl fluorides; Organofluorides; Benzene and substituted derivatives; Benzenoids; Amines; Alkyl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 483.142 704 11.740 731133003807343481 731117931898764850 9207 +1 C24H28O8 [M + H3N + H]+ C24H32NO8+ Shikimates and Phenylpropanoids 0.994 Lignans 0.994 Furofuranoid lignans 0.734 Lignans, neolignans and related compounds 0.916 Furanoid lignans 0.849 Furofuran lignans 0.793 Furofuran lignans 0.793 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Acetals; Furofurans; Carbonyl compounds; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 462.213 704 11.740 731133034455122951 731117931819073066 9205 +1 C24H24O10 [M + H]+ C24H25O10+ Shikimates and Phenylpropanoids 0.818 Phenolic acids (C6-C1) 0.283 Kavalactones and derivatives 0.094 Benzenoids 0.961 Phenols 0.715 1-hydroxy-2-unsubstituted benzenoids 0.712 1-hydroxy-2-unsubstituted benzenoids 0.712 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Alcohols and polyols; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Benzene and substituted derivatives; Polyols; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 473.146 704 11.740 731132986002522868 731117932020399674 9209 +1 C23H27FN2O6 [M + H]+ C23H28FN2O6+ Alkaloids 0.307 Phloroglucinols 0.045 Pyrimidine nucleosides 0.065 Benzenoids 0.927 Phenol ethers 0.578 Anisoles 0.501 Anisoles 0.501 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Ketones; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl fluorides; Fluorobenzenes; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 447.192 704 11.740 731133079329981721 731117931944902198 9208 +1 C23H25ClN2O10 [M + Na]+ C23H25ClN2NaO10+ Carbohydrates 0.527 Nucleosides 0.311 Pyrimidine nucleosides 0.524 Benzenoids 0.823 Benzene and substituted derivatives 0.866 Benzoic acids and derivatives 0.535 Benzoic acids and derivatives 0.535 Organic compounds; Organoheterocyclic compounds; Nitrobenzenes; Alcohols and polyols; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Aryl chlorides; Carboxylic acid derivatives; Chlorobenzenes; Organic nitro compounds; Carboxylic acid esters; Organic oxoazanium compounds; Organochlorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Propargyl-type 1,3-dipolar organic compounds; Organic oxides; C-nitro compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Nitroaromatic compounds; Organic nitrogen compounds; Chemical entities 547.112 704 11.741 731133170799363861 731117932062342718 9211 +1 C26H35NO8 [M + H]+ C26H36NO8+ Alkaloids 0.506 Tyrosine alkaloids 0.820 Isoquinoline alkaloids 0.418 Benzenoids 0.959 Phenol ethers 0.851 Anisoles 0.856 Anisoles 0.856 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 490.244 704 11.742 731133052519990424 731117932137840194 9212 +1 C20H33NO [M + H]+ C20H34NO+ Fatty acids 1.000 Fatty amides 1.000 N-acyl amines 0.999 Lipids and lipid-like molecules 0.983 Fatty Acyls 0.984 Fatty amides 0.977 N-acyl amines 0.983 N-acyl amines 0.983 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 304.264 705 11.744 731132977584554708 731117932213337674 9215 +1 C19H18O4 [M + H]+ C19H19O4+ Shikimates and Phenylpropanoids 0.985 Coumarins 0.601 Simple coumarins 0.452 Organoheterocyclic compounds 0.929 Benzopyrans 0.672 1-benzopyrans 0.688 1-benzopyrans 0.688 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Pyranones and derivatives; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 311.128 705 11.744 731132988984673026 731117932175588934 9214 +2 C17H26N3O3 [M + H]+ C17H27N3O3+ Alkaloids 0.867 Pseudoalkaloids (transamidation) 0.144 Dipeptides 0.024 Benzenoids 0.688 Benzenoids 0.688 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 321.204 705 11.746 731133170577065739 731117932251086414 9216 +1 C28H31NO6 [M + H]+ C28H32NO6+ Alkaloids 0.976 Lysine alkaloids 0.988 Piperidine alkaloids 0.999 Organoheterocyclic compounds 1.000 Benzodioxoles 0.994 Benzodioxoles 0.994 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 478.223 705 11.747 731133203997280361 731117932305612370 9217 +1 C16H35NO [M + H]+ C16H36NO+ Fatty acids 0.984 Spingolipids 0.759 Sphingoid bases 0.977 Organic nitrogen compounds 1.000 Organonitrogen compounds 1.000 Amines 0.999 Alkanolamines 0.966 1,2-aminoalcohols 0.948 Organic compounds; Alcohols and polyols; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; 1,2-aminoalcohols; Dialkylamines; Amines; Secondary amines; Alkanolamines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 258.279 705 11.750 731132986082214655 731117932393692762 9219 +1 C19H21NO3 [M + H]+ C19H22NO3+ Alkaloids 0.997 Lysine alkaloids 0.998 Piperidine alkaloids 0.999 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Acetals; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 312.160 706 11.763 731132993808122648 731117932519521894 9222 +1 C20H27NO3 [M + H]+ C20H28NO3+ Alkaloids 0.196 Phenylpropanoids (C6-C3) 0.104 Piperidine alkaloids 0.130 Lipids and lipid-like molecules 0.730 Fatty Acyls 0.767 Fatty amides 0.704 N-acyl amines 0.651 N-acyl amines 0.651 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 330.207 706 11.765 731133001169126254 731117932565659242 9223 +1 C34H38N2O7 [M + H]+ C34H39N2O7+ Alkaloids 0.853 Lysine alkaloids 0.387 Piperidine alkaloids 0.676 Organoheterocyclic compounds 0.992 Benzodioxoles 0.940 Benzodioxoles 0.940 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 587.276 706 11.765 731133013559100317 731117932607602286 9224 +1 C23H30O6 [M + H]+ C23H31O6+ Shikimates and Phenylpropanoids 0.997 Lignans 0.995 Furanoid lignans 0.894 Lignans, neolignans and related compounds 0.780 Furanoid lignans 0.853 Tetrahydrofuran lignans 0.568 7,7'-epoxylignans 0.618 7,7'-epoxylignans 0.618 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 403.212 706 11.766 731132960979305110 731117932649545330 9225 +2 C19H31N3O5 [M + Na]+ C19H31N3NaO5+ Alkaloids 0.462 Lignans 0.079 Dibenzylbutane lignans 0.036 Benzenoids 0.981 Benzene and substituted derivatives 0.942 Methoxybenzenes 0.956 Dimethoxybenzenes 0.614 Dimethoxybenzenes 0.614 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 404.216 706 11.767 731133038632649782 731117932687294070 9226 +1 C29H54N2O13 [M + Na]+ C29H54N2NaO13+ Alkaloids 0.653 Macrolides 0.545 Open-chain polyketides 0.226 Organic acids and derivatives 0.981 Carboxylic acids and derivatives 0.956 Amino acids, peptides, and analogues 0.825 Amino acids and derivatives 0.825 Amino acids and derivatives 0.825 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Dialkyl ethers; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; 1,2-aminoalcohols; Amines; Alkanolamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 661.349 706 11.769 731133031816905723 731117932771180158 9228 +1 C36H41NO8 [M + H]+ C36H42NO8+ Alkaloids 0.754 Tyrosine alkaloids 0.891 Isoquinoline alkaloids 0.492 Benzenoids 0.996 Benzene and substituted derivatives 0.969 Methoxybenzenes 0.854 Dimethoxybenzenes 0.557 Dimethoxybenzenes 0.557 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 616.292 706 11.769 731133443890499477 731117932725042810 9227 +1 C36H45N3O6 [M + H]+ C36H46N3O6+ Alkaloids 0.867 Tyrosine alkaloids 0.079 Piperidine alkaloids 0.116 Organic acids and derivatives 0.982 Carboxylic acids and derivatives 0.961 Amino acids, peptides, and analogues 0.767 Amino acids and derivatives 0.767 Amino acids and derivatives 0.767 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 616.339 706 11.770 731133046736045164 731117932808928898 9229 +1 C36H40N2O6 [M + H]+ C36H41N2O6+ Alkaloids 0.990 Lysine alkaloids 0.915 Piperidine alkaloids 0.957 Organoheterocyclic compounds 1.000 Benzodioxoles 0.996 Benzodioxoles 0.996 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 597.297 706 11.771 731133040939516993 731117932972506758 9230 +1 C13H25NO [M + H]+ C13H26NO+ Fatty acids 0.945 Fatty amides 0.958 N-acyl amines 0.849 Lipids and lipid-like molecules 0.768 Fatty Acyls 0.773 Fatty amides 0.777 N-acyl amines 0.789 N-acyl amines 0.789 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 212.201 707 11.776 731132961159660193 731117933018644106 9231 +1 C19H27NO2 [M + H]+ C19H28NO2+ Alkaloids 0.695 Lysine alkaloids 0.803 Piperidine alkaloids 0.843 Organoheterocyclic compounds 0.906 Piperidines 0.887 N-acylpiperidines 0.828 N-acylpiperidines 0.828 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 302.212 707 11.776 731132964057924259 731117933056392846 9232 +1 C14H23NO [M + H]+ C14H24NO+ Fatty acids 0.926 Fatty amides 0.908 N-acyl amines 0.568 Lipids and lipid-like molecules 0.553 Lipids and lipid-like molecules 0.553 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 222.186 707 11.777 731132965068751534 731117933098335890 9233 +3 C26H33N5O2 [M + H]+ C26H34N5O2+ Amino acids and Peptides 0.425 Tryptophan alkaloids 0.070 Carboline alkaloids 0.019 Benzenoids 0.719 Benzenoids 0.719 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 448.270 707 11.777 731133036669715494 731117933140278934 9234 +1 C17H14O6 [M + H]+ C17H15O6+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.998 Flavonols 0.827 Phenylpropanoids and polyketides 0.995 Flavonoids 0.982 O-methylated flavonoids 0.977 7-O-methylated flavonoids 0.742 7-O-methylated flavonoids 0.742 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Phenols; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavonols; Flavones; Benzene and substituted derivatives; Phenol ethers; Benzenoids; O-methylated flavonoids; 7-O-methylated flavonoids; 3-hydroxyflavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 315.087 707 11.778 731133173898954550 731117933173833370 9235 +1 C15H22O [M + H]+ C15H23O+ Terpenoids 0.996 Sesquiterpenoids 0.952 Humulane sesquiterpenoids 0.327 Lipids and lipid-like molecules 0.786 Prenol lipids 0.798 Sesquiterpenoids 0.776 Sesquiterpenoids 0.776 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Carbonyl compounds; Cyclic ketones; Organic oxides; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 219.175 707 11.781 731132966213796530 731117933215776414 9236 +1 C23H23NO3 [M + H]+ C23H24NO3+ Alkaloids 0.517 Phenylpropanoids (C6-C3) 0.590 Cinnamic acid amides 0.553 Phenylpropanoids and polyketides 0.997 Cinnamic acids and derivatives 0.997 Cinnamic acid amides 0.524 Cinnamic acid amides 0.524 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 362.175 707 11.785 731133041627382860 731117933291273894 9238 +1 C34H38N2O6 [M + H]+ C34H39N2O6+ Alkaloids 0.951 Lysine alkaloids 0.406 Piperidine alkaloids 0.482 Organic acids and derivatives 0.986 Carboxylic acids and derivatives 0.971 Amino acids, peptides, and analogues 0.710 Amino acids and derivatives 0.710 Amino acids and derivatives 0.710 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 571.281 707 11.786 731133075320227086 731117933333216938 9239 +2 C18H29N5O5 [M + Na]+ C18H29N5NaO5+ Alkaloids 0.618 Lysine alkaloids 0.352 Piperidine alkaloids 0.295 Organoheterocyclic compounds 0.982 Benzodioxoles 0.942 Benzodioxoles 0.942 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary alcohols; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 418.205 707 11.786 731133096488879498 731117933375159982 9240 +1 C19H27ClN2O2S [M + Na]+ C19H27ClN2NaO2S+ Alkaloids 0.701 Oligopeptides 0.122 Phenylethylamines 0.025 Benzenoids 0.993 Benzene and substituted derivatives 0.979 Benzenesulfonamides 0.693 Benzenesulfonamides 0.693 Organic compounds; Organosulfur compounds; Benzenesulfonamides; Halobenzenes; Organic acids and derivatives; Organohalogen compounds; Organosulfonic acids and derivatives; Organonitrogen compounds; Aryl chlorides; Chlorobenzenes; Sulfonyls; Organochlorides; Organosulfonamides; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aryl halides; Aminosulfonyl compounds; Aralkylamines; Organic oxides; Hydrocarbon derivatives; Benzenesulfonyl compounds; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 405.136 708 11.793 731133101656262055 731117933412908722 9241 +1 C29H41NO6 [M + H]+ C29H42NO6+ Terpenoids 0.529 Cyclic polyketides 0.161 3-Decalinoyltetramic acids 0.077 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.982 Amino acids, peptides, and analogues 0.617 Amino acids and derivatives 0.620 Alpha amino acids and derivatives 0.631 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 500.301 708 11.795 731133167729133283 731117933454851766 9242 +1 C21H36O3 [M + H]+ C21H37O3+ Fatty acids 0.984 Glycerolipids 0.205 Monoacylglycerols 0.293 Lipids and lipid-like molecules 0.947 Fatty Acyls 0.899 Fatty acid esters 0.630 Fatty acid esters 0.630 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Epoxides; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Dialkyl ethers; Carboxylic acid esters; Carbonyl compounds; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 337.274 708 11.796 731132998216336199 731117933530349246 9244 +1 C34H38N2O6 [M + Na]+ C34H38N2NaO6+ Alkaloids 0.893 Tryptophan alkaloids 0.353 Corynanthe type 0.136 Organic acids and derivatives 0.959 Carboxylic acids and derivatives 0.944 Amino acids, peptides, and analogues 0.606 Amino acids and derivatives 0.606 Amino acids and derivatives 0.606 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 593.263 708 11.796 731133180790196127 731117933492600506 9243 +1 C38H35N5O9 [M + H]+ C38H36N5O9+ Polyketides 0.372 Oligopeptides 0.294 Chromones 0.146 Organic acids and derivatives 0.983 Carboxylic acids and derivatives 0.940 Amino acids, peptides, and analogues 0.688 Amino acids and derivatives 0.680 Alpha amino acids and derivatives 0.666 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Diazinanes; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 706.250 708 11.796 731133099408115089 731117933572292290 9245 +1 C29H50O10 [M + K]+ C29H50KO10+ Fatty acids 0.999 Glycerolipids 0.967 Monoacylglycerols 0.149 Lipids and lipid-like molecules 0.983 Glycerolipids 0.919 Glycosylglycerols 0.723 Glycosylglycerols 0.723 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Glycerolipids; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Lineolic acids and derivatives; Glycosylglycerols; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 597.304 708 11.798 731133006793687945 731117933651984074 9247 +1 C32H44O8 [M + Na]+ C32H44NaO8+ Fatty acids 0.626 Glycerolipids 0.375 Diacylglycerols 0.102 Lipids and lipid-like molecules 0.929 Fatty Acyls 0.887 Fatty alcohols 0.546 Fatty alcohols 0.546 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Glycerolipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Carboxylic acid derivatives; Carboxylic acid esters; Fatty alcohols; Secondary alcohols; Carbonyl compounds; Polyols; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 579.294 708 11.798 731133018504184744 731117933689732814 9248 +2 C21H37N3O3 [M + Na]+ C21H37N3NaO3+ Fatty acids 0.472 Fatty amides 0.147 Dipeptides 0.058 Lipids and lipid-like molecules 0.736 Fatty Acyls 0.637 Fatty Acyls 0.637 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Ureas; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 402.273 708 11.798 731133056127091876 731117933610041030 9246 +1 C17H24O4 [M + H]+ C17H25O4+ Polyketides 0.667 Cyclic polyketides 0.410 Simple cyclic polyketides 0.078 Benzenoids 0.894 Benzene and substituted derivatives 0.803 Phenylpropanes 0.837 Phenylpropanes 0.837 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Phenylpropanes; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 293.175 708 11.798 731133023432491981 731117933727481554 9249 +1 C27H45NO5 [M + H]+ C27H46NO5+ Fatty acids 0.511 Fatty amides 0.321 Open-chain polyketides 0.119 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.992 Amino acids, peptides, and analogues 0.736 Amino acids and derivatives 0.733 Alpha amino acids and derivatives 0.766 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 464.338 708 11.802 731132997532664636 731117933844922078 9252 +1 C14H16O2 [M + H]+ C14H17O2+ Terpenoids 0.454 Naphthalenes 0.430 Naphthoquinones 0.191 Benzenoids 0.994 Naphthalenes 0.564 Naphthalenes 0.564 Organic compounds; Naphthalenes; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 217.123 708 11.802 731133026293007333 731117933769424598 9250 +1 C25H38O5 [M - H2O + H]+ C25H37O4+ Terpenoids 0.541 Diterpenoids 0.183 Fatty alcohols 0.037 Benzenoids 0.788 Phenols 0.778 1-hydroxy-2-unsubstituted benzenoids 0.816 1-hydroxy-2-unsubstituted benzenoids 0.816 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Phenols; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Cyclic alcohols and derivatives; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 401.269 708 11.802 731133031166788592 731117933807173338 9251 +1 C18H29NO2 [M + H]+ C18H30NO2+ Alkaloids 0.418 Pseudoalkaloids (transamidation) 0.256 Phenylalanine-derived alkaloids 0.208 Benzenoids 0.912 Phenol ethers 0.640 Phenol ethers 0.640 Organic compounds; Alkyl aryl ethers; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 292.228 708 11.803 731133104487417278 731117933882670818 9253 +1 C25H38O5 [M + Na]+ C25H38NaO5+ Terpenoids 0.430 Meroterpenoids 0.167 Prenyl quinone meroterpenoids 0.073 Benzenoids 0.891 Benzene and substituted derivatives 0.804 Styrenes 0.591 Styrenes 0.591 Organic compounds; Lipids and lipid-like molecules; Styrenes; Phenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 441.262 708 11.804 731133038179664943 731117933920419558 9254 +1 C38H47N3O6 [M + H]+ C38H48N3O6+ Alkaloids 0.902 Lysine alkaloids 0.114 Piperidine alkaloids 0.191 Organic acids and derivatives 0.988 Carboxylic acids and derivatives 0.975 Amino acids, peptides, and analogues 0.845 Amino acids and derivatives 0.845 Amino acids and derivatives 0.845 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 642.355 708 11.805 731133161517368993 731117933962362602 9255 +1 C32H41N5O5 [M + Na]+ C32H41N5NaO5+ Alkaloids 0.476 Oligopeptides 0.029 Indole diketopiperazine alkaloids (L-Trp, L-Pro) 0.037 Organic acids and derivatives 0.986 Carboxylic acids and derivatives 0.972 Amino acids, peptides, and analogues 0.943 Amino acids and derivatives 0.941 Alpha amino acids and derivatives 0.567 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Piperazines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Diazinanes; Benzenoids; Amines; Tertiary amines; N-alkylpiperazines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 598.300 708 11.806 731133160145831575 731117934000111342 9256 +4 C33H42O13 [M + H]+ C33H43O13+ Polyketides 0.666 Triterpenoids 0.502 Quassinoids 0.219 Organoheterocyclic compounds 0.899 Naphthopyrans 0.527 Naphthopyrans 0.527 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Naphthalenes; Lactones; Pyrans; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Cyclic alcohols and derivatives; Naphthopyrans; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 647.272 708 11.808 731133081896895781 731117934037860082 9257 +1 C36H40N2O6 [M + Na]+ C36H40N2NaO6+ Alkaloids 0.965 Tyrosine alkaloids 0.722 Isoquinoline alkaloids 0.600 Organic acids and derivatives 0.648 Carboxylic acids and derivatives 0.687 Amino acids, peptides, and analogues 0.640 Amino acids and derivatives 0.640 Amino acids and derivatives 0.640 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrroles; Alkyl aryl ethers; Anisoles; Piperidines; Indoles and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Pyridoindoles; Carbonyl compounds; Beta carbolines; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; 3-alkylindoles; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 619.279 709 11.809 731133173827651373 731117934079803126 9258 +1 C16H17NO3 [M + H]+ C16H18NO3+ Alkaloids 0.834 Lysine alkaloids 0.633 Piperidine alkaloids 0.640 Organoheterocyclic compounds 1.000 Benzodioxoles 0.996 Benzodioxoles 0.996 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 272.129 709 11.810 731133050020185218 731117934167883518 9260 +1 C25H39NO [M + K]+ C25H39KNO+ Fatty acids 0.454 Fatty amides 0.442 Steroidal alkaloids 0.240 Lipids and lipid-like molecules 0.835 Lipids and lipid-like molecules 0.835 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 408.267 709 11.811 731133057150502083 731117934214020866 9261 +1 C27H34O2 [M + H]+ C27H35O2+ Terpenoids 0.987 Carotenoids (C40) 0.309 Ophiobolane sesterterpenoids 0.340 Lipids and lipid-like molecules 0.947 Prenol lipids 0.827 Prenol lipids 0.827 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organooxygen compounds; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 391.264 709 11.812 731133056563299502 731117934272741126 9262 +1 C14H18O3 [M + H]+ C14H19O3+ Shikimates and Phenylpropanoids 0.558 Sesquiterpenoids 0.181 Cinnamic acids and derivatives 0.071 Benzenoids 0.987 Phenol ethers 0.890 Anisoles 0.904 Anisoles 0.904 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 235.133 709 11.812 731133048225023095 731117934314684170 9263 +1 C27H32O [M + H]+ C27H33O+ Terpenoids 0.999 Carotenoids (C40) 0.688 Apocarotenoids (β-) 0.400 Lipids and lipid-like molecules 0.977 Prenol lipids 0.973 Prenol lipids 0.973 Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Organooxygen compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 373.253 709 11.812 731133241934760335 731117934365015822 9264 +1 C29H58NO9P [M + H]+ C29H59NO9P+ Fatty acids 1.000 Glycerophospholipids 1.000 Glycerophosphoethanolamines 0.682 Lipids and lipid-like molecules 0.987 Glycerophospholipids 0.999 Glycerophosphoethanolamines 0.901 Phosphatidylethanolamines 0.629 Phosphatidylethanolamines 0.629 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Amino acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Monoalkylamines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphoethanolamines; Phosphatidylethanolamines; Secondary alcohols; Carbonyl compounds; Glycerophosphoethanolamines; Amines; Primary amines; Alkyl phosphates; Dialkyl phosphates; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 596.395 709 11.813 731133058127774947 731117934402764562 9265 +1 C20H23NO3 [M + H]+ C20H24NO3+ Alkaloids 0.170 Lysine alkaloids 0.186 Piperidine alkaloids 0.364 Organoheterocyclic compounds 0.996 Benzodioxoles 0.991 Benzodioxoles 0.991 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 326.176 709 11.814 731133051903427725 731117934444707606 9266 +1 C21H25NO4 [M + H]+ C21H26NO4+ Shikimates and Phenylpropanoids 0.611 Phenylpropanoids (C6-C3) 0.216 Chalcones 0.295 Organoheterocyclic compounds 0.845 Benzodioxoles 0.904 Benzodioxoles 0.904 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aryl ketones; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 356.186 709 11.815 731133073059497219 731117934520205086 9268 +1 C16H12O3 [M + H]+ C16H13O3+ Shikimates and Phenylpropanoids 0.984 Flavonoids 0.451 Chalcones 0.677 Organoheterocyclic compounds 0.995 Benzodioxoles 0.990 Benzodioxoles 0.990 Organic compounds; Organoheterocyclic compounds; Styrenes; Ketones; Aldehydes; Ethers; Phenylpropanoids and polyketides; Acryloyl compounds; Benzodioxoles; Organooxygen compounds; Enones; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Alpha,beta-unsaturated carbonyl compounds; Alpha,beta-unsaturated ketones; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 253.086 709 11.815 731133247081171385 731117934482456346 9267 +1 C21H32N2O3 [M + H]+ C21H33N2O3+ Alkaloids 0.935 Lysine alkaloids 0.937 Piperidine alkaloids 0.959 Lipids and lipid-like molecules 0.560 Fatty Acyls 0.561 Fatty amides 0.577 N-acyl amines 0.524 N-acyl amines 0.524 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 361.249 709 11.816 731133249786497487 731117934562148130 9269 +2 C34H53N7O6 [M + H]+ C34H54N7O6+ Amino acids and Peptides 0.993 Oligopeptides 0.997 Cyclic peptides 0.605 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.997 Amino acids, peptides, and analogues 0.992 Peptides 0.824 Oligopeptides 0.579 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenethylamines; Amphetamines and derivatives; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Benzene and substituted derivatives; Alpha amino acid amides; Benzenoids; N-acylpyrrolidines; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Oligopeptides; Chemical entities 656.416 709 11.817 731133057309885643 731117934608285478 9270 +1 C16H35NO [M + H]+ C16H36NO+ Fatty acids 0.983 Spingolipids 0.753 Sphingoid bases 0.976 Organic nitrogen compounds 1.000 Organonitrogen compounds 1.000 Amines 0.999 Alkanolamines 0.965 1,2-aminoalcohols 0.945 Organic compounds; Alcohols and polyols; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; 1,2-aminoalcohols; Dialkylamines; Amines; Secondary amines; Alkanolamines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 258.279 709 11.817 731133057326662868 731117934646034218 9271 +1 C22H26O4 [M + H]+ C22H27O4+ Shikimates and Phenylpropanoids 0.998 Lignans 0.950 Furanoid lignans 0.456 Lignans, neolignans and related compounds 0.762 Lignans, neolignans and related compounds 0.762 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 355.190 709 11.817 731133256056982001 731117934687977262 9272 +1 C28H46N2O4 [M + H]+ C28H47N2O4+ Alkaloids 0.935 Pseudoalkaloids (transamidation) 0.122 Acridone alkaloids 0.034 Benzenoids 0.507 Benzenoids 0.507 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Lactams; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 475.355 709 11.822 731133057641235672 731117934771863350 9274 +1 C36H44N2O6 [M + H]+ C36H45N2O6+ Polyketides 0.228 Coumarins 0.333 Simple coumarins 0.221 Benzenoids 0.893 Phenols 0.624 1-hydroxy-2-unsubstituted benzenoids 0.551 1-hydroxy-2-unsubstituted benzenoids 0.551 Organic compounds; Organoheterocyclic compounds; Ketones; Phenols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Aralkylamines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 601.327 709 11.822 731133082614121781 731117934729920306 9273 +1 C24H33NO4 [M + H]+ C24H34NO4+ Alkaloids 0.249 Lysine alkaloids 0.582 Piperidine alkaloids 0.812 Lipids and lipid-like molecules 0.756 Fatty Acyls 0.748 Fatty amides 0.704 N-acyl amines 0.723 N-acyl amines 0.723 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 400.249 709 11.824 731133071520187640 731117934931246918 9278 +1 C14H21NO [M + H]+ C14H22NO+ Fatty acids 0.522 Fatty amides 0.458 N-acyl amines 0.127 Organic acids and derivatives 0.959 Carboxylic acids and derivatives 0.907 Carboxylic acid derivatives 0.877 Carboxylic acid amides 0.907 Secondary carboxylic acid amides 0.546 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 220.170 709 11.824 731133058702394606 731117935010938702 9280 +1 C25H35NO3 [M + H]+ C25H36NO3+ Alkaloids 0.735 Tryptophan alkaloids 0.646 Indole-Diterpenoid alkaloids (Penitrems) 0.267 Benzenoids 0.769 Benzenoids 0.769 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Ethers; Organonitrogen compounds; Organooxygen compounds; Dialkyl ethers; Tertiary alcohols; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 398.270 709 11.824 731133093095687515 731117935052881746 9281 +1 C14H25NO [M + Na]+ C14H25NNaO+ Alkaloids 0.888 Pseudoalkaloids (transamidation) 0.744 Phenylalanine-derived alkaloids 0.695 Organic nitrogen compounds 1.000 Organonitrogen compounds 1.000 Amines 0.975 Aralkylamines 0.710 Aralkylamines 0.710 Organic compounds; Organonitrogen compounds; Organooxygen compounds; Dialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Secondary amines; Aralkylamines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 246.183 709 11.825 731133058970830067 731117935090630486 9282 +1 C10H26N4 [M + Na]+ C10H26N4Na+ Alkaloids 0.585 Fatty acyls 0.302 Acetate-derived alkaloids 0.170 Organic nitrogen compounds 1.000 Organonitrogen compounds 0.999 Organonitrogen compounds 0.999 Organic compounds; Organonitrogen compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic nitrogen compounds; Chemical entities 225.204 709 11.825 731133059155379445 731117935132573530 9283 +1 C34H46O9 [M + H]+ C34H47O9+ Terpenoids 0.414 Triterpenoids 0.307 Cinnamic acids and derivatives 0.299 Phenylpropanoids and polyketides 0.950 Cinnamic acids and derivatives 0.980 Hydroxycinnamic acids and derivatives 0.983 Coumaric acids and derivatives 0.971 Coumaric acids and derivatives 0.971 Organic compounds; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alcohols and polyols; Phenols; Catechols; Prenol lipids; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Benzenediols; Cyclic alcohols and derivatives; Hydroxycinnamic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 599.322 709 11.825 731133084614804800 731117935170322270 9284 +1 C26H39NO7 [M + H]+ C26H40NO7+ Shikimates and Phenylpropanoids 0.477 Lignans 0.697 Furanoid lignans 0.096 Benzenoids 0.992 Phenol ethers 0.985 Anisoles 0.974 Anisoles 0.974 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Dialkyl ethers; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 478.280 709 11.825 731133090201617744 731117935245819746 9285 +1 C35H38N2O6 [M + Na]+ C35H38N2NaO6+ Alkaloids 0.951 Tyrosine alkaloids 0.954 Isoquinoline alkaloids 0.720 Organic oxygen compounds 0.999 Organooxygen compounds 0.998 Ethers 0.715 Alkyl aryl ethers 0.558 Alkyl aryl ethers 0.558 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 605.263 710 11.825 731133272112777802 731117935287762790 9287 +1 C27H43NO6 [M + H]+ C27H44NO6+ Amino acids and Peptides 0.244 Phenylpropanoids (C6-C3) 0.373 Cinnamic acid amides 0.100 Phenylpropanoids and polyketides 0.861 Cinnamic acids and derivatives 0.930 Hydroxycinnamic acids and derivatives 0.899 Coumaric acids and derivatives 0.558 Coumaric acids and derivatives 0.558 Organic compounds; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Phenols; Catechols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Benzenediols; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid esters; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 478.317 710 11.825 731133095046038907 731117935325511530 9288 +1 C28H37N7O7 [M + H]+ C28H38N7O7+ Alkaloids 0.349 Oligopeptides 0.289 Linear peptides 0.066 Organic acids and derivatives 0.992 Carboxylic acids and derivatives 0.967 Amino acids, peptides, and analogues 0.912 Amino acids and derivatives 0.907 Alpha amino acids and derivatives 0.666 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 584.284 710 11.825 731133137022633516 731117935363260270 9289 +1 C26H52N4Si [M + H]+ C26H53N4Si+ Alkaloids 0.683 Guanidine alkaloids 0.312 Tricyclic guanidine alkaloids 0.582 Organoheterocyclic compounds 0.969 Heteroaromatic compounds 0.807 Heteroaromatic compounds 0.807 Organic compounds; Organoheterocyclic compounds; Organonitrogen compounds; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic nitrogen compounds; Chemical entities 449.401 710 11.826 731133085025846604 731117935468117878 9291 +2 C23H42N6O10 [M + Na]+ C23H42N6NaO10+ Amino acids and Peptides 0.596 Oligopeptides 0.574 Cyclic peptides 0.373 Organic acids and derivatives 0.968 Carboxylic acids and derivatives 0.870 Amino acids, peptides, and analogues 0.672 Amino acids and derivatives 0.656 Amino acids and derivatives 0.656 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Amino acids, peptides, and analogues; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Hydroxamic acids; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary alcohols; Primary carboxylic acid amides; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Primary amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 585.287 710 11.826 731133101605930398 731117935510060922 9292 +1 C15H23NO [M + H]+ C15H24NO+ Amino acids and Peptides 0.293 Lysine alkaloids 0.219 N-acyl amines 0.092 Organoheterocyclic compounds 0.806 Lactams 0.652 Lactams 0.652 Organic compounds; Organoheterocyclic compounds; Lactams; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 234.186 710 11.827 731133107956106717 731117935682027394 9294 +1 C14H25NO [M + H]+ C14H26NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.997 Lipids and lipid-like molecules 0.985 Fatty Acyls 0.986 Fatty amides 0.974 N-acyl amines 0.976 N-acyl amines 0.976 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 224.201 710 11.827 731133174263859010 731117935581364094 9293 +1 C19H25NO3 [M + Na]+ C19H25NNaO3+ Terpenoids 0.196 Monoterpenoids 0.132 Tropane alkaloids 0.226 Organic acids and derivatives 0.910 Carboxylic acids and derivatives 0.870 Amino acids, peptides, and analogues 0.547 Amino acids and derivatives 0.547 Amino acids and derivatives 0.547 Organic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 338.173 710 11.827 731133104919430605 731117935719776134 9296 +1 C15H18O3 [M + H]+ C15H19O3+ Terpenoids 0.594 Sesquiterpenoids 0.484 Naphthoquinones 0.125 Benzenoids 0.937 Phenol ethers 0.840 Anisoles 0.853 Anisoles 0.853 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 247.133 710 11.828 731133094312035686 731117935858188178 9299 +1 C24H32O7 [M + H3N + H]+ C24H36NO7+ Shikimates and Phenylpropanoids 0.999 Lignans 0.999 Furanoid lignans 0.952 Lignans, neolignans and related compounds 0.924 Furanoid lignans 0.938 Tetrahydrofuran lignans 0.813 7,7'-epoxylignans 0.904 7,7'-epoxylignans 0.904 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 450.249 710 11.828 731133108316816867 731117935904325526 9300 +1 C15H20O4 [M + H]+ C15H21O4+ Shikimates and Phenylpropanoids 0.561 Phenylpropanoids (C6-C3) 0.537 Cinnamic acids and derivatives 0.238 Benzenoids 0.983 Phenol ethers 0.956 Anisoles 0.941 Anisoles 0.941 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 265.144 710 11.828 731133139035899448 731117935820439438 9298 +1 C36H41NO4S [M + Na]+ C36H41NNaO4S+ Alkaloids 0.570 Tyrosine alkaloids 0.515 Isoquinoline alkaloids 0.232 Benzenoids 0.880 Benzene and substituted derivatives 0.678 Benzene and substituted derivatives 0.678 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 606.266 710 11.828 731133104432891317 731117935946268570 9301 +1 C19H25NO3 [M + H]+ C19H26NO3+ Alkaloids 0.997 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 316.192 710 11.828 731133176885299030 731117935988211614 9302 +1 C23H26O7 [M + K]+ C23H26KO7+ Shikimates and Phenylpropanoids 0.941 Lignans 0.918 Furanoid lignans 0.329 Lignans, neolignans and related compounds 0.562 Lignans, neolignans and related compounds 0.562 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organooxygen compounds; Lignans, neolignans and related compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 453.132 710 11.829 731133156773611125 731117936084680614 9304 +1 C24H32O7 [M + H]+ C24H33O7+ Shikimates and Phenylpropanoids 0.999 Lignans 0.999 Furanoid lignans 0.951 Lignans, neolignans and related compounds 0.927 Furanoid lignans 0.943 Tetrahydrofuran lignans 0.819 7,7'-epoxylignans 0.904 7,7'-epoxylignans 0.904 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 433.223 710 11.829 731133112527898098 731117936126623658 9305 +1 C35H38N2O6 [M + H]+ C35H39N2O6+ Alkaloids 0.990 Lysine alkaloids 0.385 Piperidine alkaloids 0.398 Organic acids and derivatives 0.955 Carboxylic acids and derivatives 0.940 Amino acids, peptides, and analogues 0.774 Amino acids and derivatives 0.774 Amino acids and derivatives 0.774 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 583.281 710 11.829 731133142961768008 731117936176955310 9306 +1 C25H33NO7 [M + H]+ C25H34NO7+ Alkaloids 0.752 Tyrosine alkaloids 0.935 Isoquinoline alkaloids 0.559 Benzenoids 0.987 Phenol ethers 0.868 Anisoles 0.884 Anisoles 0.884 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 460.233 710 11.829 731133178919536491 731117936218898354 9307 +1 C24H32O7 [M + Na]+ C24H32NaO7+ Shikimates and Phenylpropanoids 1.000 Lignans 1.000 Dibenzocyclooctadienes lignans 0.981 Phenylpropanoids and polyketides 0.372 Tannins 0.744 Hydrolyzable tannins 0.781 Hydrolyzable tannins 0.781 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Tannins; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Dibenzocyclooctadiene lignans; Acetals; Hydrolyzable tannins; Phenol ethers; Benzenoids; Furanoid lignans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 455.204 710 11.829 731133139677627972 731117936265035702 9308 +1 C24H32O7 [M - H2O + H]+ C24H31O6+ Shikimates and Phenylpropanoids 0.998 Lignans 0.999 Furanoid lignans 0.933 Lignans, neolignans and related compounds 0.940 Furanoid lignans 0.893 Tetrahydrofuran lignans 0.668 7,7'-epoxylignans 0.804 7,7'-epoxylignans 0.804 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Acetals; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 415.212 710 11.830 731133150238885471 731117936340533182 9310 +1 C14H15O2 [M + H]+ C14H16O2+ Terpenoids 0.297 Naphthalenes 0.172 Naphthoquinones 0.117 Benzenoids 0.995 Phenol ethers 0.901 Anisoles 0.915 Anisoles 0.915 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 216.115 710 11.830 731133159546046080 731117936302784442 9309 +1 C26H28N2O8 [M + K]+ C26H28KN2O8+ Amino acids and Peptides 0.371 Tyrosine alkaloids 0.064 Pyridine alkaloids 0.022 Benzenoids 0.996 Phenol ethers 0.828 Anisoles 0.744 Anisoles 0.744 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 535.148 710 11.830 731133166978352846 731117936453779402 9313 +1 C25H28N4O3 [M + K]+ C25H28KN4O3+ Alkaloids 0.819 Tryptophan alkaloids 0.768 Carboline alkaloids 0.172 Benzenoids 0.952 Benzene and substituted derivatives 0.586 Benzene and substituted derivatives 0.586 Organic compounds; Organoheterocyclic compounds; Pyrroles; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 471.178 710 11.830 731133182866376617 731117936416030662 9312 +1 C16H28O2 [M + H]+ C16H29O2+ Fatty acids 0.956 Fatty Acids and Conjugates 0.417 Unsaturated fatty acids 0.385 Lipids and lipid-like molecules 0.612 Lipids and lipid-like molecules 0.612 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 253.216 710 11.830 731133108547503598 731117936495722446 9314 +2 C25H36O6 [M + H3N + H]+ C25H40NO6+ Terpenoids 0.662 Diterpenoids 0.330 Lupane triterpenoids 0.066 Phenylpropanoids and polyketides 0.952 Cinnamic acids and derivatives 0.984 Hydroxycinnamic acids and derivatives 0.973 Coumaric acids and derivatives 0.956 Coumaric acids and derivatives 0.956 Organic compounds; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alcohols and polyols; Phenols; Catechols; Prenol lipids; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Benzenediols; Hydroxycinnamic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 450.286 710 11.830 731133176226793285 731117936617357274 9317 +1 C16H26O [M + H]+ C16H27O+ Fatty acids 0.712 Fatty acyls 0.513 Fatty aldehydes 0.480 Organic oxygen compounds 0.976 Organooxygen compounds 0.961 Carbonyl compounds 0.796 Ketones 0.500 Ketones 0.500 Organic compounds; Ketones; Organooxygen compounds; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 235.206 710 11.830 731133183625545663 731117936537665490 9315 +1 C19H22O5 [M + H]+ C19H23O5+ Shikimates and Phenylpropanoids 0.625 Aromatic polyketides 0.553 Strobilurins and derivatives 0.100 Benzenoids 0.975 Phenol ethers 0.585 Anisoles 0.564 Anisoles 0.564 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organooxygen compounds; Acetals; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Vinylogous esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 331.154 710 11.830 731133202306975838 731117936697049058 9319 +1 C14H12O4 [M + H]+ C14H13O4+ Shikimates and Phenylpropanoids 0.865 Naphthalenes 0.448 Naphthoquinones 0.218 Benzenoids 0.990 Phenol ethers 0.863 Anisoles 0.866 Anisoles 0.866 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 245.081 710 11.831 731133114000098813 731117936734797798 9320 +3 C24H21ClN2O9 [M + H]+ C24H22ClN2O9+ Shikimates and Phenylpropanoids 0.158 Coumarins 0.072 Simple coumarins 0.119 Benzenoids 0.998 Phenol ethers 0.824 Anisoles 0.662 Anisoles 0.662 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Azoles; Carboxylic acid amides; Aryl chlorides; Carboxylic acid derivatives; Chlorobenzenes; Monocarboxylic acids and derivatives; Carboxylic acid esters; Organochlorides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 517.101 710 11.831 731133189690509290 731117936772546538 9321 +1 C18H19NO3 [M + H]+ C18H20NO3+ Alkaloids 0.823 Lysine alkaloids 0.847 Piperidine alkaloids 0.889 Organoheterocyclic compounds 1.000 Benzodioxoles 0.995 Benzodioxoles 0.995 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 298.144 710 11.832 731133191242401780 731117936852238322 9323 +1 C25H36O6 [M + H]+ C25H37O6+ Terpenoids 0.787 Diterpenoids 0.308 Lupane triterpenoids 0.082 Phenylpropanoids and polyketides 0.941 Cinnamic acids and derivatives 0.982 Hydroxycinnamic acids and derivatives 0.970 Coumaric acids and derivatives 0.954 Coumaric acids and derivatives 0.954 Organic compounds; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alcohols and polyols; Phenols; Catechols; Prenol lipids; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Benzenediols; Hydroxycinnamic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 433.259 710 11.832 731133197030541334 731117936894181366 9324 +1 C23H26O7 [M + Na]+ C23H26NaO7+ Shikimates and Phenylpropanoids 0.986 Lignans 0.995 Dibenzocyclooctadienes lignans 0.541 Lignans, neolignans and related compounds 0.867 Lignans, neolignans and related compounds 0.867 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Benzodioxoles; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Lignans, neolignans and related compounds; Acetals; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 437.158 710 11.832 731133197919733793 731117936814489582 9322 +1 C21H18O5 [M + H]+ C21H19O5+ Shikimates and Phenylpropanoids 0.900 Diazotetronic acids and derivatives 0.253 Pulvinones 0.255 Benzenoids 0.987 Benzene and substituted derivatives 0.558 Benzene and substituted derivatives 0.558 Organic compounds; Organoheterocyclic compounds; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 351.123 710 11.834 731133171701139232 731117937150033930 9330 +1 C11H14O4 [M + H]+ C11H15O4+ Polyketides 0.845 Phloroglucinols 0.874 Acyl phloroglucinols 0.788 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbonyl compounds 0.942 Ketones 0.855 Alkyl-phenylketones 0.750 Organic compounds; Ketones; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Benzoyl derivatives; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl ketones; Aryl alkyl ketones; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Phenylketones; Alkyl-phenylketones; Organic oxygen compounds; Phenoxy compounds; Chemical entities 211.097 710 11.834 731133201547806790 731117937024204798 9327 +1 C23H26O7 [M + H]+ C23H27O7+ Shikimates and Phenylpropanoids 0.994 Lignans 0.996 Furofuranoid lignans 0.598 Lignans, neolignans and related compounds 0.890 Furanoid lignans 0.733 Furofuran lignans 0.661 Furofuran lignans 0.661 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Furofurans; Furofuran lignans; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 415.176 710 11.834 731133219868526871 731117937066147842 9328 +1 C23H26O7 [M + H3N + H]+ C23H30NO7+ Shikimates and Phenylpropanoids 0.986 Lignans 0.969 Furofuranoid lignans 0.574 Lignans, neolignans and related compounds 0.780 Furanoid lignans 0.660 Furofuran lignans 0.657 Furofuran lignans 0.657 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Carbonyl compounds; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 432.202 710 11.834 731133232824732008 731117937108090886 9329 +1 C22H33NO4 [M + H]+ C22H34NO4+ Alkaloids 0.475 Lysine alkaloids 0.391 Piperidine alkaloids 0.622 Lipids and lipid-like molecules 0.779 Fatty Acyls 0.826 Fatty amides 0.809 N-acyl amines 0.758 N-acyl amines 0.758 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 376.249 710 11.834 731133161710306988 731117937187782670 9331 +1 C32H38N2O6 [M + Na]+ C32H38N2NaO6+ Alkaloids 0.896 Lysine alkaloids 0.319 Piperidine alkaloids 0.257 Organic acids and derivatives 0.951 Carboxylic acids and derivatives 0.919 Amino acids, peptides, and analogues 0.643 Amino acids and derivatives 0.643 Amino acids and derivatives 0.643 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 569.265 710 11.835 731133179888420743 731117937229725714 9332 +1 C24H24N2O4 [M + K]+ C24H24KN2O4+ Alkaloids 0.745 Tryptophan alkaloids 0.114 Isoquinoline alkaloids 0.058 Organoheterocyclic compounds 0.924 Indoles and derivatives 0.507 Indoles 0.554 3-alkylindoles 0.586 3-alkylindoles 0.586 Organic compounds; Organoheterocyclic compounds; Pyrroles; Alkyl aryl ethers; Anisoles; Indoles and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Indoles; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; 3-alkylindoles; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 443.136 710 11.836 731133183428413364 731117937271668758 9333 +1 C13H16O5 [M + H]+ C13H17O5+ Polyketides 0.932 Phloroglucinols 0.967 Acyl phloroglucinols 0.820 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbonyl compounds 0.985 Ketones 0.921 Alkyl-phenylketones 0.940 Organic compounds; Ketones; Acetophenones; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl ketones; Aryl alkyl ketones; Vinylogous acids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Phenylketones; Alkyl-phenylketones; Organic oxygen compounds; Phenoxy compounds; Chemical entities 253.107 710 11.836 731133214529177800 731117937309417498 9334 +1 C22H22O6 [M + H]+ C22H23O6+ Shikimates and Phenylpropanoids 0.997 Lignans 0.821 Furofuranoid lignans 0.085 Lignans, neolignans and related compounds 0.752 Lignans, neolignans and related compounds 0.752 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 2-arylbenzofuran flavonoids; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 383.149 710 11.837 731133205633058946 731117937351360542 9335 +1 C39H50N2O6 [M + H]+ C39H51N2O6+ Alkaloids 0.448 Lysine alkaloids 0.161 Piperidine alkaloids 0.346 Organic acids and derivatives 0.985 Carboxylic acids and derivatives 0.956 Amino acids, peptides, and analogues 0.586 Amino acids and derivatives 0.582 Amino acids and derivatives 0.582 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 643.375 710 11.838 731133211035322557 731117937431052326 9337 +1 C14H12O3 [M + H]+ C14H13O3+ Shikimates and Phenylpropanoids 0.845 Styrylpyrones 0.690 Kavalactones and derivatives 0.692 Organoheterocyclic compounds 0.994 Benzodioxoles 0.989 Benzodioxoles 0.989 Organic compounds; Organoheterocyclic compounds; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 229.086 710 11.838 731133217565853940 731117937389109282 9336 +1 C39H50N2O6 [M + Na]+ C39H50N2NaO6+ Alkaloids 0.731 Tyrosine alkaloids 0.707 Isoquinoline alkaloids 0.300 Benzenoids 0.955 Phenol ethers 0.598 Phenol ethers 0.598 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 665.357 710 11.838 731133218413103370 731117937464606762 9338 +1 C32H38N2O6 [M + H]+ C32H39N2O6+ Alkaloids 0.297 Lysine alkaloids 0.102 Piperidine alkaloids 0.241 Organic acids and derivatives 0.988 Carboxylic acids and derivatives 0.970 Amino acids, peptides, and analogues 0.505 Amino acids and derivatives 0.506 Amino acids and derivatives 0.506 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 547.281 710 11.838 731133315142142924 731117937506549806 9339 +1 C19H27N3O6 [M + Na]+ C19H27N3NaO6+ Alkaloids 0.729 Histidine alkaloids 0.109 Imidazole alkaloids 0.109 Benzenoids 0.653 Phenol ethers 0.802 Anisoles 0.727 Anisoles 0.727 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 416.179 710 11.840 731133196736940043 731117937623990330 9342 +1 C36H38N2O6 [M + H]+ C36H39N2O6+ Alkaloids 0.900 Tyrosine alkaloids 0.538 Isoquinoline alkaloids 0.306 Organic acids and derivatives 0.882 Carboxylic acids and derivatives 0.801 Amino acids, peptides, and analogues 0.555 Amino acids and derivatives 0.556 Amino acids and derivatives 0.556 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 595.281 711 11.844 731133290836150999 731117937774985290 9346 +1 C37H45N3O6 [M + H]+ C37H46N3O6+ Alkaloids 0.957 Tyrosine alkaloids 0.199 Piperidine alkaloids 0.159 Organic acids and derivatives 0.956 Carboxylic acids and derivatives 0.946 Amino acids, peptides, and analogues 0.823 Amino acids and derivatives 0.823 Amino acids and derivatives 0.823 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 628.339 711 11.847 731133208489379985 731117937816928334 9347 +1 C32H36N2O6 [M + H]+ C32H37N2O6+ Alkaloids 0.459 Lysine alkaloids 0.175 Piperidine alkaloids 0.212 Organic acids and derivatives 0.989 Carboxylic acids and derivatives 0.972 Amino acids, peptides, and analogues 0.632 Amino acids and derivatives 0.633 Amino acids and derivatives 0.633 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 545.265 711 11.849 731133349589961846 731117937858871378 9348 +1 C33H36N2O6 [M + Na]+ C33H36N2NaO6+ Alkaloids 0.740 Tyrosine alkaloids 0.733 Isoquinoline alkaloids 0.466 Benzenoids 0.994 Phenol ethers 0.653 Anisoles 0.501 Anisoles 0.501 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 579.248 711 11.849 731133201837213779 731117937896620118 9349 +1 C33H36N2O6 [M + H]+ C33H37N2O6+ Alkaloids 0.944 Lysine alkaloids 0.789 Piperidine alkaloids 0.935 Organoheterocyclic compounds 1.000 Benzodioxoles 0.994 Benzodioxoles 0.994 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 557.265 711 11.849 731133388362108300 731117937934368858 9350 +1 C27H22O6 [M + H]+ C27H23O6+ Shikimates and Phenylpropanoids 0.994 Isoflavonoids 0.313 Oligomeric stibenes 0.289 Phenylpropanoids and polyketides 0.878 Coumarins and derivatives 0.535 Coumarins and derivatives 0.535 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Benzopyrans; Alkyl aryl ethers; Phenols; Coumarins and derivatives; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Pyranones and derivatives; Benzene and substituted derivatives; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 443.150 711 11.849 731133388018175356 731117938022449246 9351 +1 C20H25NO3 [M + H]+ C20H26NO3+ Alkaloids 0.633 Lysine alkaloids 0.856 Piperidine alkaloids 0.942 Organoheterocyclic compounds 0.998 Benzodioxoles 0.996 Benzodioxoles 0.996 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 328.191 711 11.852 731133391046462871 731117938064392290 9353 +1 C19H18O3 [M + H]+ C19H19O3+ Shikimates and Phenylpropanoids 0.980 Flavonoids 0.353 Isoflavones 0.126 Phenylpropanoids and polyketides 0.795 Flavonoids 0.417 Flavones 0.502 Flavones 0.502 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Chromones; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Flavones; Benzene and substituted derivatives; Benzenoids; 2-arylbenzofuran flavonoids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 295.133 711 11.853 731133180706310034 731117938106335334 9354 +1 C21H21O5 [M + H]+ C21H22O5+ Shikimates and Phenylpropanoids 0.998 Lignans 0.755 Furanoid lignans 0.196 Organoheterocyclic compounds 0.968 Benzodioxoles 0.911 Benzodioxoles 0.911 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 354.147 711 11.854 731133210007718044 731117938148278378 9355 +1 C20H22O4 [M + H]+ C20H23O4+ Shikimates and Phenylpropanoids 0.995 Lignans 0.956 Furanoid lignans 0.463 Lignans, neolignans and related compounds 0.604 Lignans, neolignans and related compounds 0.604 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 327.160 711 11.854 731133210108381350 731117938190221422 9356 +1 C12H12O3 [M + H]+ C12H13O3+ Shikimates and Phenylpropanoids 0.723 Styrylpyrones 0.413 Kavalactones and derivatives 0.414 Benzenoids 0.986 Phenol ethers 0.902 Anisoles 0.883 Anisoles 0.883 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 205.086 711 11.855 731133186427340752 731117938236358770 9357 +1 C33H38N2O7 [M + H]+ C33H39N2O7+ Alkaloids 0.200 Tyrosine alkaloids 0.206 Isoquinoline alkaloids 0.158 Organoheterocyclic compounds 0.968 Benzodioxoles 0.730 Benzodioxoles 0.730 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzenoids; Amines; Aralkylamines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 575.276 711 11.855 731133216127207657 731117938274107510 9358 +1 C20H20O5 [M + H]+ C20H21O5+ Shikimates and Phenylpropanoids 1.000 Lignans 0.980 Furanoid lignans 0.622 Lignans, neolignans and related compounds 0.777 Lignans, neolignans and related compounds 0.777 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 2-arylbenzofuran flavonoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 341.139 711 11.856 731133201078044728 731117938316050554 9359 +1 C16H19NO3 [M + H]+ C16H20NO3+ Alkaloids 0.195 Phenylpropanoids (C6-C3) 0.399 Cinnamic acid amides 0.068 Organoheterocyclic compounds 0.996 Benzodioxoles 0.994 Benzodioxoles 0.994 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 274.144 711 11.856 731133215279958238 731117938353799294 9360 +1 C35H45N3O7 [M + H]+ C35H46N3O7+ Polyketides 0.489 Macrolides 0.098 Indole diketopiperazine alkaloids (L-Trp, L-Pro) 0.086 Organic acids and derivatives 0.960 Carboxylic acids and derivatives 0.902 Amino acids, peptides, and analogues 0.738 Amino acids and derivatives 0.735 Amino acids and derivatives 0.735 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alcohols and polyols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 620.334 711 11.856 731133220996794681 731117938450268290 9361 +1 C21H22O5 [M + H]+ C21H23O5+ Shikimates and Phenylpropanoids 0.999 Lignans 0.993 Furanoid lignans 0.763 Lignans, neolignans and related compounds 0.760 Lignans, neolignans and related compounds 0.760 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 355.154 711 11.858 731133232354969948 731117938504794246 9363 +1 C34H40N2O7 [M + K]+ C34H40KN2O7+ Alkaloids 0.642 Tryptophan alkaloids 0.165 Cytochalasan alkaloids 0.096 Organoheterocyclic compounds 0.992 Tetrapyrroles and derivatives 0.896 Tetrapyrroles and derivatives 0.896 Organic compounds; Organoheterocyclic compounds; Pyrroles; Ketones; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Tetrapyrroles and derivatives; Carbonyl compounds; Substituted pyrroles; Methyl esters; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 627.246 711 11.858 731133276147698291 731117938550931594 9364 +1 C24H44NO9P [M + H]+ C24H45NO9P+ Fatty acids 1.000 Glycerophospholipids 1.000 Glycerophosphoserines 1.000 Lipids and lipid-like molecules 0.995 Glycerophospholipids 1.000 Glycerophosphoserines 1.000 Phosphatidylserines 0.728 Phosphatidylserines 0.728 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Amino acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Monoalkylamines; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Phosphoethanolamines; Phosphatidylserines; Lysophosphatidylserines; Secondary alcohols; 1-acyl-glycerol-3-phosphoserines; Carbonyl compounds; Tricarboxylic acids and derivatives; Glycerophosphoserines; Alpha amino acids; Amines; Primary amines; Alkyl phosphates; Dialkyl phosphates; Fatty Acyls; Organic oxides; L-alpha-amino acids; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 522.283 711 11.858 731133201761716305 731117938592874638 9365 +1 C20H18O4 [M + H]+ C20H19O4+ Shikimates and Phenylpropanoids 0.999 Lignans 0.778 2-arylbenzofurans 0.068 Lignans, neolignans and related compounds 0.767 Lignans, neolignans and related compounds 0.767 Organic compounds; Organoheterocyclic compounds; Furans; Ethers; Phenylpropanoids and polyketides; Benzodioxoles; Benzofurans; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Benzenoids; 2-arylbenzofuran flavonoids; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 323.128 712 11.859 731133280048401033 731117938639011986 9366 +1 C15H19NO [M + H]+ C15H20NO+ Alkaloids 0.987 Lysine alkaloids 0.891 Piperidine alkaloids 0.692 Organoheterocyclic compounds 0.755 Piperidines 0.795 Piperidines 0.795 Organic compounds; Organoheterocyclic compounds; Piperidines; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 230.154 712 11.862 731133219415542033 731117938685149334 9367 +1 C15H22O2 [M + H]+ C15H23O2+ Terpenoids 0.989 Sesquiterpenoids 0.926 Humulane sesquiterpenoids 0.106 Lipids and lipid-like molecules 0.689 Prenol lipids 0.754 Prenol lipids 0.754 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organooxygen compounds; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 235.170 712 11.865 731133220111796525 731117938731286682 9368 +1 C34H52N2O4 [M + H]+ C34H53N2O4+ Amino acids and Peptides 0.151 Linear polyketides 0.201 Piperidine alkaloids 0.351 Lipids and lipid-like molecules 0.738 Fatty Acyls 0.535 Fatty amides 0.556 N-acyl amines 0.575 N-acyl amines 0.575 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 553.401 712 11.865 731133205385594999 731117938773229726 9369 +1 C34H40N2O7 [M - H2O + H]+ C34H39N2O6+ Alkaloids 0.790 Tyrosine alkaloids 0.407 Isoquinoline alkaloids 0.423 Organoheterocyclic compounds 0.998 Benzodioxoles 0.953 Benzodioxoles 0.953 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Piperidines; Ethers; Organic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Acetals; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 571.281 712 11.865 731133270724463166 731117938823561378 9370 +1 C25H32O8 [M + H3N + H]+ C25H36NO8+ Shikimates and Phenylpropanoids 0.998 Lignans 0.999 Furanoid lignans 0.908 Lignans, neolignans and related compounds 0.920 Furanoid lignans 0.832 Tetrahydrofuran lignans 0.606 7,7'-epoxylignans 0.652 7,7'-epoxylignans 0.652 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Acetals; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 7,7'-epoxylignans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 478.244 712 11.865 731133300411747077 731117938865504422 9371 +1 C21H24O6 [M + H]+ C21H25O6+ Shikimates and Phenylpropanoids 0.878 Lignans 0.795 Furanoid lignans 0.246 Organoheterocyclic compounds 0.985 Benzodioxoles 0.963 Benzodioxoles 0.963 Organic compounds; Organoheterocyclic compounds; Ketones; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Benzenoids; Cyclic ketones; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 373.164 712 11.866 731133336910580798 731117938945196206 9373 +1 C33H38N2O6 [M + H]+ C33H39N2O6+ Alkaloids 0.981 Lysine alkaloids 0.977 Piperidine alkaloids 0.995 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 559.280 712 11.866 731133307789527936 731117938982944946 9374 +1 C17H27N3O3 [M + Na]+ C17H27N3NaO3+ Alkaloids 0.970 Tyrosine alkaloids 0.119 Isoquinoline alkaloids 0.123 Benzenoids 0.984 Benzene and substituted derivatives 0.845 Methoxybenzenes 0.874 Dimethoxybenzenes 0.548 Dimethoxybenzenes 0.548 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 344.194 712 11.867 731133230421395780 731117939112968382 9377 +1 C29H39N5O5 [M + Na]+ C29H39N5NaO5+ Amino acids and Peptides 0.758 Oligopeptides 0.584 Cyclic peptides 0.213 Organic acids and derivatives 0.991 Carboxylic acids and derivatives 0.978 Amino acids, peptides, and analogues 0.804 Amino acids and derivatives 0.790 Alpha amino acids and derivatives 0.593 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 560.284 712 11.867 731133260452612615 731117939075219642 9376 +1 C23H28O6 [M + H]+ C23H29O6+ Shikimates and Phenylpropanoids 0.999 Lignans 0.999 Furanoid lignans 0.948 Lignans, neolignans and related compounds 0.932 Furanoid lignans 0.788 Tetrahydrofuran lignans 0.544 7,7'-epoxylignans 0.674 7,7'-epoxylignans 0.674 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Acetals; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 401.197 712 11.867 731133423141277394 731117939029082294 9375 +1 C24H30O7 [M + H3N + H]+ C24H34NO7+ Shikimates and Phenylpropanoids 0.980 Lignans 0.884 Furanoid lignans 0.258 Benzenoids 0.998 Benzene and substituted derivatives 0.896 Methoxybenzenes 0.905 Dimethoxybenzenes 0.799 Dimethoxybenzenes 0.799 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 448.234 712 11.867 731133374906780951 731117939159105730 9378 +1 C15H25NO [M + H]+ C15H26NO+ Alkaloids 0.777 Lysine alkaloids 0.919 Piperidine alkaloids 0.881 Organoheterocyclic compounds 0.931 Piperidines 0.928 N-acylpiperidines 0.895 N-acylpiperidines 0.895 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 236.201 712 11.867 731133205989574797 731117939238797514 9380 +1 C19H21O5 [M + H]+ C19H22O5+ Shikimates and Phenylpropanoids 0.919 Phenylpropanoids (C6-C3) 0.228 Cinnamoyl phenols 0.143 Benzenoids 1.000 Benzene and substituted derivatives 0.817 Methoxybenzenes 0.901 Dimethoxybenzenes 0.886 Dimethoxybenzenes 0.886 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 330.147 712 11.867 731133287119997644 731117939196854470 9379 +1 C25H32O8 [M + Na]+ C25H32NaO8+ Shikimates and Phenylpropanoids 0.987 Lignans 0.989 Furanoid lignans 0.615 Lignans, neolignans and related compounds 0.855 Furanoid lignans 0.666 Furanoid lignans 0.666 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 483.199 712 11.868 731133251686517211 731117939284934862 9381 +3 C16H19N7O3 [M + H]+ C16H20N7O3+ Alkaloids 0.408 Pseudoalkaloids (transamidation) 0.157 Cyclamides 0.133 Benzenoids 0.807 Benzenoids 0.807 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Benzenoids; Amines; Primary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 358.163 712 11.869 731133327557282827 731117939331072210 9382 +1 C22H26O5 [M + H]+ C22H27O5+ Shikimates and Phenylpropanoids 0.998 Lignans 0.980 Furanoid lignans 0.803 Lignans, neolignans and related compounds 0.734 Furanoid lignans 0.685 Furanoid lignans 0.685 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 371.186 712 11.869 731133244132575657 731117939419152602 9384 +1 C21H26O4 [M + H]+ C21H27O4+ Shikimates and Phenylpropanoids 0.986 Lignans 0.961 Furanoid lignans 0.488 Lignans, neolignans and related compounds 0.714 Dibenzylbutane lignans 0.527 Dibenzylbutane lignans 0.527 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 343.191 712 11.869 731133262000310802 731117939373015254 9383 +1 C23H33NO4S [M + H]+ C23H34NO4S+ Alkaloids 0.477 Lysine alkaloids 0.405 Piperidine alkaloids 0.337 Lipids and lipid-like molecules 0.726 Fatty Acyls 0.698 Fatty amides 0.686 N-acyl amines 0.565 N-acyl amines 0.565 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 420.221 712 11.869 731133220074047778 731117939456901342 9385 +1 C38H49N3O6 [M + H]+ C38H50N3O6+ Alkaloids 0.882 Tyrosine alkaloids 0.223 Isoquinoline alkaloids 0.162 Organic acids and derivatives 0.965 Carboxylic acids and derivatives 0.947 Amino acids, peptides, and analogues 0.881 Amino acids and derivatives 0.880 Amino acids and derivatives 0.880 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 644.370 712 11.869 731133355990469799 731117939494650082 9386 +2 C21H21NO6S [M + K]+ C21H21KNO6S+ Alkaloids 0.207 Tyrosine alkaloids 0.105 Isoquinoline alkaloids 0.111 Organoheterocyclic compounds 0.995 Benzodioxoles 0.930 Benzodioxoles 0.930 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 454.071 712 11.870 731133281008896672 731117939532398822 9387 +1 C33H38N2O6 [M + Na]+ C33H38N2NaO6+ Alkaloids 0.843 Tyrosine alkaloids 0.793 Isoquinoline alkaloids 0.379 Organic acids and derivatives 0.687 Carboxylic acids and derivatives 0.647 Amino acids, peptides, and analogues 0.519 Amino acids and derivatives 0.519 Amino acids and derivatives 0.519 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 581.262 712 11.870 731133378983644467 731117939570147562 9388 +3 C28H33FN2O4 [M + H]+ C28H34FN2O4+ Alkaloids 0.947 Ornithine alkaloids 0.605 Tropane alkaloids 0.621 Organic acids and derivatives 0.763 Carboxylic acids and derivatives 0.786 Amino acids, peptides, and analogues 0.738 Amino acids and derivatives 0.739 Amino acids and derivatives 0.739 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Halobenzenes; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Aryl fluorides; Fluorobenzenes; Organofluorides; Carbonyl compounds; Piperidinecarboxylic acids and derivatives; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aryl halides; Aralkylamines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 481.249 712 11.871 731133393680485813 731117939607896302 9389 +1 C25H50N4O4 [M + Na]+ C25H50N4NaO4+ Amino acids and Peptides 0.945 Oligopeptides 0.651 Cyclic peptides 0.234 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.992 Amino acids, peptides, and analogues 0.883 Peptides 0.545 Peptides 0.545 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Valine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 493.370 712 11.871 731133285492607680 731117939649839346 9390 +1 C36H45N3O6 [M + H]+ C36H46N3O6+ Alkaloids 0.925 Lysine alkaloids 0.219 Piperidine alkaloids 0.629 Organic acids and derivatives 0.958 Carboxylic acids and derivatives 0.941 Amino acids, peptides, and analogues 0.501 Amino acids and derivatives 0.501 Amino acids and derivatives 0.501 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 616.339 712 11.872 731133414022860409 731117939687588086 9391 +1 C34H42O13 [M + H]+ C34H43O13+ Polyketides 0.708 Triterpenoids 0.282 Depsides and depsidones 0.326 Benzenoids 0.703 Benzenoids 0.703 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Oxanes; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 659.272 712 11.873 731133348541385824 731117939729531130 9392 +3 C24H19ClN4O2 [M + Na]+ C24H19ClN4NaO2+ Alkaloids 0.973 Tryptophan alkaloids 0.807 Carboline alkaloids 0.356 Organoheterocyclic compounds 0.998 Indoles and derivatives 0.464 Indoles 0.514 Indoles 0.514 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Aryl chlorides; Carboxylic acid derivatives; Organochlorides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Indoles; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 453.109 712 11.873 731133304568302413 731117939771474174 9393 +1 C17H20O13 [M + Na]+ C17H20NaO13+ Shikimates and Phenylpropanoids 0.939 Coumarins 0.468 Simple coumarins 0.323 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.989 Glycosyl compounds 0.878 Phenolic glycosides 0.594 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Sugar acids and derivatives; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Glucuronides; Hydroxy acids and derivatives; Pyranones and derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Beta hydroxy acids and derivatives; Carbonyl compounds; Oxanes; Glucuronic acid derivatives; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; O-glucuronides; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Phenolic glycosides; Organic oxygen compounds; Phenoxy compounds; Chemical entities 455.079 712 11.874 731133270191786547 731117939863748870 9395 +1 C24H30O7 [M + Na]+ C24H30NaO7+ Shikimates and Phenylpropanoids 0.980 Lignans 0.952 Furanoid lignans 0.548 Lignans, neolignans and related compounds 0.608 Lignans, neolignans and related compounds 0.608 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organooxygen compounds; Lignans, neolignans and related compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 453.189 712 11.875 731133386243984742 731117939905691914 9396 +1 C16H23NO [M + H]+ C16H24NO+ Alkaloids 0.385 Ornithine alkaloids 0.237 Cinnamic acid amides 0.162 Organoheterocyclic compounds 0.918 Pyrrolidines 0.901 N-acylpyrrolidines 0.554 N-acylpyrrolidines 0.554 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 246.185 713 11.875 731133328488418325 731117939951829262 9397 +1 C20H21FN2O3 [M + H]+ C20H22FN2O3+ Alkaloids 0.873 Tryptophan alkaloids 0.091 Isoquinoline alkaloids 0.038 Organic oxygen compounds 1.000 Organooxygen compounds 0.998 Ethers 0.946 Alkyl aryl ethers 0.635 Alkyl aryl ethers 0.635 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Alkyl aryl ethers; Ethers; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl fluorides; Fluorobenzenes; Organofluorides; Benzene and substituted derivatives; Benzenoids; Amines; Aryl halides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 357.160 713 11.875 731133231063124303 731117939993772306 9398 +1 C24H30O7 [M + K]+ C24H30KO7+ Polyketides 0.708 Lignans 0.444 Depsides and depsidones 0.409 Benzenoids 0.990 Phenol ethers 0.889 Anisoles 0.870 Anisoles 0.870 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 469.163 713 11.876 731133353171897493 731117940073464090 9400 +3 C33H46O17 [M + Na]+ C33H46NaO17+ Shikimates and Phenylpropanoids 0.621 Flavonoids 0.311 Secoiridoid monoterpenoids 0.157 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbohydrates and carbohydrate conjugates 0.989 Glycosyl compounds 0.941 O-glycosyl compounds 0.940 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Carboxylic acid esters; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 737.261 713 11.877 731133395559534038 731117940224459046 9403 +1 C19H31N2O9 [M + Na]+ C19H31N2NaO9+ Alkaloids 0.430 Tyrosine alkaloids 0.191 Phenylethylamines 0.203 Benzenoids 0.758 Phenol ethers 0.807 Anisoles 0.781 Anisoles 0.781 Organic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 454.192 713 11.877 731133424256962288 731117940153155874 9402 +1 C17H16FNO2 [M + Na]+ C17H16FNNaO2+ Alkaloids 0.579 Flavonoids 0.151 Flavanones 0.102 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Ethers 0.666 Alkyl aryl ethers 0.649 Alkyl aryl ethers 0.649 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Alkyl aryl ethers; Ethers; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl fluorides; Fluorobenzenes; Organofluorides; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 308.105 713 11.877 731133334540799003 731117940266402090 9405 +3 C44H71NO9 [M + H]+ C44H72NO9+ Fatty acids 0.935 Spingolipids 0.930 Neutral glycosphingolipids 0.849 Lipids and lipid-like molecules 0.944 Sphingolipids 0.603 Glycosphingolipids 0.611 Neutral glycosphingolipids 0.581 Glycosyl-N-acylsphingosines 0.575 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Sphingolipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Neutral glycosphingolipids; Simple glycosylceramides; Secondary alcohols; Secondary carboxylic acid amides; Fatty acyl glycosides; Carbonyl compounds; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Glycosphingolipids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Glycosyl-N-acylsphingosines; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 758.523 713 11.877 731133424928050942 731117940308345134 9406 +1 C13H24FNO2 [M + Na]+ C13H24FNNaO2+ Alkaloids 0.540 Small peptides 0.049 Aminoacids 0.015 Benzenoids 0.865 Benzene and substituted derivatives 0.715 Halobenzenes 0.711 Fluorobenzenes 0.744 Fluorobenzenes 0.744 Organic compounds; Halobenzenes; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl fluorides; Fluorobenzenes; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 268.168 713 11.877 731133425930489605 731117940346093874 9407 +1 C14H16O3 [M + H]+ C14H17O3+ Shikimates and Phenylpropanoids 0.559 Coumarins 0.467 Simple coumarins 0.253 Benzenoids 0.925 Phenol ethers 0.732 Anisoles 0.699 Anisoles 0.699 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 233.117 713 11.877 731133429172686613 731117940388036918 9408 +1 C16H14O5 [M + H]+ C16H15O5+ Shikimates and Phenylpropanoids 0.966 Styrylpyrones 0.333 Kavalactones and derivatives 0.332 Organoheterocyclic compounds 0.982 Benzodioxoles 0.980 Benzodioxoles 0.980 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Benzodioxoles; Organooxygen compounds; Acetals; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 287.092 713 11.878 731133364261637364 731117940425785658 9409 +1 C26H37NO7 [M + H]+ C26H38NO7+ Polyketides 0.374 Tyrosine alkaloids 0.716 Open-chain polyketides 0.170 Benzenoids 0.803 Phenol ethers 0.647 Anisoles 0.597 Anisoles 0.597 Organic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 476.265 713 11.878 731133272779672148 731117940501283134 9410 +5 C10H11F2N3O5 [M + H]+ C10H12F2N3O5+ Carbohydrates 0.983 Nucleosides 0.975 Pyrimidine nucleosides 0.966 Organoheterocyclic compounds 0.934 Diazines 0.466 Pyrimidines and pyrimidine derivatives 0.494 Pyrimidones 0.611 Pyrimidones 0.611 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Organic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Nucleosides, nucleotides, and analogues; Pyrimidones; Organooxygen compounds; Alkyl fluorides; Organofluorides; Secondary alcohols; Hydropyrimidines; Alkyl halides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 292.073 713 11.878 731133233466460540 731117940539031874 9412 +2 C23H25N3O5 [M + Na]+ C23H25N3NaO5+ Alkaloids 0.356 Coumarins 0.311 Simple coumarins 0.207 Benzenoids 0.984 Phenol ethers 0.537 Phenol ethers 0.537 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 446.168 713 11.878 731133269663304234 731117940614529354 9414 +1 C27H24O6 [M - H2O + H]+ C27H23O5+ Shikimates and Phenylpropanoids 0.990 Flavonoids 0.344 Flavones 0.181 Organoheterocyclic compounds 0.781 Benzopyrans 0.631 1-benzopyrans 0.625 1-benzopyrans 0.625 Organic compounds; Organoheterocyclic compounds; Ketones; Benzopyrans; Alkyl aryl ethers; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Aryl ketones; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 427.154 713 11.878 731133281331858090 731117940576780614 9413 +1 C29H31NO6 [M + H]+ C29H32NO6+ Shikimates and Phenylpropanoids 0.694 Tyrosine alkaloids 0.867 Isoquinoline alkaloids 0.352 Organoheterocyclic compounds 0.903 Benzopyrans 0.651 1-benzopyrans 0.663 1-benzopyrans 0.663 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Phenylpropanoids and polyketides; Organonitrogen compounds; Organooxygen compounds; Pyranones and derivatives; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; 1-benzopyrans; Aralkylamines; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 490.223 713 11.878 731133447304662967 731117940727775570 9416 +1 C34H38N2O6 [M + Na]+ C34H38N2NaO6+ Alkaloids 0.948 Tyrosine alkaloids 0.847 Isoquinoline alkaloids 0.405 Organic acids and derivatives 0.741 Carboxylic acids and derivatives 0.720 Amino acids, peptides, and analogues 0.518 Amino acids and derivatives 0.518 Amino acids and derivatives 0.518 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 593.263 713 11.878 731133249597753797 731117940769718614 9418 +1 C28H28N2O4 [M + H]+ C28H29N2O4+ Shikimates and Phenylpropanoids 0.603 Flavonoids 0.423 Chalcones 0.079 Organoheterocyclic compounds 0.980 Benzopyrans 0.728 1-benzopyrans 0.769 1-benzopyrans 0.769 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Piperidines; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; 1-benzopyrans; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 457.212 713 11.879 731133274025380456 731117940849410398 9420 +1 C13H16O2 [M + H]+ C13H17O2+ Terpenoids 0.381 Phenylpropanoids (C6-C3) 0.785 Cinnamic acids and derivatives 0.500 Benzenoids 0.988 Phenol ethers 0.924 Anisoles 0.925 Anisoles 0.925 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 205.123 713 11.879 731133273056496223 731117940891353442 9421 +1 C27H24O6 [M + Na]+ C27H24NaO6+ Shikimates and Phenylpropanoids 0.676 Flavonoids 0.317 Flavones 0.365 Organoheterocyclic compounds 0.649 Benzopyrans 0.630 1-benzopyrans 0.628 1-benzopyrans 0.628 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Pyranones and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 467.147 713 11.879 731133280195201683 731117940937490790 9422 +1 C18H14O7 [M + H]+ C18H15O7+ Shikimates and Phenylpropanoids 0.702 Coumarins 0.813 Simple coumarins 0.307 Organoheterocyclic compounds 0.981 Benzopyrans 0.896 1-benzopyrans 0.835 1-benzopyrans 0.835 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Pyranones and derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Vinylogous esters; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 343.082 713 11.880 731133278274210430 731117940979433834 9423 +1 C27H24O6 [M + H]+ C27H25O6+ Shikimates and Phenylpropanoids 0.998 Flavonoids 0.258 Oligomeric stibenes 0.229 Organoheterocyclic compounds 0.811 Benzopyrans 0.511 1-benzopyrans 0.503 1-benzopyrans 0.503 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Phenols; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzene and substituted derivatives; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 445.165 713 11.880 731133301510654774 731117941025571182 9424 +1 C17H13O4 [M + H]+ C17H14O4+ Shikimates and Phenylpropanoids 0.997 Flavonoids 0.977 Flavones 0.970 Phenylpropanoids and polyketides 0.980 Flavonoids 0.990 O-methylated flavonoids 0.954 O-methylated flavonoids 0.954 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavones; Benzene and substituted derivatives; Phenol ethers; Benzenoids; O-methylated flavonoids; 1-benzopyrans; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 282.089 713 11.880 731133284846684853 731117941105262966 9426 +1 C21H20O4 [M + H]+ C21H21O4+ Shikimates and Phenylpropanoids 0.999 Lignans 0.975 Furofuranoid lignans 0.246 Lignans, neolignans and related compounds 0.893 Lignans, neolignans and related compounds 0.893 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 2-arylbenzofuran flavonoids; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 337.144 713 11.881 731133301233830688 731117941189149054 9428 +1 C13H14O3 [M + H]+ C13H15O3+ Shikimates and Phenylpropanoids 0.527 Phenylpropanoids (C6-C3) 0.357 Cinnamic acids and derivatives 0.129 Benzenoids 0.967 Phenol ethers 0.852 Anisoles 0.827 Anisoles 0.827 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 219.102 713 11.881 731133306896141156 731117941147206010 9427 +1 C18H17O5 [M + H]+ C18H18O5+ Shikimates and Phenylpropanoids 0.999 Flavonoids 0.603 Pterocarpan 0.101 Phenylpropanoids and polyketides 0.924 Isoflavonoids 0.545 Isoflavonoids 0.545 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Isoflavonoids; 1-benzopyrans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 314.115 713 11.881 731133291490462435 731117941319172490 9431 +1 C13H12O2 [M + H]+ C13H13O2+ Shikimates and Phenylpropanoids 0.342 Coumarins 0.243 Naphthoquinones 0.176 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.673 Alkyl aryl ethers 0.529 Alkyl aryl ethers 0.529 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organooxygen compounds; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 201.091 713 11.881 731133436613381960 731117941273035142 9430 +1 C32H43N5O5 [M + Na]+ C32H43N5NaO5+ Alkaloids 0.729 Tryptophan alkaloids 0.073 Indole diketopiperazine alkaloids (L-Trp, L-Pro) 0.102 Organic acids and derivatives 0.990 Carboxylic acids and derivatives 0.979 Amino acids, peptides, and analogues 0.970 Amino acids and derivatives 0.969 Alpha amino acid amides 0.576 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Piperazines; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Alpha amino acid amides; Diazinanes; Benzenoids; Amines; Tertiary amines; N-alkylpiperazines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 600.316 713 11.882 731133417130839707 731117941361115534 9432 +1 C33H61NO14 [M + H]+ C33H62NO14+ Fatty acids 0.998 Spingolipids 0.844 Neutral glycosphingolipids 0.654 Lipids and lipid-like molecules 0.943 Fatty Acyls 0.936 Fatty acyl glycosides 0.876 Alkyl glycosides 0.709 Alkyl glycosides 0.709 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty acid esters; Monoalkylamines; Carboxylic acid derivatives; Carboxylic acids; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Polyols; Amines; Primary amines; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 696.417 713 11.882 731133423325826787 731117941403058578 9433 +1 C36H42N2O6 [M + H]+ C36H43N2O6+ Alkaloids 0.923 Lysine alkaloids 0.246 Piperidine alkaloids 0.374 Organic acids and derivatives 0.979 Carboxylic acids and derivatives 0.957 Amino acids, peptides, and analogues 0.732 Amino acids and derivatives 0.732 Amino acids and derivatives 0.732 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 599.312 713 11.885 731133403616792097 731117941486944666 9435 +1 C36H42N2O6 [M + Na]+ C36H42N2NaO6+ Shikimates and Phenylpropanoids 0.358 Coumarins 0.292 Isoquinoline alkaloids 0.123 Organoheterocyclic compounds 0.943 Benzopyrans 0.655 1-benzopyrans 0.696 1-benzopyrans 0.696 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 621.293 713 11.885 731133468548812968 731117941520499102 9436 +1 C27H39NO8 [M + H]+ C27H40NO8+ Alkaloids 0.535 Tyrosine alkaloids 0.837 Isoquinoline alkaloids 0.224 Benzenoids 0.770 Benzenoids 0.770 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 506.276 713 11.889 731133307005193076 731117941562442146 9437 +1 C33H36N2O7 [M + H]+ C33H37N2O7+ Shikimates and Phenylpropanoids 0.381 Coumarins 0.384 Simple coumarins 0.081 Benzenoids 0.951 Benzene and substituted derivatives 0.552 Benzene and substituted derivatives 0.552 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 573.261 714 11.893 731133542834131692 731117941658911142 9438 +1 C20H27NO3 [M + H]+ C20H28NO3+ Alkaloids 0.359 Lysine alkaloids 0.131 Piperidine alkaloids 0.302 Lipids and lipid-like molecules 0.649 Fatty Acyls 0.699 Fatty amides 0.664 N-acyl amines 0.599 N-acyl amines 0.599 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 330.207 714 11.898 731133298239097593 731117941755380142 9441 +1 C33H43NO7 [M + H]+ C33H44NO7+ Alkaloids 0.973 Tyrosine alkaloids 0.496 Pyridine alkaloids 0.229 Benzenoids 0.969 Phenols 0.845 Benzenediols 0.507 Benzenediols 0.507 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Benzenediols; Cyclic alcohols and derivatives; Tertiary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 566.312 714 11.898 731133460487360584 731117941801517490 9442 +2 C17H30N2O3 [M + Na]+ C17H30N2NaO3+ Alkaloids 0.537 Lysine alkaloids 0.244 Piperidine alkaloids 0.336 Lipids and lipid-like molecules 0.783 Fatty Acyls 0.828 Fatty amides 0.782 N-acyl amines 0.738 N-acyl amines 0.738 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 333.216 714 11.899 731133345383074902 731117941881209274 9444 +1 C20H27NO3 [M + Na]+ C20H27NNaO3+ Alkaloids 0.683 Lysine alkaloids 0.509 Piperidine alkaloids 0.387 Benzenoids 0.661 Benzenoids 0.661 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 352.189 714 11.899 731133303674915650 731117941923152318 9445 +1 C20H27NO3 [M + K]+ C20H27KNO3+ Amino acids and Peptides 0.450 Tyrosine alkaloids 0.160 Cinnamic acid amides 0.108 Benzenoids 0.802 Phenols 0.622 1-hydroxy-2-unsubstituted benzenoids 0.587 1-hydroxy-2-unsubstituted benzenoids 0.587 Organic compounds; Phenols; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 368.163 714 11.900 731133309978954635 731117942002844102 9447 +1 C27H31NO6 [M + H]+ C27H32NO6+ Alkaloids 0.663 Lysine alkaloids 0.830 Piperidine alkaloids 0.928 Organoheterocyclic compounds 0.995 Benzodioxoles 0.989 Benzodioxoles 0.989 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 466.223 714 11.901 731133506121388471 731117942082535886 9449 +1 C22H34N2O3 [M + H]+ C22H35N2O3+ Alkaloids 0.282 Lysine alkaloids 0.175 Piperidine alkaloids 0.390 Lipids and lipid-like molecules 0.803 Fatty Acyls 0.822 Fatty amides 0.826 N-acyl amines 0.792 N-acyl amines 0.792 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 375.265 714 11.901 731133442103725951 731117942128673234 9450 +4 C16H17ClFN3O2 [M + K]+ C16H17ClFKN3O2+ Alkaloids 0.400 Sesquiterpenoids 0.114 Benzodiazepine alkaloids 0.386 Benzenoids 0.981 Benzene and substituted derivatives 0.972 Halobenzenes 0.978 Chlorobenzenes 0.861 Chlorobenzenes 0.861 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Triazoles; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Aryl chlorides; Aryl fluorides; Carboxylic acid derivatives; Chlorobenzenes; Fluorobenzenes; Monocarboxylic acids and derivatives; Organochlorides; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 376.061 714 11.902 731133327058160641 731117942166421974 9451 +1 C35H40N2O7 [M + H]+ C35H41N2O7+ Shikimates and Phenylpropanoids 0.541 Flavonoids 0.216 Isoquinoline alkaloids 0.127 Organoheterocyclic compounds 0.950 Benzopyrans 0.580 1-benzopyrans 0.548 1-benzopyrans 0.548 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 601.292 714 11.903 731133453013110782 731117942246113758 9453 +1 C15H18O2 [M + Na]+ C15H18NaO2+ Shikimates and Phenylpropanoids 0.648 Sesquiterpenoids 0.240 Bisabolane sesquiterpenoids 0.184 Benzenoids 0.994 Benzene and substituted derivatives 0.952 Benzoyl derivatives 0.670 Benzoyl derivatives 0.670 Organic compounds; Ketones; Ethers; Benzoyl derivatives; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 253.120 714 11.904 731133314303282114 731117942283862498 9454 +4 C18H24N6O3 [M + Na]+ C18H24N6NaO3+ Amino acids and Peptides 0.536 Linear polyketides 0.251 Purine alkaloids 0.075 Organoheterocyclic compounds 0.995 Azoles 0.730 Azoles 0.730 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 395.179 714 11.905 731133465524719751 731117942321611238 9455 +1 C13H14O2 [M + H]+ C13H15O2+ Terpenoids 0.971 Sesquiterpenoids 0.908 Humulane sesquiterpenoids 0.305 Lipids and lipid-like molecules 0.486 Prenol lipids 0.523 Prenol lipids 0.523 Organic compounds; Organoheterocyclic compounds; Prenol lipids; Organooxygen compounds; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 203.107 714 11.905 731133407785930306 731117942363554282 9456 +1 C15H16O2 [M + H]+ C15H17O2+ Terpenoids 0.976 Sesquiterpenoids 0.908 Humulane sesquiterpenoids 0.336 Organoheterocyclic compounds 0.942 Dihydrofurans 0.715 Furanones 0.721 Butenolides 0.750 Butenolides 0.750 Organic compounds; Organoheterocyclic compounds; Lactones; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Furanones; Dihydrofurans; Butenolides; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 229.123 714 11.906 731133465453416570 731117942409691630 9457 +1 C21H22O4 [M + H]+ C21H23O4+ Shikimates and Phenylpropanoids 0.999 Lignans 0.910 Furanoid lignans 0.137 Organoheterocyclic compounds 0.995 Benzopyrans 0.550 1-benzopyrans 0.520 1-benzopyrans 0.520 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Benzodioxoles; Organooxygen compounds; Acetals; Phenol ethers; Benzenoids; 1-benzopyrans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 339.160 714 11.907 731133320166919145 731117942489383414 9459 +1 C11H15NO6 [M + H]+ C11H16NO6+ Amino acids and Peptides 0.493 Cyclic polyketides 0.458 Cyanogenic glycosides 0.070 Benzenoids 0.849 Phenol ethers 0.501 Phenol ethers 0.501 Organic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 258.098 714 11.908 731133322146630644 731117942527132154 9460 +3 C27H32FN3O3 [M + Na]+ C27H32FN3NaO3+ Alkaloids 0.385 Tryptophan alkaloids 0.323 Carboline alkaloids 0.113 Organic acids and derivatives 0.985 Carboxylic acids and derivatives 0.972 Amino acids, peptides, and analogues 0.523 Amino acids and derivatives 0.525 Amino acids and derivatives 0.525 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyridines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Aryl fluorides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Organofluorides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 488.229 714 11.908 731133336394681399 731117942606823938 9462 +2 C8H20N5OP [M + H]+ C8H21N5OP+ Alkaloids 0.707 Histidine alkaloids 0.207 Imidazole alkaloids 0.210 Organoheterocyclic compounds 0.902 Triazines 0.618 1,3,5-triazines 0.638 1,3,5-triazines 0.638 Organic compounds; Organoheterocyclic compounds; Triazines; Organonitrogen compounds; Organooxygen compounds; Amines; 1,3,5-triazines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 234.147 714 11.908 731133313640582072 731117942724264462 9465 +2 C33H38N4O6 [M + H]+ C33H39N4O6+ Alkaloids 0.437 Tryptophan alkaloids 0.124 Carboline alkaloids 0.045 Organoheterocyclic compounds 0.986 Tetrapyrroles and derivatives 0.608 Tetrapyrroles and derivatives 0.608 Organic compounds; Organoheterocyclic compounds; Pyrroles; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Tetrapyrroles and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Substituted pyrroles; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 587.287 714 11.908 731133336046554151 731117942648766982 9463 +1 C15H17O2 [M + H]+ C15H18O2+ Terpenoids 0.986 Sesquiterpenoids 0.947 Humulane sesquiterpenoids 0.700 Organoheterocyclic compounds 0.856 Dihydrofurans 0.586 Furanones 0.554 Butenolides 0.596 Butenolides 0.596 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Furanones; Dihydrofurans; Butenolides; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 230.131 714 11.908 731133350265244801 731117942686515722 9464 +1 C20H12N2O3 [M + H]+ C20H13N2O3+ Alkaloids 0.962 Tyrosine alkaloids 0.952 Isoquinoline alkaloids 0.463 Organoheterocyclic compounds 0.994 Isoquinolines and derivatives 0.704 Isoquinolines and derivatives 0.704 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Pyridines and derivatives; Ketones; Organic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Quinolines and derivatives; Carbonyl compounds; Benzenoids; Isoquinolines and derivatives; Aryl ketones; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 329.092 714 11.908 731133316983442397 731117942803956246 9467 +2 C16H15O7Si [M + H]+ C16H16O7Si+ Shikimates and Phenylpropanoids 0.477 Coumarins 0.241 Simple coumarins 0.152 Benzenoids 0.765 Benzene and substituted derivatives 0.608 Benzene and substituted derivatives 0.608 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acids; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 348.066 715 11.909 731133348746906732 731117942841704986 9468 +1 C28H31NO6 [M + H]+ C28H32NO6+ Alkaloids 0.950 Lysine alkaloids 0.972 Piperidine alkaloids 0.997 Organoheterocyclic compounds 1.000 Benzodioxoles 0.995 Benzodioxoles 0.995 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 478.223 715 11.909 731133471140892861 731117943013671466 9472 +1 C23H37NO9 [M + H]+ C23H38NO9+ Terpenoids 0.694 Sesquiterpenoids 0.780 Drimane sesquiterpenoids 0.378 Organic acids and derivatives 0.991 Carboxylic acids and derivatives 0.990 Amino acids, peptides, and analogues 0.972 Amino acids and derivatives 0.971 Alpha amino acids and derivatives 0.908 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Lactones; Alpha amino acids and derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Amino acids and derivatives; Monoalkylamines; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Amines; Primary amines; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 472.253 715 11.911 731134279148399017 731117943131111990 9475 +1 C20H23NO3 [M + H]+ C20H24NO3+ Alkaloids 0.148 Phenylpropanoids (C6-C3) 0.221 Piperidine alkaloids 0.239 Organoheterocyclic compounds 0.996 Benzodioxoles 0.991 Benzodioxoles 0.991 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 326.176 715 11.911 731133352932822157 731117943252746818 9478 +1 C14H18O [M + H]+ C14H19O+ Terpenoids 0.991 Sesquiterpenoids 0.822 Humulane sesquiterpenoids 0.185 Lipids and lipid-like molecules 0.747 Prenol lipids 0.815 Prenol lipids 0.815 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organooxygen compounds; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 203.143 715 11.912 731133354434383008 731117943298884166 9479 +1 C15H18O2 [M - H2O + H]+ C15H17O+ Terpenoids 0.995 Sesquiterpenoids 0.975 Humulane sesquiterpenoids 0.283 Lipids and lipid-like molecules 0.755 Prenol lipids 0.745 Terpene lactones 0.539 Terpene lactones 0.539 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Terpene lactones; Sesquiterpenoids; Carbonyl compounds; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 213.128 715 11.912 731133356044995761 731117943336632906 9480 +1 C16H12O3 [M + H]+ C16H13O3+ Shikimates and Phenylpropanoids 0.983 Flavonoids 0.286 Chalcones 0.464 Organoheterocyclic compounds 0.993 Benzodioxoles 0.990 Benzodioxoles 0.990 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Phenylpropanoids and polyketides; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 253.086 715 11.912 731133362718133464 731117943374381646 9481 +1 C41H46N2O6 [M + H]+ C41H47N2O6+ Alkaloids 0.995 Lysine alkaloids 0.972 Piperidine alkaloids 0.994 Organoheterocyclic compounds 1.000 Benzodioxoles 0.995 Benzodioxoles 0.995 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 663.343 715 11.912 731133363968036071 731117943412130386 9482 +1 C21H23NO3 [M + H]+ C21H24NO3+ Alkaloids 0.998 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Alkaloids and derivatives 0.573 Alkaloids and derivatives 0.573 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 338.176 715 11.913 731133478900355332 731117943550542430 9485 +5 C9H16F2O6 [M + H]+ C9H17F2O6+ Fatty acids 0.757 Fatty Acids and Conjugates 0.837 Halogenated fatty acids 0.833 Lipids and lipid-like molecules 0.608 Fatty Acyls 0.481 Fatty acids and conjugates 0.381 Halogenated fatty acids 0.544 Halogenated fatty acids 0.544 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organooxygen compounds; Halogenated fatty acids; Alkyl fluorides; Carboxylic acids; Organofluorides; Alpha-halocarboxylic acids and derivatives; Carbonyl compounds; Alkyl halides; Alpha-halocarboxylic acids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 259.098 715 11.913 731133381818994014 731117943663788650 9488 +2 C26H30FN5O3 [M + H]+ C26H31FN5O3+ Alkaloids 0.751 Tryptophan alkaloids 0.031 Pyridine alkaloids 0.016 Organohalogen compounds 1.000 Aryl halides 0.984 Aryl fluorides 0.983 Aryl fluorides 0.983 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Aryl fluorides; Organofluorides; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 480.242 715 11.914 731133387435167090 731117943705731694 9489 +1 C11H20NOS [M + H]+ C11H21NOS+ Amino acids and Peptides 0.206 Linear polyketides 0.219 Primary amides 0.057 Organic acids and derivatives 0.720 Carboxylic acids and derivatives 0.547 Carboxylic acids and derivatives 0.547 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 215.134 715 11.916 731133364542655745 731117943844143738 9492 +1 C15H20O3 [M - H2O + H]+ C15H19O2+ Terpenoids 0.996 Sesquiterpenoids 0.989 Eudesmane sesquiterpenoids 0.326 Lipids and lipid-like molecules 0.903 Prenol lipids 0.903 Terpene lactones 0.685 Sesquiterpene lactones 0.720 Sesquiterpene lactones 0.720 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Terpene lactones; Sesquiterpene lactones; Sesquiterpenoids; Carbonyl compounds; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 231.138 715 11.916 731133364098059504 731117943944807042 9494 +1 C34H46O9 [M + H]+ C34H47O9+ Terpenoids 0.466 Triterpenoids 0.333 Cinnamic acids and derivatives 0.297 Phenylpropanoids and polyketides 0.956 Cinnamic acids and derivatives 0.985 Hydroxycinnamic acids and derivatives 0.985 Coumaric acids and derivatives 0.975 Coumaric acids and derivatives 0.975 Organic compounds; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alcohols and polyols; Phenols; Catechols; Prenol lipids; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Benzenediols; Cyclic alcohols and derivatives; Hydroxycinnamic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 599.323 715 11.921 731133408968724045 731117944167105162 9496 +1 C20H25NO3 [M + H]+ C20H26NO3+ Alkaloids 0.163 Phenylpropanoids (C6-C3) 0.137 Piperidine alkaloids 0.152 Lipids and lipid-like molecules 0.638 Fatty Acyls 0.666 Fatty amides 0.628 N-acyl amines 0.575 N-acyl amines 0.575 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 328.191 715 11.923 731133414702337669 731117944217436814 9497 +1 C15H24O [M - H2O + H]+ C15H23+ Terpenoids 0.995 Sesquiterpenoids 0.964 Caryophyllane sesquiterpenoids 0.153 Lipids and lipid-like molecules 0.857 Prenol lipids 0.861 Sesquiterpenoids 0.699 Sesquiterpenoids 0.699 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 203.180 715 11.924 731133388106255751 731117944301322902 9499 +1 C17H27NO [M + H]+ C17H28NO+ Fatty acids 0.679 Fatty amides 0.342 Primary amides 0.193 Lipids and lipid-like molecules 0.772 Prenol lipids 0.588 Prenol lipids 0.588 Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Acetamides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 262.217 716 11.925 731133380183215432 731117944339071642 9500 +1 C15H23NO [M + H]+ C15H24NO+ Alkaloids 0.980 Lysine alkaloids 0.984 Piperidine alkaloids 0.713 Benzenoids 0.635 Phenols 0.814 1-hydroxy-2-unsubstituted benzenoids 0.839 1-hydroxy-2-unsubstituted benzenoids 0.839 Organic compounds; Organoheterocyclic compounds; Phenols; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 234.186 716 11.928 731133380921412946 731117944385208990 9501 +1 C12H24FNO2 [M + Na]+ C12H24FNNaO2+ Fatty acids 0.524 Monoterpenoids 0.492 Aminoacids 0.219 Lipids and lipid-like molecules 0.629 Fatty Acyls 0.588 Fatty acid esters 0.542 Fatty acid esters 0.542 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organooxygen compounds; Fatty acid esters; Alkyl fluorides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Organofluorides; Carbonyl compounds; Alkyl halides; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 256.167 716 11.929 731133381563141462 731117944422957730 9502 +1 C21H24O6 [M + H]+ C21H25O6+ Shikimates and Phenylpropanoids 0.897 Lignans 0.674 Chalcones 0.189 Organoheterocyclic compounds 0.898 Benzodioxoles 0.942 Benzodioxoles 0.942 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl ketones; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 373.164 716 11.930 731133394435460543 731117944460706470 9503 +1 C43H48N2O7 [M + Na]+ C43H48N2NaO7+ Alkaloids 0.791 Tyrosine alkaloids 0.886 Isoquinoline alkaloids 0.506 Organic acids and derivatives 0.802 Carboxylic acids and derivatives 0.729 Amino acids, peptides, and analogues 0.507 Amino acids and derivatives 0.507 Amino acids and derivatives 0.507 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 727.336 716 11.933 731133401796464151 731117944498455210 9504 +1 C43H48N2O7 [M + H]+ C43H49N2O7+ Alkaloids 0.790 Tyrosine alkaloids 0.364 Piperidine alkaloids 0.525 Organoheterocyclic compounds 0.990 Piperidines 0.919 N-acylpiperidines 0.897 N-acylpiperidines 0.897 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 705.354 716 11.937 731133392912928168 731117944540398254 9505 +1 C18H29N3O4 [M + Na]+ C18H29N3NaO4+ Alkaloids 0.851 Tyrosine alkaloids 0.247 Isoquinoline alkaloids 0.066 Benzenoids 0.966 Phenol ethers 0.949 Anisoles 0.909 Anisoles 0.909 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Dialkyl ethers; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Secondary amines; Aralkylamines; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 374.205 716 11.938 731133418607234737 731117944578146994 9506 +1 C22H28O5 [M + H]+ C22H29O5+ Shikimates and Phenylpropanoids 0.961 Lignans 0.982 Dibenzylbutane lignans 0.184 Lignans, neolignans and related compounds 0.585 Lignans, neolignans and related compounds 0.585 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 373.201 716 11.939 731133439629086558 731117944615895734 9507 +1 C21H20O6 [M + H]+ C21H21O6+ Shikimates and Phenylpropanoids 0.997 Coumarins 0.895 Simple coumarins 0.825 Phenylpropanoids and polyketides 0.943 Isoflavonoids 0.693 Isoflavonoids 0.693 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Coumarins and derivatives; Ethers; Phenylpropanoids and polyketides; Benzodioxoles; Organooxygen compounds; Pyranones and derivatives; Acetals; Phenol ethers; Benzenoids; Isoflavonoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 369.134 717 11.943 731133392183119261 731117944699781822 9509 +1 C22H24O7 [M + Na]+ C22H24NaO7+ Shikimates and Phenylpropanoids 0.983 Flavonoids 0.632 Chalcones 0.674 Organoheterocyclic compounds 0.827 Benzodioxoles 0.830 Benzodioxoles 0.830 Organic compounds; Organoheterocyclic compounds; Styrenes; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Acryloyl compounds; Benzodioxoles; Organooxygen compounds; Enones; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Alpha,beta-unsaturated carbonyl compounds; Aryl ketones; Alpha,beta-unsaturated ketones; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 423.142 717 11.943 731133395676974560 731117944737530562 9510 +1 C11H12O4 [M + H]+ C11H13O4+ Polyketides 0.637 Cyclic polyketides 0.387 2-pyrone derivatives 0.306 Benzenoids 0.633 Phenol ethers 0.653 Anisoles 0.664 Anisoles 0.664 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 209.081 717 11.943 731133411887959651 731117944653644474 9508 +1 C29H28O7 [M + H]+ C29H29O7+ Shikimates and Phenylpropanoids 0.982 Coumarins 0.515 Chalcones 0.146 Organoheterocyclic compounds 0.670 Benzopyrans 0.556 1-benzopyrans 0.518 1-benzopyrans 0.518 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Phenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 489.191 717 11.944 731133443366211466 731117944779473606 9511 +1 C22H24O7 [M + H]+ C22H25O7+ Shikimates and Phenylpropanoids 0.984 Lignans 0.948 Dibenzocyclooctadienes lignans 0.635 Organoheterocyclic compounds 0.927 Benzodioxoles 0.956 Benzodioxoles 0.956 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 401.160 717 11.944 731133396356451819 731117944854971082 9512 +1 C25H33NO3 [M + H]+ C25H34NO3+ Alkaloids 0.997 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 396.254 717 11.946 731133448508428236 731117944896914126 9514 +1 C31H36N2O4 [M + H]+ C31H37N2O4+ Alkaloids 0.803 Pseudoalkaloids (transamidation) 0.404 Cytochalasan alkaloids 0.684 Benzenoids 0.638 Benzenoids 0.638 Organic compounds; Organoheterocyclic compounds; Ketones; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 501.276 717 11.946 731133446671323051 731117944938857170 9515 +1 C35H41N3O6 [M + H]+ C35H42N3O6+ Alkaloids 0.961 Lysine alkaloids 0.787 Piperidine alkaloids 0.909 Organic acids and derivatives 0.992 Carboxylic acids and derivatives 0.979 Amino acids, peptides, and analogues 0.585 Amino acids and derivatives 0.584 Amino acids and derivatives 0.584 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 600.306 717 11.948 731133500538769814 731117944976605910 9516 +1 C38H47N3O6 [M + H]+ C38H48N3O6+ Alkaloids 0.996 Lysine alkaloids 0.785 Piperidine alkaloids 0.737 Organic acids and derivatives 0.992 Carboxylic acids and derivatives 0.987 Amino acids, peptides, and analogues 0.807 Amino acids and derivatives 0.806 Amino acids and derivatives 0.806 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 642.355 717 11.949 731133439801053033 731117945022743258 9517 +1 C19H21NO3 [M + H]+ C19H22NO3+ Alkaloids 0.998 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 312.160 717 11.950 731133417491549862 731117945064686302 9518 +1 C24H44N6O10 [M + Na]+ C24H44N6NaO10+ Carbohydrates 0.959 Aminosugars and aminoglycosides 0.486 Aminoglycosides 0.417 Organic oxygen compounds 1.000 Organooxygen compounds 0.997 Alcohols and polyols 0.730 Secondary alcohols 0.579 Secondary alcohols 0.579 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary alcohols; Carbonyl compounds; Amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 599.303 717 11.951 731133463112994908 731117945102435042 9519 +1 C28H39NO4 [M + H]+ C28H40NO4+ Alkaloids 0.639 Tyrosine alkaloids 0.715 Isoquinoline alkaloids 0.702 Organic nitrogen compounds 1.000 Organonitrogen compounds 1.000 Amines 0.831 Aralkylamines 0.561 Aralkylamines 0.561 Organic compounds; Organoheterocyclic compounds; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 454.296 717 11.952 731133532679721599 731117945186321130 9521 +1 C18H20NO3 [M + H]+ C18H21NO3+ Alkaloids 0.997 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Alkaloids and derivatives 0.524 Alkaloids and derivatives 0.524 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 299.152 717 11.953 731133400131325451 731117945228264174 9522 +1 C32H41N5O5 [M + Na]+ C32H41N5NaO5+ Alkaloids 0.949 Lysine alkaloids 0.904 Piperidine alkaloids 0.929 Organic acids and derivatives 0.989 Carboxylic acids and derivatives 0.983 Amino acids, peptides, and analogues 0.739 Amino acids and derivatives 0.736 Amino acids and derivatives 0.736 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 598.300 717 11.956 731133431529885485 731117945270207218 9523 +1 C36H44N2O6 [M + H]+ C36H45N2O6+ Amino acids and Peptides 0.256 Linear polyketides 0.100 Piperidine alkaloids 0.060 Organoheterocyclic compounds 0.989 Benzodioxoles 0.910 Benzodioxoles 0.910 Organic compounds; Organoheterocyclic compounds; Ketones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 601.328 718 11.958 731133458696392762 731117945320538870 9524 +1 C36H40N2O6 [M + Na]+ C36H40N2NaO6+ Alkaloids 0.987 Tyrosine alkaloids 0.992 Isoquinoline alkaloids 0.868 Organic acids and derivatives 0.507 Carboxylic acids and derivatives 0.608 Amino acids, peptides, and analogues 0.595 Amino acids and derivatives 0.595 Amino acids and derivatives 0.595 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Phenanthrenes and derivatives; Tetralins; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Coumarans; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 619.279 718 11.961 731133439952047987 731117945362481914 9525 +1 C36H40N2O6 [M + H]+ C36H41N2O6+ Alkaloids 0.995 Lysine alkaloids 0.982 Piperidine alkaloids 0.990 Alkaloids and derivatives 0.681 Alkaloids and derivatives 0.681 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 597.297 718 11.963 731133448277741506 731117945412813566 9526 +1 C19H27NO3 [M + H]+ C19H28NO3+ Alkaloids 0.996 Lysine alkaloids 0.998 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.996 Benzodioxoles 0.996 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 318.207 718 11.965 731133398810119680 731117945458950914 9527 +1 C15H22O [M + H]+ C15H23O+ Terpenoids 0.993 Sesquiterpenoids 0.933 Humulane sesquiterpenoids 0.276 Lipids and lipid-like molecules 0.774 Prenol lipids 0.817 Sesquiterpenoids 0.639 Sesquiterpenoids 0.639 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Carbonyl compounds; Cyclic ketones; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 219.175 718 11.966 731133435371867970 731117945500893958 9528 +1 C24H33NO4 [M + H]+ C24H34NO4+ Alkaloids 0.289 Lysine alkaloids 0.225 Piperidine alkaloids 0.296 Organoheterocyclic compounds 0.981 Benzodioxoles 0.841 Benzodioxoles 0.841 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 400.249 718 11.967 731133451779985388 731117945538642698 9529 +1 C32H38N2O6 [M + H]+ C32H39N2O6+ Alkaloids 0.530 Lysine alkaloids 0.303 Piperidine alkaloids 0.636 Organoheterocyclic compounds 0.995 Benzodioxoles 0.993 Benzodioxoles 0.993 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 547.281 718 11.968 731133416363282064 731117945576391438 9530 +1 C32H38N2O6 [M + Na]+ C32H38N2NaO6+ Alkaloids 0.796 Tyrosine alkaloids 0.470 Isoquinoline alkaloids 0.143 Organic acids and derivatives 0.906 Carboxylic acids and derivatives 0.864 Amino acids, peptides, and analogues 0.626 Amino acids and derivatives 0.626 Amino acids and derivatives 0.626 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 569.263 718 11.968 731133404334018092 731117945614140178 9531 +1 C16H13NO2 [M + H]+ C16H14NO2+ Alkaloids 0.471 Flavonoids 0.454 Anthraquinones and anthrones 0.112 Benzenoids 1.000 Phenol ethers 0.959 Anisoles 0.964 Anisoles 0.964 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl ketones; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 252.102 718 11.968 731133449695416281 731117945651888918 9532 +1 C30H59N5O7 [M + H]+ C30H60N5O7+ Amino acids and Peptides 0.620 Oligopeptides 0.466 Cyclic peptides 0.093 Organic acids and derivatives 0.993 Carboxylic acids and derivatives 0.962 Amino acids, peptides, and analogues 0.616 Amino acids and derivatives 0.603 Amino acids and derivatives 0.603 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 602.448 718 11.973 731133450500722660 731117945689637658 9533 +1 C33H41N5O5 [M + Na]+ C33H41N5NaO5+ Alkaloids 0.948 Lysine alkaloids 0.146 Piperidine alkaloids 0.216 Organic acids and derivatives 0.987 Carboxylic acids and derivatives 0.969 Amino acids, peptides, and analogues 0.857 Amino acids and derivatives 0.854 Amino acids and derivatives 0.854 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 610.300 719 11.979 731133541340959437 731117945844826918 9537 +1 C35H42N2O6 [M + Na]+ C35H42N2NaO6+ Alkaloids 0.995 Lysine alkaloids 0.991 Piperidine alkaloids 0.997 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 609.296 719 11.979 731133474521501922 731117945890964266 9538 +1 C23H29NO2 [M + H]+ C23H30NO2+ Alkaloids 0.971 Nicotinic acid alkaloids 0.702 Pyridine alkaloids 0.703 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.613 Alkyl aryl ethers 0.602 Alkyl aryl ethers 0.602 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Alkyl aryl ethers; Lactams; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Pyridinones; Hydropyridines; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 352.228 719 11.981 731133431685074742 731117945966461742 9539 +1 C22H25NO4 [M + Na]+ C22H25NNaO4+ Alkaloids 0.995 Tyrosine alkaloids 0.986 Isoquinoline alkaloids 0.655 Organoheterocyclic compounds 0.974 Tetrahydroisoquinolines 0.584 Tetrahydroisoquinolines 0.584 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Phenol ethers; Benzenoids; Amines; Tetrahydroisoquinolines; Aralkylamines; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 390.168 719 11.985 731133420066852540 731117946004210482 9541 +2 C43H50N2O7 [M + Na]+ C43H50N2NaO7+ Alkaloids 0.681 Tyrosine alkaloids 0.595 Isoquinoline alkaloids 0.228 Benzenoids 0.906 Phenol ethers 0.543 Phenol ethers 0.543 Organic compounds; Organoheterocyclic compounds; Ketones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 729.351 719 11.985 731133422067535560 731117946079707962 9543 +1 C39H46N8O5 [M + H]+ C39H47N8O5+ Amino acids and Peptides 0.954 Oligopeptides 0.625 Cyclic peptides 0.255 Organic acids and derivatives 0.990 Carboxylic acids and derivatives 0.979 Amino acids, peptides, and analogues 0.950 Peptides 0.536 Peptides 0.536 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Phenol ethers; Benzenoids; Amines; Fatty Acyls; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 707.369 719 11.985 731133480062177564 731117946046153526 9542 +1 C44H50N2O8 [M + Na]+ C44H50N2NaO8+ Alkaloids 0.748 Tyrosine alkaloids 0.744 Isoquinoline alkaloids 0.281 Benzenoids 0.957 Phenol ethers 0.685 Anisoles 0.565 Anisoles 0.565 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 757.346 719 11.985 731133484013211976 731117946121651006 9544 +1 C33H43NO9 [M + Na]+ C33H43NNaO9+ Polyketides 0.537 Tyrosine alkaloids 0.688 Isoquinoline alkaloids 0.179 Benzenoids 0.584 Benzenoids 0.584 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Dialkyl ethers; Carboxylic acid esters; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 620.282 719 11.985 731133494981316993 731117946159399746 9545 +1 C22H24NO4 [M + H]+ C22H25NO4+ Shikimates and Phenylpropanoids 0.704 Lysine alkaloids 0.650 Piperidine alkaloids 0.733 Benzenoids 1.000 Phenol ethers 0.939 Anisoles 0.914 Anisoles 0.914 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aryl ketones; Aralkylamines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 367.179 719 11.987 731133458058858531 731117946197148486 9546 +1 C27H24O6 [M - H2O + H]+ C27H23O5+ Shikimates and Phenylpropanoids 0.991 Flavonoids 0.482 Flavones 0.342 Organoheterocyclic compounds 0.885 Benzopyrans 0.811 1-benzopyrans 0.817 Chromones 0.631 Chromones 0.631 Organic compounds; Organoheterocyclic compounds; Pyrans; Ketones; Benzopyrans; Alkyl aryl ethers; Phenols; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Pyranones and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; 1-benzopyrans; Aryl ketones; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 427.154 719 11.988 731133489566470483 731117946234897226 9547 +1 C28H55N5O6 [M + H]+ C28H56N5O6+ Amino acids and Peptides 0.952 Oligopeptides 0.861 Cyclic peptides 0.744 Organic acids and derivatives 0.994 Carboxylic acids and derivatives 0.975 Amino acids, peptides, and analogues 0.702 Amino acids and derivatives 0.674 Alpha amino acids and derivatives 0.686 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 558.422 719 11.988 731133490334028137 731117946356532050 9550 +1 C29H31NO6 [M + H]+ C29H32NO6+ Alkaloids 0.650 Tyrosine alkaloids 0.795 Isoquinoline alkaloids 0.411 Organoheterocyclic compounds 0.812 Benzopyrans 0.551 Benzopyrans 0.551 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Phenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 490.223 719 11.988 731133565923775516 731117946318783310 9548 +1 C27H24O6 [M + H]+ C27H25O6+ Shikimates and Phenylpropanoids 0.998 Flavonoids 0.324 Oligomeric stibenes 0.227 Organoheterocyclic compounds 0.756 Benzopyrans 0.500 Benzopyrans 0.500 Organic compounds; Organoheterocyclic compounds; Ketones; Benzopyrans; Alkyl aryl ethers; Phenols; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 445.165 719 11.988 731133454342705165 731117946398475094 9551 +1 C34H40N2O7 [M + H]+ C34H41N2O7+ Alkaloids 0.941 Pseudoalkaloids (transamidation) 0.349 Isoindole alkaloids 0.122 Organoheterocyclic compounds 0.973 Piperidines 0.703 N-acylpiperidines 0.783 N-acylpiperidines 0.783 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Phenols; Anisoles; Lactams; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 589.292 719 11.988 731133557413532563 731117946440418138 9552 +1 C27H24O6 [M + Na]+ C27H24NaO6+ Polyketides 0.487 Naphthalenes 0.571 Bisnaphthalenes 0.569 Organoheterocyclic compounds 0.616 Benzopyrans 0.595 1-benzopyrans 0.528 1-benzopyrans 0.528 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Pyrans; Benzopyrans; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Organooxygen compounds; Pyranones and derivatives; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 467.147 719 11.988 731133509267116495 731117946478166878 9553 +1 C21H25NO3 [M + Na]+ C21H25NNaO3+ Shikimates and Phenylpropanoids 0.627 Flavonoids 0.222 Chalcones 0.096 Benzenoids 0.992 Phenol ethers 0.672 Phenol ethers 0.672 Organic compounds; Alkyl aryl ethers; Ethers; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 362.173 719 11.989 731133542863491829 731117946528498530 9554 +1 C16H26N3O5 [M + H]+ C16H27N3O5+ Alkaloids 0.554 Small peptides 0.407 Piperidine alkaloids 0.652 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.988 Amino acids, peptides, and analogues 0.507 Amino acids and derivatives 0.500 Amino acids and derivatives 0.500 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 341.194 719 11.989 731133464690053231 731117946566247270 9555 +1 C21H25NO3 [M + H]+ C21H26NO3+ Alkaloids 0.998 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 340.191 719 11.989 731133561167434708 731117946616578922 9556 +1 C37H46N2O7 [M + H]+ C37H47N2O7+ Amino acids and Peptides 0.539 Macrolides 0.427 Macrocyclic tetramic acids 0.039 Benzenoids 0.816 Benzene and substituted derivatives 0.570 Benzene and substituted derivatives 0.570 Organic compounds; Organoheterocyclic compounds; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Vinylogous acids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 631.338 719 11.991 731133551570867010 731117946696270706 9558 +1 C14H17NO [M + H]+ C14H18NO+ Amino acids and Peptides 0.573 Phenylpropanoids (C6-C3) 0.813 Cinnamic acid amides 0.711 Phenylpropanoids and polyketides 0.995 Cinnamic acids and derivatives 0.998 Cinnamic acids and derivatives 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 216.139 720 11.992 731133464362897511 731117946734019446 9559 +1 C44H50N2O8 [M + H]+ C44H51N2O8+ Alkaloids 0.640 Tyrosine alkaloids 0.549 Isoquinoline alkaloids 0.140 Organoheterocyclic compounds 0.865 Piperidines 0.717 N-acylpiperidines 0.602 N-acylpiperidines 0.602 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 735.365 720 11.992 731133472491458763 731117946771768186 9560 +1 C20H29NO3 [M + H]+ C20H30NO3+ Alkaloids 0.649 Lysine alkaloids 0.311 Piperidine alkaloids 0.637 Lipids and lipid-like molecules 0.811 Fatty Acyls 0.862 Fatty amides 0.835 N-acyl amines 0.755 N-acyl amines 0.755 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 332.223 720 11.993 731133438408544083 731117946851459970 9562 +1 C42H48N6O2 [M + H]+ C42H49N6O2+ Alkaloids 0.976 Pseudoalkaloids (transamidation) 0.386 Steroidal alkaloids 0.138 Organic oxygen compounds 0.999 Organooxygen compounds 0.999 Ethers 0.656 Alkyl aryl ethers 0.598 Alkyl aryl ethers 0.598 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Pyrrolidines; Ethers; Organonitrogen compounds; Organooxygen compounds; Diazines; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 669.390 720 11.994 731133479244288271 731117946893403014 9563 +1 C17H14O4 [M + H]+ C17H15O4+ Shikimates and Phenylpropanoids 0.990 Flavonoids 0.333 Chalcones 0.157 Organoheterocyclic compounds 0.964 Benzodioxoles 0.949 Benzodioxoles 0.949 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Phenylpropanoids and polyketides; Benzodioxoles; Organooxygen compounds; Acetals; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 283.097 720 11.995 731133444536422304 731117946931151754 9564 +1 C22H25NO4 [M + H]+ C22H26NO4+ Alkaloids 0.838 Lysine alkaloids 0.925 Piperidine alkaloids 0.947 Organoheterocyclic compounds 0.999 Piperidines 0.978 N-acylpiperidines 0.609 N-acylpiperidines 0.609 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 368.186 720 11.996 731133531043942997 731117946977289102 9565 +1 C26H51N5O5 [M + H]+ C26H52N5O5+ Amino acids and Peptides 0.858 Oligopeptides 0.689 Cyclic peptides 0.398 Organic acids and derivatives 0.909 Carboxylic acids and derivatives 0.781 Carboxylic acid derivatives 0.648 Carboxylic acid amides 0.719 Secondary carboxylic acid amides 0.559 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 514.396 720 11.998 731133490820567408 731117947015037842 9566 +1 C21H24O5 [M + H]+ C21H25O5+ Shikimates and Phenylpropanoids 0.994 Lignans 0.989 Furanoid lignans 0.906 Lignans, neolignans and related compounds 0.586 Lignans, neolignans and related compounds 0.586 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 357.170 720 12.002 731133453692588034 731117947090535322 9568 +1 C22H34N2O3 [M + H]+ C22H35N2O3+ Alkaloids 0.937 Ornithine alkaloids 0.084 Isoquinoline alkaloids 0.030 Organic acids and derivatives 0.710 Carboxylic acids and derivatives 0.670 Amino acids, peptides, and analogues 0.557 Amino acids and derivatives 0.556 Amino acids and derivatives 0.556 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 375.265 720 12.002 731133547510780691 731117947132478366 9569 +1 C21H25NO4 [M + H]+ C21H26NO4+ Alkaloids 0.996 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 356.186 720 12.002 731133470494970034 731117947174421410 9570 +4 C30H46N8O6 [M + K]+ C30H46KN8O6+ Amino acids and Peptides 0.816 Oligopeptides 0.932 Linear peptides 0.101 Organic acids and derivatives 0.959 Carboxylic acids and derivatives 0.916 Amino acids, peptides, and analogues 0.832 Amino acids and derivatives 0.812 Alpha amino acids and derivatives 0.699 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrimidines and pyrimidine derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Diazines; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 653.320 720 12.003 731133499058180493 731117947216364454 9571 +1 C20H27NO3 [M + K]+ C20H27KNO3+ Amino acids and Peptides 0.555 Linear polyketides 0.067 Aminoacids 0.054 Benzenoids 0.553 Benzene and substituted derivatives 0.581 Benzene and substituted derivatives 0.581 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 368.163 720 12.004 731133456934785049 731117947317027758 9573 +1 C38H41NO14 [M + H]+ C38H42NO14+ Polyketides 0.675 Aromatic polyketides 0.584 Depsides and depsidones 0.746 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.998 Amino acids, peptides, and analogues 0.515 Amino acids and derivatives 0.517 Amino acids and derivatives 0.517 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Methoxybenzoic acids and derivatives; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 736.261 720 12.005 731133589755811043 731117947358970802 9574 +1 C20H27NO3 [M + H]+ C20H28NO3+ Alkaloids 0.917 Lysine alkaloids 0.962 Piperidine alkaloids 0.977 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 330.207 720 12.005 731133458415374383 731117947421885366 9575 +1 C19H24FN3O5 [M + K]+ C19H24FKN3O5+ Alkaloids 0.276 Nucleosides 0.136 Pyrimidine nucleosides 0.124 Organic acids and derivatives 0.808 Carboxylic acids and derivatives 0.754 Amino acids, peptides, and analogues 0.629 Amino acids and derivatives 0.631 Carbamate esters 0.519 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Aryl fluorides; Fluorobenzenes; Carbamate esters; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Aryl halides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 432.132 720 12.005 731133500698153376 731117947468022714 9576 +1 C20H27NO3 [M + Na]+ C20H27NNaO3+ Amino acids and Peptides 0.304 Cyclic polyketides 0.136 Terpenoid alkaloids 0.083 Benzenoids 0.609 Benzenoids 0.609 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactams; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 352.189 720 12.005 731133574387881086 731117947530937278 9577 +2 C40H52N2O6 [M + Na]+ C40H52N2NaO6+ Alkaloids 0.834 Pseudoalkaloids (transamidation) 0.337 Piperidine alkaloids 0.467 Organoheterocyclic compounds 0.977 Piperidines 0.758 N-acylpiperidines 0.604 N-acylpiperidines 0.604 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Dialkyl ethers; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 679.374 720 12.006 731133557791019939 731117947572880322 9578 +1 C23H44NO7P [M + H]+ C23H45NO7P+ Fatty acids 1.000 Glycerophospholipids 1.000 Glycerophosphoethanolamines 0.998 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.998 Amino acids, peptides, and analogues 0.987 Amino acids and derivatives 0.986 Amino acids and derivatives 0.986 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Amino acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Monoalkylamines; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Phosphoethanolamines; Lysophosphatidylethanolamines; Secondary alcohols; 1-acyl-sn-glycero-3-phosphoethanolamines; Carbonyl compounds; Glycerophosphoethanolamines; Amines; Primary amines; Alkyl phosphates; Dialkyl phosphates; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 478.293 720 12.007 731133459409424454 731117947631600582 9579 +1 C24H47N5O4 [M + H]+ C24H48N5O4+ Fatty acids 0.484 Small peptides 0.297 Aminoacids 0.102 Organic acids and derivatives 0.649 Carboxylic acids and derivatives 0.524 Amino acids, peptides, and analogues 0.608 Amino acids and derivatives 0.605 Amino acids and derivatives 0.605 Organic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carbonyl compounds; Amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 470.369 721 12.009 731133460667715668 731117947719680974 9581 +1 C35H56N6O5 [M + Na]+ C35H56N6NaO5+ Amino acids and Peptides 0.969 Oligopeptides 0.972 Linear peptides 0.319 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.997 Amino acids, peptides, and analogues 0.991 Peptides 0.660 Peptides 0.660 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Pyrrolidinecarboxamides; Benzene and substituted derivatives; Alpha amino acid amides; Amines; N-acylpyrrolidines; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Valine and derivatives; Proline and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 663.418 721 12.009 731133482662646055 731117947757429714 9582 +1 C16H14O3 [M + H]+ C16H15O3+ Shikimates and Phenylpropanoids 0.921 Styrylpyrones 0.735 Kavalactones and derivatives 0.738 Organoheterocyclic compounds 0.982 Benzodioxoles 0.953 Benzodioxoles 0.953 Organic compounds; Organoheterocyclic compounds; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 255.102 721 12.010 731133512182157817 731117947795178454 9583 +1 C36H38N2O6 [M + H]+ C36H39N2O6+ Alkaloids 0.880 Tyrosine alkaloids 0.150 Piperidine alkaloids 0.227 Organic acids and derivatives 0.950 Carboxylic acids and derivatives 0.904 Amino acids, peptides, and analogues 0.636 Amino acids and derivatives 0.637 Amino acids and derivatives 0.637 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 595.281 721 12.012 731133658986993549 731117947832927194 9584 +1 C23H35NO3 [M + H]+ C23H36NO3+ Fatty acids 0.650 Fatty amides 0.769 N-acyl amines 0.328 Lipids and lipid-like molecules 0.805 Fatty Acyls 0.845 Fatty amides 0.893 N-acyl amines 0.882 N-acyl amines 0.882 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 374.270 721 12.012 731133527315206728 731117947874870238 9585 +1 C21H36O3 [M + H]+ C21H37O3+ Fatty acids 0.997 Eicosanoids 0.320 Monoacylglycerols 0.292 Lipids and lipid-like molecules 0.982 Fatty Acyls 0.948 Fatty Acyls 0.948 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Monocarboxylic acids and derivatives; Secondary alcohols; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 337.274 721 12.013 731133467466682524 731117947912618978 9586 +1 C23H44NO7P [M + Na]+ C23H44NNaO7P+ Fatty acids 1.000 Glycerophospholipids 1.000 Glycerophosphoethanolamines 0.998 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.998 Amino acids, peptides, and analogues 0.982 Amino acids and derivatives 0.982 Amino acids and derivatives 0.982 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Amino acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Monoalkylamines; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Phosphoethanolamines; Lysophosphatidylethanolamines; Secondary alcohols; 1-acyl-sn-glycero-3-phosphoethanolamines; Carbonyl compounds; Glycerophosphoethanolamines; Amines; Primary amines; Alkyl phosphates; Dialkyl phosphates; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 500.275 721 12.013 731133528086958675 731117947950367718 9587 +1 C41H50N2O7 [M + Na]+ C41H50N2NaO7+ Alkaloids 0.548 Tyrosine alkaloids 0.353 Isoquinoline alkaloids 0.099 Organoheterocyclic compounds 0.919 Piperidines 0.754 N-acylpiperidines 0.536 N-acylpiperidines 0.536 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 705.354 721 12.016 731133515009118726 731117947988116458 9588 +1 C15H24N6O4 [M + H]+ C15H25N6O4+ Alkaloids 0.438 Pseudoalkaloids (transamidation) 0.416 Purine nucleosides 0.302 Organoheterocyclic compounds 0.988 Imidazopyrimidines 0.505 Imidazopyrimidines 0.505 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Alcohols and polyols; Organonitrogen compounds; Organooxygen compounds; Azoles; Aminopyrimidines and derivatives; Diazines; Secondary alcohols; Imidazopyrimidines; Amines; Primary amines; Imidolactams; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 353.192 721 12.019 731133521837445681 731117948025865198 9589 +1 C19H26FN3O [M + H]+ C19H27FN3O+ Alkaloids 0.952 Ornithine alkaloids 0.826 Polyamines 0.145 Organohalogen compounds 0.998 Aryl halides 0.906 Aryl fluorides 0.911 Aryl fluorides 0.911 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Aryl fluorides; Carboxylic acid derivatives; Organofluorides; Trialkylamines; Benzenoids; Amines; Tertiary amines; Aryl halides; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 332.213 721 12.020 731133474131431638 731117948063613938 9590 +1 C22H37NO2 [M + H]+ C22H38NO2+ Fatty acids 0.933 Fatty amides 0.864 N-acyl ethanolamines (endocannabinoids) 0.982 Lipids and lipid-like molecules 0.886 Fatty Acyls 0.694 Fatty amides 0.739 N-acyl amines 0.704 N-acyl amines 0.704 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acylethanolamines; Secondary carboxylic acid amides; Carbonyl compounds; 1,2-aminoalcohols; Amines; Alkanolamines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 348.290 721 12.021 731133477658841337 731117948101362678 9591 +1 C32H38N2O4 [M + H]+ C32H39N2O4+ Alkaloids 0.295 Linear polyketides 0.102 Chalcones 0.067 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.795 Alkyl aryl ethers 0.685 Alkyl aryl ethers 0.685 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 515.291 721 12.021 731133541940744928 731117948139111418 9592 +2 C17H28O6 [M + Na]+ C17H28NaO6+ Polyketides 0.582 Macrolides 0.622 Macrolide lactones 0.591 Lipids and lipid-like molecules 0.682 Fatty Acyls 0.634 Fatty Acyls 0.634 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Secondary alcohols; Carbonyl compounds; Polyols; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 351.176 721 12.022 731133467206635666 731117948214608894 9593 +1 C40H52N2O6 [M + H]+ C40H53N2O6+ Alkaloids 0.512 Lysine alkaloids 0.107 Piperidine alkaloids 0.170 Organic acids and derivatives 0.957 Carboxylic acids and derivatives 0.925 Amino acids, peptides, and analogues 0.749 Amino acids and derivatives 0.746 Amino acids and derivatives 0.746 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alcohols and polyols; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Dialkyl ethers; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 657.390 721 12.023 731133490824761716 731117948252357634 9595 +1 C41H48N2O6 [M + H]+ C41H49N2O6+ Alkaloids 0.994 Lysine alkaloids 0.987 Piperidine alkaloids 0.996 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 665.359 722 12.027 731133509858513370 731117948344632330 9597 +1 C20H25NO3 [M + H]+ C20H26NO3+ Alkaloids 0.158 Phenylpropanoids (C6-C3) 0.141 Piperidine alkaloids 0.156 Lipids and lipid-like molecules 0.643 Fatty Acyls 0.670 Fatty amides 0.627 N-acyl amines 0.579 N-acyl amines 0.579 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 328.191 722 12.029 731133507597783492 731117948432712718 9598 +1 C37H53NO9 [M + Na]+ C37H53NNaO9+ Polyketides 0.713 Macrolides 0.932 Open-chain polyketides 0.385 Phenylpropanoids and polyketides 0.530 Macrolides and analogues 0.753 Macrolides and analogues 0.753 Organic compounds; Organoheterocyclic compounds; Lactones; Ketones; Alcohols and polyols; Macrolides and analogues; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Dialkyl ethers; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 678.361 722 12.030 731133510860952046 731117948474655762 9600 +1 C17H19NO3 [M + H]+ C17H20NO3+ Alkaloids 0.998 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 286.144 722 12.031 731133524563743293 731117948516598806 9601 +1 C20H20O5 [M + H]+ C20H21O5+ Shikimates and Phenylpropanoids 0.999 Lignans 0.946 Furanoid lignans 0.446 Organoheterocyclic compounds 0.986 Benzodioxoles 0.967 Benzodioxoles 0.967 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 341.139 722 12.031 731133517529895451 731117948558541850 9602 +1 C21H23NO3 [M + H]+ C21H24NO3+ Alkaloids 0.998 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Alkaloids and derivatives 0.566 Alkaloids and derivatives 0.566 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 338.176 722 12.032 731133537083740840 731117948642427938 9604 +1 C16H12O3 [M + H]+ C16H13O3+ Shikimates and Phenylpropanoids 0.983 Flavonoids 0.185 Chalcones 0.300 Organoheterocyclic compounds 0.992 Benzodioxoles 0.992 Benzodioxoles 0.992 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 253.086 722 12.034 731133490027843934 731117948680176678 9605 +1 C27H42N4O8 [M + Na]+ C27H42N4NaO8+ Alkaloids 0.608 Lysine alkaloids 0.466 Piperidine alkaloids 0.389 Organic acids and derivatives 0.989 Carboxylic acids and derivatives 0.965 Amino acids, peptides, and analogues 0.769 Amino acids and derivatives 0.764 Amino acids and derivatives 0.764 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alcohols and polyols; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 573.287 722 12.036 731133505429328300 731117948717925418 9606 +1 C27H33NO6 [M + H]+ C27H34NO6+ Alkaloids 0.797 Lysine alkaloids 0.629 Piperidine alkaloids 0.793 Organoheterocyclic compounds 0.988 Benzodioxoles 0.987 Benzodioxoles 0.987 Organic compounds; Organoheterocyclic compounds; Ketones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 468.239 722 12.036 731133483769942333 731117948755674158 9607 +1 C37H55NO9 [M + Na]+ C37H55NNaO9+ Polyketides 0.871 Macrolides 0.935 Open-chain polyketides 0.516 Organic acids and derivatives 0.959 Carboxylic acids and derivatives 0.931 Amino acids, peptides, and analogues 0.537 Amino acids and derivatives 0.533 Amino acids and derivatives 0.533 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Lactones; Alcohols and polyols; Macrolides and analogues; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Dialkyl ethers; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 680.376 722 12.037 731133563914703848 731117948793422898 9608 +1 C32H43N5O5 [M + Na]+ C32H43N5NaO5+ Amino acids and Peptides 0.440 Oligopeptides 0.085 Cyclic peptides 0.064 Organic acids and derivatives 0.990 Carboxylic acids and derivatives 0.972 Amino acids, peptides, and analogues 0.970 Amino acids and derivatives 0.967 Alpha amino acid amides 0.641 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Piperazines; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Alpha amino acid amides; Diazinanes; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 600.314 722 12.037 731133580792583316 731117948831171638 9609 +1 C21H21NO3 [M + H]+ C21H22NO3+ Shikimates and Phenylpropanoids 0.976 Flavonoids 0.368 Flavones 0.206 Phenylpropanoids and polyketides 0.986 Neoflavonoids 0.728 Neoflavones 0.774 Neoflavones 0.774 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Benzopyrans; Phenols; Coumarins and derivatives; Piperidines; Phenylpropanoids and polyketides; Organonitrogen compounds; Organooxygen compounds; Pyranones and derivatives; Neoflavones; Neoflavonoids; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Isoflavonoids; Hydroxycoumarins; 7-hydroxycoumarins; 1-benzopyrans; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Hydroxyisoflavonoids; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 336.160 722 12.038 731133515554378255 731117948868920378 9610 +1 C21H23NO7 [M + H]+ C21H24NO7+ Alkaloids 0.996 Lysine alkaloids 0.993 Piperidine alkaloids 0.997 Organoheterocyclic compounds 1.000 Benzodioxoles 0.993 Benzodioxoles 0.993 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 402.155 722 12.038 731133521640313382 731117949024109642 9614 +1 C21H23NO4 [M + H]+ C21H24NO4+ Alkaloids 0.995 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Alkaloids and derivatives 0.501 Alkaloids and derivatives 0.501 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 354.170 722 12.038 731133541559063253 731117948906669118 9611 +1 C21H23NO6 [M + H]+ C21H24NO6+ Alkaloids 0.992 Lysine alkaloids 0.997 Piperidine alkaloids 0.999 Organoheterocyclic compounds 1.000 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 386.161 722 12.038 731133618314827264 731117948986360902 9613 +1 C31H39N5O5 [M + Na]+ C31H39N5NaO5+ Alkaloids 0.972 Lysine alkaloids 0.712 Piperidine alkaloids 0.644 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.988 Amino acids, peptides, and analogues 0.846 Amino acids and derivatives 0.844 Amino acids and derivatives 0.844 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 584.284 722 12.039 731133591425144056 731117949141550166 9617 +1 C21H22O6 [M + Na]+ C21H22NaO6+ Shikimates and Phenylpropanoids 0.996 Lignans 0.657 Chalcones 0.230 Organoheterocyclic compounds 0.946 Benzodioxoles 0.919 Benzodioxoles 0.919 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Phenol ethers; Benzenoids; Aryl ketones; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 393.132 722 12.040 731133595380372763 731117949179298906 9618 +1 C34H38N2O6 [M + H]+ C34H39N2O6+ Alkaloids 0.985 Lysine alkaloids 0.980 Piperidine alkaloids 0.995 Organoheterocyclic compounds 1.000 Benzodioxoles 0.996 Benzodioxoles 0.996 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 571.281 722 12.042 731133532490977909 731117949225436254 9619 +1 C22H29NO3 [M + H]+ C22H30NO3+ Alkaloids 0.600 Lysine alkaloids 0.123 Piperidine alkaloids 0.431 Lipids and lipid-like molecules 0.587 Fatty Acyls 0.658 Fatty amides 0.680 N-acyl amines 0.595 N-acyl amines 0.595 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 356.223 723 12.042 731133535401824918 731117949267379298 9620 +1 C30H39N5O5 [M + Na]+ C30H39N5NaO5+ Alkaloids 0.814 Lysine alkaloids 0.061 Piperidine alkaloids 0.081 Organic acids and derivatives 0.960 Carboxylic acids and derivatives 0.883 Amino acids, peptides, and analogues 0.803 Amino acids and derivatives 0.801 Amino acids and derivatives 0.801 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperazines; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Diazinanes; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 572.284 723 12.042 731133601638274402 731117949351265386 9622 +1 C35H38N2O6 [M + H]+ C35H39N2O6+ Alkaloids 0.993 Lysine alkaloids 0.818 Piperidine alkaloids 0.798 Organic acids and derivatives 0.978 Carboxylic acids and derivatives 0.965 Amino acids, peptides, and analogues 0.715 Amino acids and derivatives 0.715 Amino acids and derivatives 0.715 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 583.281 723 12.042 731133676749871169 731117949309322342 9621 +1 C31H36N2O4 [M + H]+ C31H37N2O4+ Alkaloids 0.974 Lysine alkaloids 0.971 Piperidine alkaloids 0.991 Organoheterocyclic compounds 1.000 Benzodioxoles 0.972 Benzodioxoles 0.972 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 501.276 723 12.045 731133552103543629 731117949393208430 9623 +1 C22H32N2O3 [M + H]+ C22H33N2O3+ Alkaloids 0.119 Lysine alkaloids 0.123 Piperidine alkaloids 0.242 Lipids and lipid-like molecules 0.679 Fatty Acyls 0.648 Fatty amides 0.659 N-acyl amines 0.681 N-acyl amines 0.681 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 373.249 723 12.045 731133540523070142 731117949430957170 9624 +1 C21H22O6 [M + H]+ C21H23O6+ Shikimates and Phenylpropanoids 0.984 Lignans 0.904 Furanoid lignans 0.292 Organoheterocyclic compounds 0.935 Benzodioxoles 0.976 Benzodioxoles 0.976 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Phenol ethers; Benzenoids; Cyclic ketones; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 371.150 723 12.046 731133549805065002 731117949510648954 9626 +1 C20H22O5 [M + H]+ C20H23O5+ Shikimates and Phenylpropanoids 0.986 Lignans 0.931 Furanoid lignans 0.410 Organoheterocyclic compounds 0.962 Benzodioxoles 0.968 Benzodioxoles 0.968 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 343.155 723 12.046 731133552711717721 731117949472900214 9625 +1 C19H17NO4 [M + H]+ C19H18NO4+ Alkaloids 0.999 Tyrosine alkaloids 0.996 Aporphine alkaloids 0.895 Alkaloids and derivatives 0.881 Aporphines 0.830 Aporphines 0.830 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Phenanthrenes and derivatives; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Aporphines; Quinolines and derivatives; Benzoquinolines; Phenol ethers; Benzenoids; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 324.124 723 12.046 731133543907873542 731117949548397694 9627 +1 C22H45BN6O7 [M + H]+ C22H46BN6O7+ Amino acids and Peptides 0.812 Small peptides 0.677 Tripeptides 0.569 Organic acids and derivatives 0.991 Carboxylic acids and derivatives 0.939 Amino acids, peptides, and analogues 0.927 Peptides 0.658 Peptides 0.658 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Boronic acids; Organometallic compounds; Monoalkylamines; Carboxylic acid amides; Boronic acid derivatives; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Organometalloid compounds; Secondary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; Primary amines; Organoboron compounds; Organic salts; Fatty Acyls; Organic oxides; Organic metalloid salts; Organic metal salts; Hydrocarbon derivatives; Valine and derivatives; Organopnictogen compounds; Alkylboranes; Monoalkylboranes; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 516.355 723 12.049 731133556096521071 731117949628089478 9629 +2 C27H33N3O3 [M + Na]+ C27H33N3NaO3+ Alkaloids 0.460 Tryptophan alkaloids 0.105 Dipeptides 0.016 Organic acids and derivatives 0.984 Carboxylic acids and derivatives 0.980 Amino acids, peptides, and analogues 0.636 Amino acids and derivatives 0.630 Amino acids and derivatives 0.630 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrroles; Benzoic acids and derivatives; Benzamides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Substituted pyrroles; Benzene and substituted derivatives; Benzenoids; Indoles; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 470.244 723 12.051 731133553047262053 731117949783278742 9633 +1 C17H29NO [M + H]+ C17H30NO+ Fatty acids 0.715 Fatty amides 0.663 Primary amides 0.436 Lipids and lipid-like molecules 0.580 Lipids and lipid-like molecules 0.580 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 264.232 723 12.051 731133680822540386 731117949703586958 9631 +1 C32H42N2O4 [M + H]+ C32H43N2O4+ Alkaloids 0.741 Pseudoalkaloids (transamidation) 0.153 Isoquinoline alkaloids 0.103 Benzenoids 0.950 Phenol ethers 0.521 Phenol ethers 0.521 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 519.323 723 12.051 731133637365356211 731117949821027482 9634 +1 C13H26N2O [M + Na]+ C13H26N2NaO+ Alkaloids 0.908 Lysine alkaloids 0.692 Quinolizidine alkaloids 0.470 Organic acids and derivatives 0.595 Carboxylic acids and derivatives 0.586 Carboxylic acid derivatives 0.570 Carboxylic acid amides 0.603 Carboxylic acid amides 0.603 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 249.195 723 12.052 731133532067353200 731117949858776222 9635 +1 C24H35NO4 [M + H]+ C24H36NO4+ Alkaloids 0.479 Lysine alkaloids 0.590 Piperidine alkaloids 0.835 Lipids and lipid-like molecules 0.822 Fatty Acyls 0.849 Fatty amides 0.800 N-acyl amines 0.762 N-acyl amines 0.762 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 402.265 723 12.053 731133570592035912 731117949900719266 9636 +2 C26H44N6O5 [M + H]+ C26H45N6O5+ Amino acids and Peptides 0.991 Oligopeptides 0.943 Cyclic peptides 0.512 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.984 Amino acids, peptides, and analogues 0.978 Peptides 0.775 Peptides 0.775 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Benzenoids; Amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Valine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 521.343 723 12.053 731133558256587709 731117950022354094 9639 +1 C31H43FN4O4 [M + K]+ C31H43FKN4O4+ Alkaloids 0.385 Tryptophan alkaloids 0.057 Carboline alkaloids 0.070 Organic acids and derivatives 0.925 Carboxylic acids and derivatives 0.850 Amino acids, peptides, and analogues 0.681 Amino acids and derivatives 0.680 Amino acids and derivatives 0.680 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Halobenzenes; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Azoles; Carboxylic acid amides; Aryl fluorides; Carboxylic acid derivatives; Dialkyl ethers; Organofluorides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Tertiary alkylarylamines; Aryl halides; Dialkylarylamines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 593.289 723 12.054 731133736288017054 731117950072685746 9640 +1 C16H23NO [M + H]+ C16H24NO+ Alkaloids 0.537 Ornithine alkaloids 0.261 Cinnamic acid amides 0.111 Organoheterocyclic compounds 0.959 Pyrrolidines 0.919 N-acylpyrrolidines 0.598 N-acylpyrrolidines 0.598 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 246.185 723 12.054 731133681816590441 731117951154816186 9642 +1 C17H18ClN3O3 [M + H]+ C17H19ClN3O3+ Alkaloids 0.542 Anthranilic acid alkaloids 0.251 Quinazoline alkaloids 0.084 Organic nitrogen compounds 0.999 Organonitrogen compounds 0.999 Amines 0.747 Tertiary amines 0.540 Dialkylarylamines 0.566 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl chlorides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Aminopyrimidines and derivatives; Diazines; Organochlorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Tertiary alkylarylamines; Aryl halides; Dialkylarylamines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 348.111 723 12.055 731133564619346941 731117951200953534 9643 +1 C27H34O2 [M + H]+ C27H35O2+ Terpenoids 0.996 Apocarotenoids 0.548 Apocarotenoids (β-) 0.358 Lipids and lipid-like molecules 0.966 Prenol lipids 0.930 Prenol lipids 0.930 Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Organooxygen compounds; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 391.264 723 12.055 731133633380767382 731117951242896578 9644 +2 C44H71NO9 [M + H]+ C44H72NO9+ Fatty acids 0.443 Macrolides 0.736 Neutral glycosphingolipids 0.285 Phenylpropanoids and polyketides 0.272 Macrolides and analogues 0.528 Macrolides and analogues 0.528 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Macrolides and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 758.523 723 12.056 731133682823223417 731117951280645318 9645 +1 C26H50NO7P [M + Na]+ C26H50NNaO7P+ Fatty acids 1.000 Glycerophospholipids 1.000 Glycerophosphocholines 0.994 Lipids and lipid-like molecules 0.988 Glycerophospholipids 0.998 Glycerophosphocholines 0.997 Lysophosphatidylcholines 0.973 1-acyl-sn-glycero-3-phosphocholines 0.920 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Phosphocholines; Lysophosphatidylcholines; 1-acyl-sn-glycero-3-phosphocholines; Secondary alcohols; Carbonyl compounds; Glycerophosphocholines; Amines; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 542.322 723 12.058 731133544927089425 731117951318394058 9646 +1 C35H40N2O7 [M + Na]+ C35H40N2NaO7+ Alkaloids 0.681 Tyrosine alkaloids 0.613 Isoquinoline alkaloids 0.206 Benzenoids 0.996 Phenol ethers 0.942 Anisoles 0.905 Anisoles 0.905 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 623.274 723 12.058 731133534831399563 731117951356142798 9647 +1 C23H31NO4 [M + H]+ C23H32NO4+ Alkaloids 0.997 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 386.233 724 12.059 731133570755613788 731117951393891538 9648 +1 C44H54N2O7 [M + Na]+ C44H54N2NaO7+ Alkaloids 0.945 Tyrosine alkaloids 0.908 Isoquinoline alkaloids 0.479 Organic acids and derivatives 0.746 Carboxylic acids and derivatives 0.707 Amino acids, peptides, and analogues 0.557 Amino acids and derivatives 0.556 Amino acids and derivatives 0.556 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 745.383 724 12.059 731133573041509481 731117951519720670 9651 +1 C26H50NO7P [M + H]+ C26H51NO7P+ Fatty acids 1.000 Glycerophospholipids 1.000 Glycerophosphocholines 0.999 Lipids and lipid-like molecules 0.989 Glycerophospholipids 0.999 Glycerophosphocholines 0.999 Lysophosphatidylcholines 0.976 1-acyl-sn-glycero-3-phosphocholines 0.945 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Phosphocholines; Lysophosphatidylcholines; 1-acyl-sn-glycero-3-phosphocholines; Secondary alcohols; Carbonyl compounds; Glycerophosphocholines; Amines; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 520.340 724 12.060 731133633619842721 731117951574246626 9652 +1 C20H33NO [M + H]+ C20H34NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.999 Lipids and lipid-like molecules 0.985 Fatty Acyls 0.985 Fatty amides 0.978 N-acyl amines 0.980 N-acyl amines 0.980 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 304.264 724 12.062 731133543823987454 731117951616189670 9653 +1 C27H29NO6 [M + H]+ C27H30NO6+ Shikimates and Phenylpropanoids 0.911 Flavonoids 0.238 Chalcones 0.258 Organoheterocyclic compounds 0.975 Benzodioxoles 0.851 Benzodioxoles 0.851 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl ketones; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 464.207 724 12.064 731133565865055250 731117951653938410 9654 +1 C27H29NO6 [M + Na]+ C27H29NNaO6+ Shikimates and Phenylpropanoids 0.896 Tyrosine alkaloids 0.696 Isoquinoline alkaloids 0.178 Organoheterocyclic compounds 0.901 Benzopyrans 0.574 1-benzopyrans 0.547 1-benzopyrans 0.547 Organic compounds; Organoheterocyclic compounds; Ketones; Benzopyrans; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; 1-benzopyrans; Aryl ketones; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 486.189 724 12.064 731133573972644979 731117951695881454 9655 +1 C29H36N2O6 [M + H]+ C29H37N2O6+ Shikimates and Phenylpropanoids 0.533 Tyrosine alkaloids 0.333 Isoquinoline alkaloids 0.073 Benzenoids 0.999 Phenol ethers 0.848 Anisoles 0.826 Anisoles 0.826 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 509.265 724 12.064 731133601571165527 731117951737824498 9656 +1 C35H40N2O7 [M + H]+ C35H41N2O7+ Alkaloids 0.633 Tyrosine alkaloids 0.823 Isoquinoline alkaloids 0.574 Organoheterocyclic compounds 0.976 Benzodioxoles 0.885 Benzodioxoles 0.885 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 601.292 724 12.065 731133557916849067 731117951779767542 9657 +1 C29H28O7 [M + H]+ C29H29O7+ Shikimates and Phenylpropanoids 0.993 Lignans 0.414 Chalcones 0.160 Benzenoids 0.998 Phenols 0.775 Benzenediols 0.586 Benzenediols 0.586 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Benzenediols; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 489.191 724 12.067 731133561561699292 731117951821710586 9658 +1 C30H39N3O3 [M + H]+ C30H40N3O3+ Alkaloids 0.902 Tryptophan alkaloids 0.200 Tropane alkaloids 0.146 Organic acids and derivatives 0.929 Carboxylic acids and derivatives 0.927 Amino acids, peptides, and analogues 0.849 Amino acids and derivatives 0.848 Amino acids and derivatives 0.848 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alcohols and polyols; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 490.307 724 12.067 731133548290921247 731117951859459326 9659 +1 C28H32N2O3 [M + H]+ C28H33N2O3+ Alkaloids 0.802 Tryptophan alkaloids 0.157 Piperidine alkaloids 0.037 Organic acids and derivatives 0.849 Carboxylic acids and derivatives 0.863 Amino acids, peptides, and analogues 0.793 Amino acids and derivatives 0.791 Amino acids and derivatives 0.791 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alcohols and polyols; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary alcohols; Carbonyl compounds; 1,2-aminoalcohols; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Alkanolamines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 445.249 724 12.069 731133550203523895 731117951897208066 9660 +1 C29H28O7 [M + Na]+ C29H28NaO7+ Shikimates and Phenylpropanoids 0.968 Isoflavonoids 0.806 Rotenoids 0.679 Phenylpropanoids and polyketides 0.829 Isoflavonoids 0.810 Rotenoids 0.758 Rotenones 0.709 Rotenones 0.709 Organic compounds; Organoheterocyclic compounds; Ketones; Benzopyrans; Alkyl aryl ethers; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Rotenoids; Isoflavans; Isoflavanones; Carbonyl compounds; Phenol ethers; Benzenoids; Isoflavonoids; 1-benzopyrans; Rotenones; Aryl ketones; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 511.173 724 12.071 731133557061211014 731117951934956806 9661 +1 C38H47N3O6 [M + H]+ C38H48N3O6+ Alkaloids 0.977 Lysine alkaloids 0.733 Piperidine alkaloids 0.843 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.991 Amino acids, peptides, and analogues 0.773 Amino acids and derivatives 0.772 Amino acids and derivatives 0.772 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 642.355 724 12.071 731133616779711988 731117951972705546 9662 +1 C28H32N2O3 [M + Na]+ C28H32N2NaO3+ Alkaloids 0.555 Tryptophan alkaloids 0.363 Simple indole alkaloids 0.034 Organoheterocyclic compounds 0.836 Indoles and derivatives 0.690 Indoles 0.694 3-alkylindoles 0.539 3-alkylindoles 0.539 Organic compounds; Organoheterocyclic compounds; Pyrroles; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Substituted pyrroles; Benzene and substituted derivatives; Benzenoids; Amines; Indoles; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; 3-alkylindoles; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 467.231 724 12.072 731133596428948785 731117952010454286 9663 +2 C31H32O4 [M + H]+ C31H33O4+ Terpenoids 0.695 Diterpenoids 0.481 Abietane diterpenoids 0.293 Benzenoids 0.998 Naphthalenes 0.532 Naphthalenes 0.532 Organic compounds; Naphthalenes; Ketones; Alkyl aryl ethers; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl ketones; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 469.237 724 12.073 731133556784386939 731117952052397330 9664 +1 C35H38N2O6 [M + Na]+ C35H38N2NaO6+ Alkaloids 0.942 Tyrosine alkaloids 0.979 Isoquinoline alkaloids 0.839 Organoheterocyclic compounds 0.897 Tetrahydroisoquinolines 0.582 Tetrahydroisoquinolines 0.582 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Tetrahydroisoquinolines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 605.263 725 12.079 731133577755907210 731117952090146070 9665 +1 C15H24O [M - H2O + H]+ C15H23+ Terpenoids 0.995 Sesquiterpenoids 0.958 Caryophyllane sesquiterpenoids 0.177 Lipids and lipid-like molecules 0.856 Prenol lipids 0.859 Sesquiterpenoids 0.669 Sesquiterpenoids 0.669 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 203.180 725 12.080 731133634450314915 731117952132089114 9666 +1 C23H41NO3 [M + H]+ C23H42NO3+ Fatty acids 0.838 Linear polyketides 0.117 Open-chain polyketides 0.074 Lipids and lipid-like molecules 0.783 Fatty Acyls 0.740 Fatty amides 0.589 N-acyl amines 0.608 N-acyl amines 0.608 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 380.317 725 12.080 731133605371205016 731117952169837854 9667 +1 C14H25NO [M + H]+ C14H26NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.997 Lipids and lipid-like molecules 0.984 Fatty Acyls 0.986 Fatty amides 0.974 N-acyl amines 0.976 N-acyl amines 0.976 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 224.201 725 12.080 731133557086376848 731117952211780898 9668 +1 C34H38N2O6 [M + Na]+ C34H38N2NaO6+ Alkaloids 0.959 Tyrosine alkaloids 0.969 Isoquinoline alkaloids 0.620 Benzenoids 0.965 Phenol ethers 0.680 Anisoles 0.587 Anisoles 0.587 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 593.263 725 12.083 731133564191527922 731117952249529638 9669 +1 C18H25NO [M + H]+ C18H26NO+ Alkaloids 0.908 Lysine alkaloids 0.613 Piperidine alkaloids 0.684 Organoheterocyclic compounds 0.972 Piperidines 0.968 N-acylpiperidines 0.961 N-acylpiperidines 0.961 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 272.201 725 12.085 731133559422604231 731117952329221422 9671 +1 C17H27NO [M + H]+ C17H28NO+ Terpenoids 0.557 Diterpenoids 0.384 Open-chain polyketides 0.052 Lipids and lipid-like molecules 0.700 Prenol lipids 0.657 Prenol lipids 0.657 Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Acetamides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 262.217 725 12.087 731133557992346548 731117952366970162 9672 +1 C20H27NO3 [M + H]+ C20H28NO3+ Alkaloids 0.929 Lysine alkaloids 0.959 Piperidine alkaloids 0.923 Organoheterocyclic compounds 1.000 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; N-acylpyrrolidines; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 330.207 725 12.087 731133619602478603 731117952446661946 9674 +1 C20H27NO3 [M + Na]+ C20H27NNaO3+ Alkaloids 0.722 Pseudoalkaloids (transamidation) 0.307 Tropane alkaloids 0.161 Organic acids and derivatives 0.781 Carboxylic acids and derivatives 0.813 Amino acids, peptides, and analogues 0.595 Amino acids and derivatives 0.596 Amino acids and derivatives 0.596 Organic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 352.189 725 12.089 731133620802049581 731117952484410686 9675 +1 C20H37NO2 [M + H]+ C20H38NO2+ Fatty acids 1.000 Fatty amides 0.999 N-acyl ethanolamines (endocannabinoids) 0.976 Lipids and lipid-like molecules 0.988 Fatty Acyls 0.992 Fatty amides 0.986 N-acyl amines 0.986 N-acyl amines 0.986 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acylethanolamines; Secondary carboxylic acid amides; Carbonyl compounds; 1,2-aminoalcohols; Alkanolamines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 324.290 725 12.090 731133560525706191 731117952522159426 9676 +1 C18H20NO3 [M + H]+ C18H21NO3+ Alkaloids 0.997 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 299.152 725 12.091 731133569937724477 731117952597656906 9678 +1 C23H35NO3 [M + H]+ C23H36NO3+ Alkaloids 0.586 Fatty amides 0.320 N-acyl amines 0.211 Lipids and lipid-like molecules 0.409 Fatty Acyls 0.411 Fatty amides 0.455 N-acyl amines 0.511 N-acyl amines 0.511 Organic compounds; Phenols; Catechols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Benzenediols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 374.269 726 12.094 731133584563262636 731117952639599950 9679 +1 C34H40N2O7 [M + H]+ C34H41N2O7+ Alkaloids 0.830 Tyrosine alkaloids 0.282 Isoquinoline alkaloids 0.255 Organoheterocyclic compounds 0.991 Benzodioxoles 0.678 Benzodioxoles 0.678 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 589.292 726 12.094 731133588547851469 731117952715097430 9681 +1 C30H43NO5 [M + H]+ C30H44NO5+ Alkaloids 0.726 Tyrosine alkaloids 0.585 Isoquinoline alkaloids 0.539 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.771 Alkyl aryl ethers 0.623 Alkyl aryl ethers 0.623 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 498.322 726 12.095 731133589466404056 731117952761234778 9682 +1 C22H25NO3 [M + H]+ C22H26NO3+ Alkaloids 0.870 Lysine alkaloids 0.719 Piperidine alkaloids 0.897 Organoheterocyclic compounds 0.998 Benzodioxoles 0.959 Benzodioxoles 0.959 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 352.191 726 12.095 731133564652901383 731117952840926562 9684 +1 C23H30O7 [M + Na]+ C23H30NaO7+ Polyketides 0.626 Diterpenoids 0.263 Zearalenones 0.129 Organic acids and derivatives 0.945 Carboxylic acids and derivatives 0.926 Dicarboxylic acids and derivatives 0.512 Dicarboxylic acids and derivatives 0.512 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 441.189 726 12.095 731133567005905960 731117952798983518 9683 +1 C36H40N2O6 [M + H]+ C36H41N2O6+ Alkaloids 0.958 Lysine alkaloids 0.910 Piperidine alkaloids 0.959 Organoheterocyclic compounds 1.000 Benzodioxoles 0.994 Benzodioxoles 0.994 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 597.297 726 12.095 731133609032832470 731117952882869606 9685 +1 C41H50N2O6 [M + Na]+ C41H50N2NaO6+ Alkaloids 0.956 Lysine alkaloids 0.560 Piperidine alkaloids 0.828 Organic acids and derivatives 0.960 Carboxylic acids and derivatives 0.937 Amino acids, peptides, and analogues 0.517 Amino acids and derivatives 0.515 Amino acids and derivatives 0.515 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 689.359 726 12.097 731133603290830201 731117952958367086 9687 +1 C22H25NO3 [M + Na]+ C22H25NNaO3+ Shikimates and Phenylpropanoids 0.360 Flavonoids 0.473 Chalcones 0.198 Benzenoids 0.994 Phenol ethers 0.609 Phenol ethers 0.609 Organic compounds; Ketones; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 374.173 726 12.098 731133568805262388 731117952996115826 9688 +1 C28H39NO4 [M + H]+ C28H40NO4+ Polyketides 0.249 Linear polyketides 0.527 Open-chain polyketides 0.398 Benzenoids 0.560 Benzenoids 0.560 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 454.296 726 12.098 731133596173096230 731117953038058870 9689 +1 C32H41N7O7 [M + Na]+ C32H41N7NaO7+ Amino acids and Peptides 0.693 Oligopeptides 0.221 Cyclic peptides 0.107 Organic acids and derivatives 0.989 Carboxylic acids and derivatives 0.972 Amino acids, peptides, and analogues 0.900 Amino acids and derivatives 0.893 Alpha amino acids and derivatives 0.661 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 658.296 726 12.101 731133605316679053 731117953080001914 9690 +1 C36H40N4O8 [M + H]+ C36H41N4O8+ Alkaloids 0.972 Tryptophan alkaloids 0.462 Carboline alkaloids 0.012 Organoheterocyclic compounds 0.994 Tetrapyrroles and derivatives 0.994 Bilirubins 0.504 Bilirubins 0.504 Organic compounds; Organoheterocyclic compounds; Pyrroles; Pyrrolines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Tetrapyrroles and derivatives; Bilirubins; Secondary carboxylic acid amides; Carbonyl compounds; Substituted pyrroles; Methyl esters; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 657.293 726 12.102 731133650447390525 731117953121944958 9691 +1 C22H36N2O3 [M + H]+ C22H37N2O3+ Alkaloids 0.276 Lysine alkaloids 0.221 Piperidine alkaloids 0.367 Lipids and lipid-like molecules 0.808 Fatty Acyls 0.842 Fatty amides 0.843 N-acyl amines 0.837 N-acyl amines 0.837 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 377.280 726 12.102 731133591387395310 731117953168082306 9692 +1 C19H22O5 [M + H]+ C19H23O5+ Shikimates and Phenylpropanoids 0.995 Stilbenoids 0.452 Monomeric stilbenes 0.261 Phenylpropanoids and polyketides 0.854 Stilbenes 0.708 Stilbenes 0.708 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Stilbenes; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 331.155 726 12.103 731133627684902484 731117953210025350 9693 +1 C17H30N2O2 [M + H]+ C17H31N2O2+ Fatty acids 0.747 Fatty amides 0.500 Primary amides 0.103 Lipids and lipid-like molecules 0.517 Lipids and lipid-like molecules 0.517 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 295.238 726 12.103 731133570722059347 731117953289717134 9695 +1 C17H26N3O5 [M + H]+ C17H27N3O5+ Amino acids and Peptides 0.731 Small peptides 0.110 Cyclic peptides 0.138 Organic acids and derivatives 0.993 Carboxylic acids and derivatives 0.964 Carboxylic acid derivatives 0.919 Carboxylic acid amides 0.788 Secondary carboxylic acid amides 0.641 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 353.194 726 12.104 731133648186660641 731117953327465874 9696 +1 C20H29NO3 [M + Na]+ C20H29NNaO3+ Alkaloids 0.300 Lysine alkaloids 0.769 Piperidine alkaloids 0.907 Organoheterocyclic compounds 0.995 Benzodioxoles 0.994 Benzodioxoles 0.994 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 354.205 726 12.106 731133586668803266 731117953377797526 9697 +2 C16H30N4O2 [M + Na]+ C16H30N4NaO2+ Alkaloids 0.548 Histidine alkaloids 0.246 Imidazole alkaloids 0.248 Organoheterocyclic compounds 0.980 Benzodioxoles 0.552 Benzodioxoles 0.552 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 333.226 726 12.107 731133625327703615 731117953415546266 9698 +1 C20H29NO3 [M + H]+ C20H30NO3+ Alkaloids 0.588 Lysine alkaloids 0.340 Piperidine alkaloids 0.657 Lipids and lipid-like molecules 0.833 Fatty Acyls 0.876 Fatty amides 0.823 N-acyl amines 0.762 N-acyl amines 0.762 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 332.223 727 12.108 731133606486889909 731117953470072222 9699 +1 C27H22O6 [M + H]+ C27H23O6+ Shikimates and Phenylpropanoids 0.994 Coumarins 0.629 Simple coumarins 0.220 Phenylpropanoids and polyketides 0.905 Isoflavonoids 0.571 Isoflavonoids 0.571 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Benzopyrans; Alkyl aryl ethers; Coumarins and derivatives; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Pyranones and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Isoflavonoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 443.149 727 12.109 731133679455197260 731117953512015266 9700 +1 C13H22O3 [M + H]+ C13H23O3+ Terpenoids 0.572 Fatty esters 0.303 Wax monoesters 0.320 Lipids and lipid-like molecules 0.665 Fatty Acyls 0.507 Fatty Acyls 0.507 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 227.165 727 12.110 731133608328189382 731117953558152614 9701 +2 C28H36N6O2 [M + Na]+ C28H36N6NaO2+ Alkaloids 0.601 Tryptophan alkaloids 0.122 Pyrroloindole alkaloids 0.047 Organic nitrogen compounds 1.000 Organonitrogen compounds 1.000 Amines 0.934 Tertiary amines 0.708 Dialkylarylamines 0.620 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Ethers; Organonitrogen compounds; Organooxygen compounds; Dialkyl ethers; Aminopyrimidines and derivatives; Diazines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Tertiary alkylarylamines; Imidolactams; Dialkylarylamines; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 511.281 727 12.110 731133592616326405 731117953600095658 9702 +1 C27H34N2O6 [M + H]+ C27H35N2O6+ Alkaloids 0.906 Tyrosine alkaloids 0.528 Isoquinoline alkaloids 0.123 Organoheterocyclic compounds 0.937 Pyrrolidines 0.801 Phenylpyrrolidines 0.588 Phenylpyrrolidines 0.588 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Lactams; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenylpyrrolidines; Phenol ethers; Benzenoids; Pyrrolidine-2-ones; N-alkylpyrrolidines; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 483.250 727 12.111 731133675063760917 731117953637844398 9703 +1 C29H31NO7 [M + H]+ C29H32NO7+ Alkaloids 0.754 Tyrosine alkaloids 0.978 Isoquinoline alkaloids 0.420 Organic acids and derivatives 0.930 Carboxylic acids and derivatives 0.910 Amino acids, peptides, and analogues 0.548 Amino acids and derivatives 0.549 Amino acids and derivatives 0.549 Organic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acids; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 506.218 727 12.113 731133629891106421 731117953679787442 9704 +1 C22H25NO4 [M + H]+ C22H26NO4+ Alkaloids 0.771 Lysine alkaloids 0.899 Piperidine alkaloids 0.919 Organoheterocyclic compounds 0.998 Piperidines 0.981 N-acylpiperidines 0.613 N-acylpiperidines 0.613 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 368.186 727 12.114 731133685021038750 731117953721730486 9705 +1 C15H22O [M - H2O + H]+ C15H21+ Terpenoids 0.990 Sesquiterpenoids 0.842 Humulane sesquiterpenoids 0.177 Lipids and lipid-like molecules 0.728 Prenol lipids 0.767 Prenol lipids 0.767 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organooxygen compounds; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 201.164 727 12.115 731133597104231740 731117953759479226 9706 +1 C22H25NO4 [M + Na]+ C22H25NNaO4+ Alkaloids 0.988 Tyrosine alkaloids 0.976 Isoquinoline alkaloids 0.685 Benzenoids 0.998 Benzene and substituted derivatives 0.626 Methoxybenzenes 0.634 Dimethoxybenzenes 0.619 Dimethoxybenzenes 0.619 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 390.168 727 12.116 731133586593305783 731117953797227966 9707 +1 C39H54N2O6 [M + Na]+ C39H54N2NaO6+ Alkaloids 0.967 Lysine alkaloids 0.940 Piperidine alkaloids 0.994 Organoheterocyclic compounds 1.000 Benzodioxoles 0.978 Benzodioxoles 0.978 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 669.390 727 12.117 731133600619058508 731117953834976706 9708 +1 C41H54N2O6 [M + Na]+ C41H54N2NaO6+ Alkaloids 0.454 Tyrosine alkaloids 0.496 Isoquinoline alkaloids 0.241 Organic acids and derivatives 0.882 Carboxylic acids and derivatives 0.818 Amino acids, peptides, and analogues 0.557 Amino acids and derivatives 0.557 Amino acids and derivatives 0.557 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Ketones; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 693.388 727 12.117 731133632462214795 731117953910474182 9709 +1 C22H24NO4 [M + H]+ C22H25NO4+ Shikimates and Phenylpropanoids 0.735 Lysine alkaloids 0.740 Piperidine alkaloids 0.800 Organoheterocyclic compounds 0.999 Benzopyrans 0.460 1-benzopyrans 0.525 1-benzopyrans 0.525 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; 1-benzopyrans; Aryl ketones; Aralkylamines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 367.178 727 12.118 731133636262254248 731117953952417226 9711 +1 C15H22O [M + H]+ C15H23O+ Terpenoids 0.994 Sesquiterpenoids 0.964 Humulane sesquiterpenoids 0.337 Lipids and lipid-like molecules 0.792 Prenol lipids 0.811 Sesquiterpenoids 0.768 Sesquiterpenoids 0.768 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Carbonyl compounds; Cyclic ketones; Organic oxides; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 219.175 727 12.119 731133602036733296 731117953990165966 9712 +1 C41H54N2O6 [M + H]+ C41H55N2O6+ Alkaloids 0.978 Lysine alkaloids 0.981 Piperidine alkaloids 0.997 Organoheterocyclic compounds 1.000 Benzodioxoles 0.983 Benzodioxoles 0.983 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 671.406 727 12.119 731133639265375978 731117954027914706 9713 +1 C43H50N2O6 [M + H]+ C43H51N2O6+ Alkaloids 0.975 Lysine alkaloids 0.946 Piperidine alkaloids 0.990 Organoheterocyclic compounds 1.000 Benzodioxoles 0.995 Benzodioxoles 0.995 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 691.374 727 12.121 731133657942611831 731117954111800794 9715 +1 C32H36N2O6 [M + H]+ C32H37N2O6+ Alkaloids 0.457 Tyrosine alkaloids 0.101 Isoquinoline alkaloids 0.103 Organic acids and derivatives 0.898 Carboxylic acids and derivatives 0.824 Amino acids, peptides, and analogues 0.699 Amino acids and derivatives 0.700 Amino acids and derivatives 0.700 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Benzopyrans; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 545.265 727 12.121 731133811626105938 731117954069857750 9714 +1 C22H37NO2 [M + H]+ C22H38NO2+ Fatty acids 0.996 Fatty amides 0.987 N-acyl ethanolamines (endocannabinoids) 0.995 Lipids and lipid-like molecules 0.962 Fatty Acyls 0.915 Fatty amides 0.922 N-acyl amines 0.885 N-acyl amines 0.885 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acylethanolamines; Secondary carboxylic acid amides; Carbonyl compounds; 1,2-aminoalcohols; Amines; Alkanolamines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 348.290 727 12.123 731133622437828147 731117954149549534 9716 +1 C22H27NO3 [M + H]+ C22H28NO3+ Alkaloids 0.984 Lysine alkaloids 0.996 Piperidine alkaloids 0.998 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 354.207 728 12.125 731133605429925282 731117954229241318 9718 +1 C36H38N2O6 [M + Na]+ C36H38N2NaO6+ Alkaloids 0.634 Tyrosine alkaloids 0.590 Isoquinoline alkaloids 0.347 Benzenoids 0.972 Phenol ethers 0.652 Anisoles 0.529 Anisoles 0.529 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 617.263 728 12.129 731133685629212841 731117954262795754 9719 +1 C36H38N2O6 [M + H]+ C36H39N2O6+ Alkaloids 0.699 Tyrosine alkaloids 0.258 Isoquinoline alkaloids 0.182 Organic acids and derivatives 0.915 Carboxylic acids and derivatives 0.790 Amino acids, peptides, and analogues 0.571 Amino acids and derivatives 0.571 Amino acids and derivatives 0.571 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Ketones; Alkyl aryl ethers; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 595.281 728 12.131 731133718260898260 731117954304738798 9720 +1 C43H50N2O6 [M + Na]+ C43H50N2NaO6+ Alkaloids 0.846 Tyrosine alkaloids 0.833 Isoquinoline alkaloids 0.455 Organic nitrogen compounds 0.999 Organonitrogen compounds 0.999 Amines 0.732 Aralkylamines 0.573 Aralkylamines 0.573 Organic compounds; Organoheterocyclic compounds; Ketones; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 713.356 728 12.135 731133629723334253 731117954342487538 9721 +1 C18H13NO4 [M + H]+ C18H14NO4+ Alkaloids 1.000 Tyrosine alkaloids 0.998 Aporphine alkaloids 0.930 Alkaloids and derivatives 0.982 Aporphines 0.579 Aporphines 0.579 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Phenanthrenes and derivatives; Pyridines and derivatives; Alkyl aryl ethers; Anisoles; Lactams; Indoles and derivatives; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Aporphines; Isoindoles and derivatives; Isoindolones; Benzoquinolines; Phenol ethers; Benzenoids; Isoindolines; Isoquinolines and derivatives; Aristolactams; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 308.092 728 12.137 731133690087758003 731117954384430582 9722 +1 C33H38FN3O5 [M + H]+ C33H39FN3O5+ Alkaloids 0.467 Tryptophan alkaloids 0.341 Tropane alkaloids 0.324 Organic acids and derivatives 0.967 Carboxylic acids and derivatives 0.960 Amino acids, peptides, and analogues 0.884 Amino acids and derivatives 0.882 Carbamate esters 0.599 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Carbamic acids and derivatives; Organooxygen compounds; Amino acids and derivatives; Aryl fluorides; Carboxylic acid derivatives; Carbamate esters; Organofluorides; Carbonyl compounds; Piperidinecarboxylic acids and derivatives; Benzene and substituted derivatives; Piperidinecarboxylic acids; Benzenoids; Amines; Tertiary amines; Aryl halides; Aralkylamines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 576.287 728 12.138 731133719787624935 731117954422179322 9723 +1 C38H44N2O6 [M + H]+ C38H45N2O6+ Alkaloids 0.987 Lysine alkaloids 0.987 Piperidine alkaloids 0.997 Organoheterocyclic compounds 1.000 Benzodioxoles 0.994 Benzodioxoles 0.994 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 625.327 729 12.143 731133619749279254 731117954459928062 9724 +2 C19H23N5O3S [M + K]+ C19H23KN5O3S+ Alkaloids 0.496 Oligopeptides 0.057 Cyclamides 0.125 Organosulfur compounds 0.657 Thioethers 0.580 Aryl thioethers 0.578 Alkylarylthioethers 0.604 Alkylarylthioethers 0.604 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Thioethers; Benzenoids; Amines; Sulfenyl compounds; Alkylarylthioethers; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Aryl thioethers; Organic nitrogen compounds; Chemical entities 440.116 729 12.143 731133729115757137 731117954497676802 9725 +1 C20H22FN3O5 [M + K]+ C20H22FKN3O5+ Alkaloids 0.527 Ornithine alkaloids 0.305 Pyrroloquinoline alkaloids 0.241 Organic acids and derivatives 0.941 Carboxylic acids and derivatives 0.920 Amino acids, peptides, and analogues 0.735 Amino acids and derivatives 0.736 Amino acids and derivatives 0.736 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyridines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Aryl fluorides; Monocarboxylic acids and derivatives; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Aryl halides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 442.116 729 12.143 731133767560747896 731117954539619846 9726 +1 C14H15BN2O4 [M + H]+ C14H16BN2O4+ Amino acids and Peptides 0.153 Small peptides 0.127 Pinane monoterpenoids 0.271 Benzenoids 0.845 Benzene and substituted derivatives 0.517 Benzene and substituted derivatives 0.517 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Boronic acids; Organometallic compounds; Boronic acid derivatives; Carboxylic acid derivatives; Organometalloid compounds; Metalloheterocyclic compounds; Benzene and substituted derivatives; Benzenoids; Organoboron compounds; Organic salts; Organic oxides; Organic metalloid salts; Organic metal salts; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Alkylboranes; Monoalkylboranes; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 286.125 729 12.144 731133626900567625 731117954602534410 9727 +1 C27H46O9 [M + H]+ C27H47O9+ Fatty acids 0.998 Glycerolipids 0.970 Fatty acyl glycosides of mono- and disaccharides 0.187 Lipids and lipid-like molecules 0.992 Glycerolipids 0.860 Glycosylglycerols 0.883 Glycosylglycerols 0.883 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Glycerolipids; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Lineolic acids and derivatives; Glycosylglycerols; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 515.322 729 12.144 731133639194072799 731117954640283150 9728 +1 C38H55N3O4 [M + H]+ C38H56N3O4+ Alkaloids 0.168 Linear polyketides 0.314 Open-chain polyketides 0.287 Lipids and lipid-like molecules 0.607 Lipids and lipid-like molecules 0.607 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary alcohols; Carbonyl compounds; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 618.429 729 12.145 731133646034982656 731117954699003410 9729 +1 C18H28O [M + H]+ C18H29O+ Fatty acids 0.779 Fatty acyls 0.766 Fatty aldehydes 0.563 Lipids and lipid-like molecules 0.671 Lipids and lipid-like molecules 0.671 Organic compounds; Lipids and lipid-like molecules; Organooxygen compounds; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 261.221 729 12.145 731133605861938607 731117954753529366 9730 +1 C21H36O4 [M + H]+ C21H37O4+ Fatty acids 0.999 Glycerolipids 0.968 Monoacylglycerols 0.978 Lipids and lipid-like molecules 0.998 Fatty Acyls 0.979 Lineolic acids and derivatives 0.717 Lineolic acids and derivatives 0.717 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Glycerolipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Lineolic acids and derivatives; Carboxylic acid derivatives; Monoacylglycerols; Monocarboxylic acids and derivatives; Carboxylic acid esters; 1-monoacylglycerols; Secondary alcohols; Carbonyl compounds; Polyols; 1,2-diols; Monoradylglycerols; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 353.269 729 12.145 731133637809952446 731117954866775582 9732 +1 C21H34O3 [M + H]+ C21H35O3+ Fatty acids 0.998 Glycerolipids 0.986 Monoacylglycerols 0.628 Lipids and lipid-like molecules 0.995 Fatty Acyls 0.938 Lineolic acids and derivatives 0.511 Lineolic acids and derivatives 0.511 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Glycerolipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Lineolic acids and derivatives; Carboxylic acid derivatives; Monoacylglycerols; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Monoradylglycerols; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 335.259 729 12.145 731133639080826572 731117954795472410 9731 +1 C22H30O2 [M + H]+ C22H31O2+ Terpenoids 0.979 Diterpenoids 0.318 Apocarotenoids (β-) 0.070 Lipids and lipid-like molecules 0.915 Prenol lipids 0.803 Diterpenoids 0.516 Diterpenoids 0.516 Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Diterpenoids; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 327.232 729 12.146 731133823592455323 731117954917107234 9733 +1 C27H46O9 [M + H3N + H]+ C27H50NO9+ Fatty acids 1.000 Glycerolipids 0.998 Monoacylglycerols 0.391 Lipids and lipid-like molecules 0.999 Glycerolipids 0.984 Glycosylglycerols 0.976 Glycosylglycerols 0.976 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Glycerolipids; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Lineolic acids and derivatives; Glycosylglycerols; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 532.349 729 12.146 731133649428174637 731117954980021798 9734 +1 C27H46O9 [M - H2O + H]+ C27H45O8+ Fatty acids 1.000 Glycerolipids 1.000 Glycosyldiacylglycerols 0.759 Lipids and lipid-like molecules 0.998 Glycerolipids 0.990 Glycosylglycerols 0.998 Glycosylglycerols 0.998 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Glycerolipids; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Lineolic acids and derivatives; Glycosylglycerols; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 497.312 729 12.146 731133659884574627 731117955034547754 9735 +1 C28H42N4O5 [M + Na]+ C28H42N4NaO5+ Amino acids and Peptides 0.910 Oligopeptides 0.847 Cyclic peptides 0.278 Organic acids and derivatives 0.991 Carboxylic acids and derivatives 0.973 Amino acids, peptides, and analogues 0.897 Amino acids and derivatives 0.887 N-acyl-alpha amino acids and derivatives 0.611 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 537.304 729 12.146 731133608516933071 731117955101656622 9736 +1 C21H25NO3 [M + H]+ C21H26NO3+ Alkaloids 0.998 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 340.191 729 12.147 731133614644811233 731117955210708534 9738 +1 C28H31NO6 [M + Na]+ C28H31NNaO6+ Alkaloids 0.338 Pseudoalkaloids (transamidation) 0.122 Isoquinoline alkaloids 0.100 Organoheterocyclic compounds 0.926 Pyrans 0.540 Pyranones and derivatives 0.512 Pyranones and derivatives 0.512 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Pyranones and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 500.205 729 12.148 731133619967383073 731117955252651578 9739 +1 C18H19NO3 [M + H]+ C18H20NO3+ Alkaloids 0.911 Lysine alkaloids 0.900 Piperidine alkaloids 0.926 Organoheterocyclic compounds 1.000 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 298.144 729 12.148 731133646446024458 731117955294594622 9740 +1 C21H25NO3 [M + Na]+ C21H25NNaO3+ Alkaloids 0.847 Lysine alkaloids 0.299 Piperidine alkaloids 0.257 Benzenoids 0.941 Phenol ethers 0.527 Phenol ethers 0.527 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Ketones; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 362.173 729 12.148 731133616238646764 731117955420423754 9743 +1 C28H31NO6 [M + H]+ C28H32NO6+ Alkaloids 0.957 Lysine alkaloids 0.973 Piperidine alkaloids 0.997 Organoheterocyclic compounds 1.000 Benzodioxoles 0.995 Benzodioxoles 0.995 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 478.223 729 12.148 731133982992785863 731117955378480710 9742 +1 C15H32N2O4 [M + K]+ C15H32KN2O4+ Amino acids and Peptides 0.760 Lysine alkaloids 0.581 Piperidine alkaloids 0.337 Lipids and lipid-like molecules 0.601 Fatty Acyls 0.531 Fatty Acyls 0.531 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 343.200 729 12.151 731133627814925920 731117955462366798 9744 +1 C32H52N6O10 [M + H]+ C32H53N6O10+ Amino acids and Peptides 0.834 Oligopeptides 0.936 Cyclic peptides 0.761 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.992 Amino acids, peptides, and analogues 0.873 Peptides 0.528 Peptides 0.528 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 681.382 729 12.152 731133655455389513 731117955504309842 9745 +1 C22H31NO4 [M + H]+ C22H32NO4+ Alkaloids 0.505 Tyrosine alkaloids 0.125 Isoquinoline alkaloids 0.042 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.695 Alkyl aryl ethers 0.646 Alkyl aryl ethers 0.646 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 374.233 729 12.153 731133631992452736 731117955546252886 9746 +1 C18H16O6 [M + H]+ C18H17O6+ Shikimates and Phenylpropanoids 1.000 Flavonoids 0.993 Flavones 0.856 Phenylpropanoids and polyketides 0.997 Flavonoids 0.981 O-methylated flavonoids 0.987 5-O-methylated flavonoids 0.635 5-O-methylated flavonoids 0.635 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Phenols; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Flavones; Benzene and substituted derivatives; Phenol ethers; Benzenoids; O-methylated flavonoids; 5-O-methylated flavonoids; 7-O-methylated flavonoids; 4'-O-methylated flavonoids; Hydroxyflavonoids; 5-hydroxyflavonoids; 1-benzopyrans; Vinylogous acids; Vinylogous esters; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 329.103 729 12.154 731133656881452895 731117955584001626 9747 +1 C29H47N5O6 [M + K]+ C29H47KN5O6+ Amino acids and Peptides 0.780 Oligopeptides 0.773 Open-chain polyketides 0.200 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.989 Amino acids, peptides, and analogues 0.878 Amino acids and derivatives 0.865 Alpha amino acids and derivatives 0.736 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 600.316 729 12.156 731133669896378345 731117955625944670 9748 +1 C26H40N2O4 [M + H]+ C26H41N2O4+ Alkaloids 0.381 Lysine alkaloids 0.333 Piperidine alkaloids 0.487 Lipids and lipid-like molecules 0.725 Fatty Acyls 0.641 Fatty amides 0.625 N-acyl amines 0.587 N-acyl amines 0.587 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Amines; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 445.307 729 12.157 731133676611459126 731117955663693410 9749 +1 C17H29N2O3S [M + H]+ C17H30N2O3S+ Alkaloids 0.962 Lysine alkaloids 0.968 Piperidine alkaloids 0.982 Organoheterocyclic compounds 1.000 Benzodioxoles 0.987 Benzodioxoles 0.987 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Thioethers; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Sulfenyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 342.197 730 12.159 731133670722656244 731117955701442150 9750 +1 C21H22NO3 [M + H]+ C21H23NO3+ Alkaloids 0.997 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Alkaloids and derivatives 0.741 Alkaloids and derivatives 0.741 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 337.168 730 12.160 731133697335515393 731117955743385194 9751 +1 C24H33NO4 [M + H]+ C24H34NO4+ Alkaloids 0.624 Lysine alkaloids 0.785 Piperidine alkaloids 0.920 Lipids and lipid-like molecules 0.663 Fatty Acyls 0.681 Fatty amides 0.681 N-acyl amines 0.604 N-acyl amines 0.604 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 400.249 730 12.161 731133641639352053 731117955781133934 9752 +1 C21H25NO3 [M + K]+ C21H25KNO3+ Alkaloids 0.573 Lysine alkaloids 0.660 Piperidine alkaloids 0.837 Organoheterocyclic compounds 0.979 Benzodioxoles 0.986 Benzodioxoles 0.986 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 378.147 730 12.162 731133660568246191 731117955818882674 9753 +1 C16H12O3 [M + H]+ C16H13O3+ Shikimates and Phenylpropanoids 0.986 Flavonoids 0.443 Chalcones 0.654 Organoheterocyclic compounds 0.994 Benzodioxoles 0.991 Benzodioxoles 0.991 Organic compounds; Organoheterocyclic compounds; Styrenes; Ketones; Ethers; Phenylpropanoids and polyketides; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Alpha,beta-unsaturated carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 253.086 730 12.163 731133647846922006 731117955856631414 9754 +1 C21H23NO7 [M + H]+ C21H24NO7+ Alkaloids 0.995 Lysine alkaloids 0.987 Piperidine alkaloids 0.994 Organoheterocyclic compounds 1.000 Benzodioxoles 0.991 Benzodioxoles 0.991 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 402.155 730 12.163 731133672878528522 731117955898574458 9755 +1 C42H46N2O6 [M + Na]+ C42H46N2NaO6+ Alkaloids 0.802 Tyrosine alkaloids 0.840 Isoquinoline alkaloids 0.469 Benzenoids 0.985 Benzene and substituted derivatives 0.917 Diphenylmethanes 0.601 Diphenylmethanes 0.601 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Diphenylmethanes; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 697.325 730 12.163 731133680491190363 731117955936323198 9756 +2 C36H48O5 [M + K]+ C36H48KO5+ Terpenoids 0.970 Carotenoids (C40) 0.810 Carotenoids (C40, β-β) 0.345 Lipids and lipid-like molecules 0.912 Prenol lipids 0.821 Prenol lipids 0.821 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 599.312 730 12.164 731133675743238190 731117955978266242 9757 +3 C20H26FN3O [M + H]+ C20H27FN3O+ Alkaloids 0.747 Ornithine alkaloids 0.060 Carboline alkaloids 0.079 Benzenoids 0.986 Benzene and substituted derivatives 0.819 Halobenzenes 0.517 Fluorobenzenes 0.579 Fluorobenzenes 0.579 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Organofluorides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 344.213 730 12.164 731133657208608618 731117956020209286 9758 +3 C28H29N5O2 [M + Na]+ C28H29N5NaO2+ Alkaloids 0.828 Tryptophan alkaloids 0.253 Other indole diketopiperazine alkaloids 0.120 Organoheterocyclic compounds 0.998 Indoles and derivatives 0.615 Indoles 0.659 Indoles 0.659 Organic compounds; Organoheterocyclic compounds; Pyrroles; Lactams; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Substituted pyrroles; Benzene and substituted derivatives; Benzenoids; Indoles; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 490.221 730 12.164 731133699579468057 731117956192175754 9759 +1 C23H32N2O3 [M + H]+ C23H33N2O3+ Alkaloids 0.997 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 385.249 730 12.167 731133694269479128 731117956234118798 9760 +1 C21H23NO4 [M + H]+ C21H24NO4+ Alkaloids 0.994 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 354.170 730 12.167 731133715769481627 731117956280256146 9761 +1 C17H23FN4O2 [M + K]+ C17H23FKN4O2+ Alkaloids 0.602 Small peptides 0.020 Pyridine alkaloids 0.016 Organic acids and derivatives 0.824 Carboxylic acids and derivatives 0.784 Amino acids, peptides, and analogues 0.624 Amino acids and derivatives 0.624 Amino acids and derivatives 0.624 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Imidazoles; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Benzimidazoles; Organooxygen compounds; Amino acids and derivatives; Azoles; Carboxylic acid amides; Aryl fluorides; Carboxylic acid derivatives; Dialkyl ethers; Organofluorides; Benzenoids; Amines; Tertiary amines; Tertiary alkylarylamines; Aryl halides; Dialkylarylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 373.143 730 12.167 731133706202274117 731117956318004886 9762 +1 C33H53N5O5 [M + H]+ C33H54N5O5+ Amino acids and Peptides 0.917 Oligopeptides 0.971 Depsipeptides 0.317 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.997 Amino acids, peptides, and analogues 0.984 Peptides 0.623 Peptides 0.623 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; N-acylpyrrolidines; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Valine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 600.414 730 12.167 731133706655258961 731117956364142234 9763 +1 C16H19NO3 [M + H]+ C16H20NO3+ Alkaloids 0.286 Phenylpropanoids (C6-C3) 0.281 Piperidine alkaloids 0.374 Organoheterocyclic compounds 0.995 Benzodioxoles 0.988 Benzodioxoles 0.988 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 274.144 730 12.168 731133659792299929 731117956401890974 9764 +1 C34H42N2O6 [M + H]+ C34H43N2O6+ Alkaloids 0.787 Lysine alkaloids 0.530 Piperidine alkaloids 0.754 Organoheterocyclic compounds 0.998 Benzodioxoles 0.990 Benzodioxoles 0.990 Organic compounds; Organoheterocyclic compounds; Styrenes; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 575.312 730 12.168 731133729472272987 731117956452222626 9765 +1 C23H31NO4 [M + H]+ C23H32NO4+ Alkaloids 0.753 Lysine alkaloids 0.916 Piperidine alkaloids 0.958 Lipids and lipid-like molecules 0.718 Fatty Acyls 0.715 Fatty amides 0.621 N-acyl amines 0.571 N-acyl amines 0.571 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 386.233 730 12.169 731133697599756556 731117956494165670 9766 +1 C21H27NO3 [M + H]+ C21H28NO3+ Alkaloids 0.995 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 342.207 730 12.170 731133664682858445 731117956544497322 9767 +1 C16H28N3O5 [M + H]+ C16H29N3O5+ Amino acids and Peptides 0.719 Lysine alkaloids 0.266 Piperidine alkaloids 0.236 Organic acids and derivatives 0.992 Carboxylic acids and derivatives 0.948 Carboxylic acid derivatives 0.926 Carboxylic acid amides 0.840 Secondary carboxylic acid amides 0.694 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 343.210 730 12.171 731133708332980573 731117956586440366 9768 +1 C26H31NO4 [M + H]+ C26H32NO4+ Alkaloids 0.706 Lysine alkaloids 0.961 Piperidine alkaloids 0.982 Organoheterocyclic compounds 0.998 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 422.233 730 12.172 731133655992260436 731117956628383410 9769 +6 C15H28N5O2P [M + Na]+ C15H28N5NaO2P+ Alkaloids 0.868 Pseudoalkaloids (transamidation) 0.209 Purine alkaloids 0.069 Organoheterocyclic compounds 0.977 Diazines 0.836 Pyrimidines and pyrimidine derivatives 0.869 Aminopyrimidines and derivatives 0.842 Aminopyrimidines and derivatives 0.842 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Organonitrogen compounds; Organooxygen compounds; Organophosphorus compounds; Azoles; Aminopyrimidines and derivatives; Diazines; Amines; Primary amines; Imidolactams; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 364.189 730 12.172 731133658273961863 731117956666132150 9770 +1 C38H49N3O6 [M + H]+ C38H50N3O6+ Alkaloids 0.937 Lysine alkaloids 0.094 Piperidine alkaloids 0.132 Organic acids and derivatives 0.989 Carboxylic acids and derivatives 0.981 Amino acids, peptides, and analogues 0.929 Amino acids and derivatives 0.928 Amino acids and derivatives 0.928 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 644.369 730 12.172 731133682194077806 731117956703880890 9771 +1 C17H19NO3 [M + H]+ C17H20NO3+ Alkaloids 0.998 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 286.144 731 12.175 731133731980466801 731117956741629630 9772 +1 C30H43NO5 [M + H]+ C30H44NO5+ Polyketides 0.152 Pseudoalkaloids (transamidation) 0.298 Cytochalasan alkaloids 0.128 Benzenoids 0.536 Benzenoids 0.536 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary alcohols; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 498.322 731 12.176 731133722073520651 731117956833904322 9773 +1 C36H42N2O6 [M + Na]+ C36H42N2NaO6+ Alkaloids 0.890 Tyrosine alkaloids 0.855 Isoquinoline alkaloids 0.316 Benzenoids 0.936 Phenol ethers 0.515 Phenol ethers 0.515 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 621.294 731 12.176 731133825396006061 731117956871653062 9774 +1 C40H54O4 [M + H]+ C40H55O4+ Terpenoids 1.000 Carotenoids (C40) 0.985 Carotenoids (C40, β-β) 0.492 Lipids and lipid-like molecules 0.986 Prenol lipids 0.995 Tetraterpenoids 0.806 Carotenoids 0.789 Xanthophylls 0.789 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 599.411 731 12.176 731133717275236774 731117956972316362 9775 +1 C14H24N6O4 [M + Na]+ C14H24N6NaO4+ Amino acids and Peptides 0.949 Small peptides 0.942 Dipeptides 0.541 Organic acids and derivatives 0.962 Carboxylic acids and derivatives 0.920 Amino acids, peptides, and analogues 0.943 Peptides 0.729 Peptides 0.729 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Imidazoles; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Guanidines; Azoles; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; Substituted imidazoles; N-substituted imidazoles; N-acyl-alpha amino acids; Amines; Primary amines; Carboximidamides; Organic 1,3-dipolar compounds; Propargyl-type 1,3-dipolar organic compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Amino acids; Histidine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 363.176 731 12.177 731133826071289016 731117957022648014 9776 +1 C31H34O7 [M + H]+ C31H35O7+ Shikimates and Phenylpropanoids 0.999 Lignans 0.997 Neolignans 0.745 Lignans, neolignans and related compounds 0.952 Furanoid lignans 0.928 Tetrahydrofuran lignans 0.865 7,7'-epoxylignans 0.919 7,7'-epoxylignans 0.919 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 7,7'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 519.239 731 12.179 731133820438338693 731117957064591058 9777 +1 C16H26N3O5 [M + H]+ C16H27N3O5+ Alkaloids 0.993 Lysine alkaloids 0.993 Piperidine alkaloids 0.997 Organoheterocyclic compounds 1.000 Benzodioxoles 0.985 Benzodioxoles 0.985 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 341.194 731 12.184 731133662644426682 731117957102339798 9778 +3 C26H54N8O10 [M + K]+ C26H54KN8O10+ Alkaloids 0.946 Lysine alkaloids 0.890 Piperidine alkaloids 0.894 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.966 Amino acids, peptides, and analogues 0.605 Amino acids and derivatives 0.595 Amino acids and derivatives 0.595 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Organic carbonic acids and derivatives; Carboxylic acid amides; Ureas; Carboxylic acid derivatives; Acetals; Secondary alcohols; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 677.359 731 12.184 731133764872199022 731117957144282842 9779 +1 C17H23NO2 [M + H]+ C17H24NO2+ Alkaloids 0.883 Lysine alkaloids 0.874 Piperidine alkaloids 0.957 Organoheterocyclic compounds 0.993 Piperidines 0.987 N-acylpiperidines 0.640 N-acylpiperidines 0.640 Organic compounds; Organoheterocyclic compounds; Phenols; Piperidines; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 274.181 731 12.185 731133734132144775 731117957186225886 9780 +1 C23H28O6 [M + H]+ C23H29O6+ Shikimates and Phenylpropanoids 0.938 Lignans 0.959 Furanoid lignans 0.316 Benzenoids 0.998 Benzene and substituted derivatives 0.935 Phenylpropanes 0.519 Phenylpropanes 0.519 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Phenylpropanes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 401.197 731 12.187 731133830798269655 731117957223974626 9781 +1 C34H38N2O6 [M + H]+ C34H39N2O6+ Alkaloids 0.871 Tyrosine alkaloids 0.655 Isoquinoline alkaloids 0.151 Benzenoids 0.997 Phenol ethers 0.749 Anisoles 0.595 Anisoles 0.595 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Benzenediols; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 571.281 731 12.190 731133725240220218 731117957261723366 9782 +1 C25H32O8 [M + Na]+ C25H32NaO8+ Shikimates and Phenylpropanoids 0.961 Lignans 0.983 Neolignans 0.712 Lignans, neolignans and related compounds 0.587 Lignans, neolignans and related compounds 0.587 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Carboxylic acids and derivatives; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Phenylpropanes; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 483.200 732 12.192 731133714901260677 731117957303666410 9783 +1 C21H23NO3 [M + Na]+ C21H23NNaO3+ Alkaloids 0.517 Tryptophan alkaloids 0.201 Simple indole alkaloids 0.235 Benzenoids 0.945 Benzene and substituted derivatives 0.734 Benzene and substituted derivatives 0.734 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 360.157 732 12.195 731133737026214580 731117957416912626 9786 +1 C22H33NO4 [M + Na]+ C22H33NNaO4+ Amino acids and Peptides 0.265 Pseudoalkaloids (transamidation) 0.299 Cytochalasan alkaloids 0.323 Lipids and lipid-like molecules 0.582 Lipids and lipid-like molecules 0.582 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 398.231 732 12.195 731133664083072965 731117957492410106 9788 +1 C38H50O12 [M + H]+ C38H51O12+ Polyketides 0.763 Macrolides 0.524 Spirotetronate macrolides 0.277 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.548 Glycosyl compounds 0.551 Glycosyl compounds 0.551 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; Polyols; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 699.341 732 12.195 731133668533229534 731117957538547454 9789 +1 C22H33NO4 [M + H]+ C22H34NO4+ Alkaloids 0.702 Lysine alkaloids 0.383 Piperidine alkaloids 0.247 Lipids and lipid-like molecules 0.583 Fatty Acyls 0.639 Fatty amides 0.653 N-acyl amines 0.622 N-acyl amines 0.622 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 376.249 732 12.195 731133739966421695 731117957454661366 9787 +1 C22H46N2O2 [M + H]+ C22H47N2O2+ Fatty acids 0.998 Fatty amides 0.834 N-acyl ethanolamines (endocannabinoids) 0.844 Lipids and lipid-like molecules 0.804 Fatty Acyls 0.767 Fatty amides 0.751 N-acyl amines 0.675 N-acyl amines 0.675 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; 1,2-aminoalcohols; Trialkylamines; Amines; Tertiary amines; Alkanolamines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 371.364 732 12.196 731133715098392973 731117957576296194 9790 +1 C15H24O [M - H2O + H]+ C15H23+ Terpenoids 0.996 Sesquiterpenoids 0.952 Caryophyllane sesquiterpenoids 0.135 Lipids and lipid-like molecules 0.853 Prenol lipids 0.856 Sesquiterpenoids 0.649 Sesquiterpenoids 0.649 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 203.180 732 12.198 731133665077123033 731117957622433542 9791 +1 C23H28O7 [M + H3N + H]+ C23H32NO7+ Shikimates and Phenylpropanoids 0.998 Lignans 0.999 Furanoid lignans 0.967 Lignans, neolignans and related compounds 0.877 Furanoid lignans 0.856 Tetrahydrofuran lignans 0.696 7,7'-epoxylignans 0.804 7,7'-epoxylignans 0.804 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Acetals; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 434.218 732 12.198 731133675223144480 731117957664376586 9792 +1 C27H35NO5 [M + H]+ C27H36NO5+ Alkaloids 0.575 Linear polyketides 0.501 Open-chain polyketides 0.156 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Ethers 0.852 Alkyl aryl ethers 0.599 Alkyl aryl ethers 0.599 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 454.259 732 12.199 731133858367430159 731117957702125326 9793 +1 C16H14O3 [M + H]+ C16H15O3+ Shikimates and Phenylpropanoids 0.869 Coumarins 0.203 Furocoumarins 0.133 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.720 Alkyl aryl ethers 0.608 Alkyl aryl ethers 0.608 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 255.102 732 12.199 731133671750260735 731117957781817110 9795 +1 C26H35NO3 [M + H]+ C26H36NO3+ Fatty acids 0.147 Fatty amides 0.231 Piperidine alkaloids 0.324 Lipids and lipid-like molecules 0.828 Fatty Acyls 0.835 Fatty amides 0.790 N-acyl amines 0.775 N-acyl amines 0.775 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 410.270 732 12.200 731133683628529808 731117957819565850 9796 +1 C36H40N2O6 [M + Na]+ C36H40N2NaO6+ Polyketides 0.731 Macrolides 0.582 Erythromycins 0.412 Organoheterocyclic compounds 0.954 Azoles 0.515 Oxazoles 0.803 Oxazoles 0.803 Organic compounds; Organoheterocyclic compounds; Lactones; Oxazoles; Ketones; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 619.279 732 12.202 731133730206276198 731117957941200674 9798 +1 C36H40N2O6 [M + H]+ C36H41N2O6+ Alkaloids 0.997 Lysine alkaloids 0.991 Piperidine alkaloids 0.995 Alkaloids and derivatives 0.751 Alkaloids and derivatives 0.751 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 597.297 732 12.204 731133693124434125 731117957983143718 9800 +1 C14H25NO [M + H]+ C14H26NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.997 Lipids and lipid-like molecules 0.985 Fatty Acyls 0.986 Fatty amides 0.973 N-acyl amines 0.974 N-acyl amines 0.974 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 224.201 732 12.204 731133683955685532 731117958025086762 9801 +1 C22H39NO3 [M + H]+ C22H40NO3+ Fatty acids 1.000 Fatty amides 0.997 N-acyl ethanolamines (endocannabinoids) 0.906 Lipids and lipid-like molecules 0.968 Fatty Acyls 0.965 Fatty amides 0.955 N-acyl amines 0.927 N-acyl amines 0.927 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 366.301 732 12.204 731133683154573444 731117958100584242 9803 +1 C34H38N2O6 [M + Na]+ C34H38N2NaO6+ Alkaloids 0.972 Tyrosine alkaloids 0.932 Isoquinoline alkaloids 0.590 Organic acids and derivatives 0.692 Carboxylic acids and derivatives 0.673 Amino acids, peptides, and analogues 0.610 Amino acids and derivatives 0.610 Amino acids and derivatives 0.610 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 593.263 732 12.204 731133701827615010 731117958062835502 9802 +1 C35H38N2O6 [M + Na]+ C35H38N2NaO6+ Alkaloids 0.957 Tyrosine alkaloids 0.940 Isoquinoline alkaloids 0.695 Benzenoids 0.986 Phenol ethers 0.549 Phenol ethers 0.549 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Piperidines; Ethers; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 605.263 732 12.206 731133692390430910 731117958150915894 9804 +1 C36H44N2O6 [M + H]+ C36H45N2O6+ Amino acids and Peptides 0.414 Linear polyketides 0.215 Piperidine alkaloids 0.084 Lipids and lipid-like molecules 0.505 Fatty Acyls 0.505 Fatty amides 0.630 N-acyl amines 0.634 N-acyl amines 0.634 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 601.328 732 12.207 731133728444668485 731117958188664634 9805 +1 C21H23NO3 [M + H]+ C21H24NO3+ Alkaloids 0.998 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Alkaloids and derivatives 0.595 Alkaloids and derivatives 0.595 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 338.176 732 12.208 731133852621233620 731117958238996286 9806 +1 C35H38N2O6 [M + H]+ C35H39N2O6+ Alkaloids 0.975 Lysine alkaloids 0.785 Piperidine alkaloids 0.929 Organoheterocyclic compounds 1.000 Benzodioxoles 0.996 Benzodioxoles 0.996 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 583.281 733 12.209 731133718051183037 731117958280939330 9807 +1 C19H27NO2 [M + H]+ C19H28NO2+ Alkaloids 0.525 Pseudoalkaloids (transamidation) 0.242 N-acyl amines 0.066 Benzenoids 0.967 Benzene and substituted derivatives 0.981 Phenethylamines 0.565 Phenethylamines 0.565 Organic compounds; Lipids and lipid-like molecules; Phenols; Phenethylamines; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Benzene and substituted derivatives; Benzenoids; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 302.212 733 12.209 731133709566105960 731117958318688070 9808 +1 C15H18O3 [M + H]+ C15H19O3+ Terpenoids 0.574 Sesquiterpenoids 0.457 Naphthoquinones 0.175 Benzenoids 0.946 Phenol ethers 0.794 Anisoles 0.807 Anisoles 0.807 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 247.133 733 12.211 731133704415500589 731117958398379854 9810 +1 C25H35NO7 [M + H]+ C25H36NO7+ Shikimates and Phenylpropanoids 0.239 Lignans 0.346 Furanoid lignans 0.030 Benzenoids 0.993 Phenol ethers 0.987 Anisoles 0.976 Anisoles 0.976 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Dialkyl ethers; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 462.249 733 12.212 731133776016464805 731117958436128594 9811 +1 C33H58N2O6 [M + Na]+ C33H58N2NaO6+ Polyketides 0.757 Linear polyketides 0.891 Open-chain polyketides 0.916 Organic acids and derivatives 0.985 Carboxylic acids and derivatives 0.965 Amino acids, peptides, and analogues 0.712 Amino acids and derivatives 0.708 Amino acids and derivatives 0.708 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 601.417 733 12.213 731133720538405375 731117958557763418 9813 +1 C23H28O7 [M + H]+ C23H29O7+ Shikimates and Phenylpropanoids 0.997 Lignans 0.999 Furanoid lignans 0.969 Lignans, neolignans and related compounds 0.850 Furanoid lignans 0.843 Tetrahydrofuran lignans 0.696 7,7'-epoxylignans 0.804 7,7'-epoxylignans 0.804 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Acetals; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 417.192 733 12.213 731133740717202131 731117958482265942 9812 +1 C23H28O7 [M - H2O + H]+ C23H27O6+ Shikimates and Phenylpropanoids 0.997 Lignans 0.999 Furanoid lignans 0.948 Lignans, neolignans and related compounds 0.885 Furanoid lignans 0.847 Tetrahydrofuran lignans 0.608 7,7'-epoxylignans 0.739 7,7'-epoxylignans 0.739 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Acetals; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 399.181 733 12.214 731133783364885425 731117958599706462 9815 +1 C37H45N3O6 [M + H]+ C37H46N3O6+ Alkaloids 0.909 Lysine alkaloids 0.112 Piperidine alkaloids 0.202 Organic acids and derivatives 0.941 Carboxylic acids and derivatives 0.908 Amino acids, peptides, and analogues 0.787 Amino acids and derivatives 0.786 Amino acids and derivatives 0.786 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 628.339 733 12.215 731133809524759611 731117958637455202 9816 +1 C22H27NO3 [M + H]+ C22H28NO3+ Alkaloids 0.879 Lysine alkaloids 0.970 Piperidine alkaloids 0.983 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 354.207 733 12.215 731133861106310683 731117958675203942 9817 +1 C17H27NO [M + H]+ C17H28NO+ Fatty acids 0.525 Diterpenoids 0.509 Primary amides 0.069 Lipids and lipid-like molecules 0.786 Prenol lipids 0.620 Prenol lipids 0.620 Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 262.217 733 12.216 731133692927301833 731117958717146986 9818 +1 C24H41NO2 [M + H]+ C24H42NO2+ Alkaloids 0.667 Fatty amides 0.454 N-acyl amines 0.237 Benzenoids 0.985 Phenols 0.964 Benzenediols 0.858 Catechols 0.822 Catecholamines and derivatives 0.631 Organic compounds; Phenols; Catechols; Catecholamines and derivatives; Organonitrogen compounds; Organooxygen compounds; Benzenediols; Benzene and substituted derivatives; Benzenoids; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 376.322 733 12.217 731133695775234287 731117958754895726 9819 +1 C14H14O3 [M + H]+ C14H15O3+ Shikimates and Phenylpropanoids 0.610 Coumarins 0.267 Kavalactones and derivatives 0.160 Benzenoids 0.982 Phenol ethers 0.771 Anisoles 0.770 Anisoles 0.770 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 231.102 733 12.219 731133697092245750 731117958792644466 9820 +1 C34H40N2O7 [M + H]+ C34H41N2O7+ Alkaloids 0.353 Tyrosine alkaloids 0.692 Isoquinoline alkaloids 0.334 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.894 Alkyl aryl ethers 0.574 Alkyl aryl ethers 0.574 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Alcohols and polyols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Benzenoids; Amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 589.292 733 12.222 731133873445953148 731117958830393206 9821 +1 C18H20NO3 [M + H]+ C18H21NO3+ Alkaloids 0.997 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 299.152 734 12.226 731133704767822136 731117958872336250 9822 +2 C38H50N4O9 [M + H]+ C38H51N4O9+ Amino acids and Peptides 0.722 Oligopeptides 0.774 Linear peptides 0.160 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.998 Amino acids, peptides, and analogues 0.971 Peptides 0.652 Peptides 0.652 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Phenol ethers; Benzenoids; Fatty Acyls; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 707.369 734 12.228 731133746815720170 731117958905890686 9823 +2 C43H50N2O7 [M + Na]+ C43H50N2NaO7+ Polyketides 0.340 Linear polyketides 0.457 Open-chain polyketides 0.218 Benzenoids 0.890 Benzene and substituted derivatives 0.802 Benzene and substituted derivatives 0.802 Organic compounds; Organoheterocyclic compounds; Ketones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 729.351 734 12.228 731133748296309504 731117958947833730 9824 +1 C36H38N2O6 [M + H]+ C36H39N2O6+ Alkaloids 0.745 Tyrosine alkaloids 0.340 Isoquinoline alkaloids 0.164 Organic acids and derivatives 0.941 Carboxylic acids and derivatives 0.873 Amino acids, peptides, and analogues 0.675 Amino acids and derivatives 0.674 Amino acids and derivatives 0.674 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 595.281 734 12.229 731133876553932456 731117958985582470 9825 +1 C20H37NO2 [M + H]+ C20H38NO2+ Fatty acids 1.000 Fatty amides 0.999 N-acyl ethanolamines (endocannabinoids) 0.973 Lipids and lipid-like molecules 0.985 Fatty Acyls 0.989 Fatty amides 0.983 N-acyl amines 0.982 N-acyl amines 0.982 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acylethanolamines; Secondary carboxylic acid amides; Carbonyl compounds; 1,2-aminoalcohols; Alkanolamines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 324.290 734 12.230 731133705015286083 731117959023331210 9826 +1 C22H26O6 [M + H]+ C22H27O6+ Shikimates and Phenylpropanoids 0.988 Lignans 0.992 Furanoid lignans 0.758 Lignans, neolignans and related compounds 0.762 Furanoid lignans 0.709 Furanoid lignans 0.709 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Acetals; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 387.181 734 12.236 731133710052645236 731117959107217298 9828 +1 C24H33NO6 [M + H]+ C24H34NO6+ Polyketides 0.765 Cyclic polyketides 0.951 4-pyrone derivatives 0.245 Benzenoids 0.789 Phenol ethers 0.633 Anisoles 0.630 Anisoles 0.630 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 432.239 734 12.236 731133718227343818 731117959149160342 9829 +1 C23H31NO2 [M + H]+ C23H32NO2+ Alkaloids 0.806 Tryptophan alkaloids 0.273 Quinoline alkaloids 0.138 Benzenoids 0.654 Benzenoids 0.654 Organic compounds; Organoheterocyclic compounds; Ketones; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzenoids; Vinylogous amides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 354.243 734 12.237 731133720240609779 731117959191103386 9830 +1 C19H25NO [M + H]+ C19H26NO+ Alkaloids 0.293 Lysine alkaloids 0.169 Cinnamic acid amides 0.088 Benzenoids 0.997 Benzene and substituted derivatives 0.987 Benzene and substituted derivatives 0.987 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 284.202 734 12.237 731133732890630780 731117959237240734 9831 +1 C22H26O6 [M - H2O + H]+ C22H25O5+ Shikimates and Phenylpropanoids 0.978 Lignans 0.944 Furanoid lignans 0.669 Organoheterocyclic compounds 0.956 Benzodioxoles 0.837 Benzodioxoles 0.837 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Acetals; Carbonyl compounds; Phenol ethers; Benzenoids; Cyclic ketones; Vinylogous esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 369.170 734 12.238 731133723356977687 731117959279183778 9832 +1 C16H25NO [M + H]+ C16H26NO+ Fatty acids 0.316 Fatty amides 0.389 Cinnamic acid amides 0.121 Organoheterocyclic compounds 0.815 Pyrrolidines 0.825 N-acylpyrrolidines 0.639 N-acylpyrrolidines 0.639 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 248.201 734 12.238 731133853384596959 731117959325321126 9833 +1 C36H32O8 [M + H]+ C36H33O8+ Polyketides 0.966 Naphthalenes 0.935 Bisnaphthalenes 0.949 Benzenoids 0.999 Perylenequinones 0.617 Perylenequinones 0.617 Organic compounds; Naphthalenes; Phenanthrenes and derivatives; Alkyl aryl ethers; Alcohols and polyols; Phenols; Ethers; Organic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Naphthols and derivatives; Benzenoids; Perylenequinones; Phenanthrols; Vinylogous acids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 593.218 734 12.239 731134094682907658 731117959371458474 9834 +1 C23H33NO3 [M + H]+ C23H34NO3+ Alkaloids 0.972 Lysine alkaloids 0.975 Piperidine alkaloids 0.994 Organoheterocyclic compounds 0.983 Piperidines 0.960 N-acylpiperidines 0.969 N-acylpiperidines 0.969 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 372.254 734 12.239 731133717992462770 731117959409207214 9835 +1 C15H22O [M + H]+ C15H23O+ Terpenoids 0.996 Sesquiterpenoids 0.975 Humulane sesquiterpenoids 0.382 Lipids and lipid-like molecules 0.800 Prenol lipids 0.799 Sesquiterpenoids 0.788 Sesquiterpenoids 0.788 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Carbonyl compounds; Cyclic ketones; Organic oxides; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 219.175 734 12.240 731133718999095776 731117959459538866 9836 +1 C16H17NO3 [M + H]+ C16H18NO3+ Alkaloids 0.807 Lysine alkaloids 0.610 Piperidine alkaloids 0.617 Organoheterocyclic compounds 1.000 Benzodioxoles 0.995 Benzodioxoles 0.995 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 272.129 734 12.241 731133723793185328 731117959501481910 9837 +1 C40H54O4 [M + H]+ C40H55O4+ Terpenoids 1.000 Carotenoids (C40) 0.989 Carotenoids (C40, β-β) 0.540 Lipids and lipid-like molecules 0.988 Prenol lipids 0.996 Tetraterpenoids 0.816 Carotenoids 0.800 Xanthophylls 0.797 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 599.410 734 12.241 731133752087960341 731117959551813562 9838 +1 C43H48N2O7 [M + H]+ C43H49N2O7+ Alkaloids 0.662 Tyrosine alkaloids 0.407 Isoquinoline alkaloids 0.115 Organoheterocyclic compounds 0.933 Piperidines 0.752 N-acylpiperidines 0.598 N-acylpiperidines 0.598 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 705.354 735 12.242 731133751437843212 731117959593756606 9839 +1 C17H14O4 [M + H]+ C17H15O4+ Shikimates and Phenylpropanoids 0.987 Flavonoids 0.268 Chalcones 0.223 Organoheterocyclic compounds 0.961 Benzodioxoles 0.965 Benzodioxoles 0.965 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Benzodioxoles; Organooxygen compounds; Acetals; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 283.097 735 12.244 731133736397068969 731117959631505346 9840 +1 C22H25NO4 [M + H]+ C22H26NO4+ Alkaloids 0.788 Lysine alkaloids 0.887 Piperidine alkaloids 0.898 Benzenoids 1.000 Phenol ethers 0.923 Anisoles 0.898 Anisoles 0.898 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 368.186 735 12.246 731133792751737820 731117959673448390 9841 +1 C43H48N2O7 [M + Na]+ C43H48N2NaO7+ Alkaloids 0.943 Tyrosine alkaloids 0.977 Isoquinoline alkaloids 0.801 Benzenoids 0.989 Phenol ethers 0.850 Anisoles 0.765 Anisoles 0.765 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 727.336 735 12.247 731133735390435987 731117959707002826 9842 +1 C22H24NO4 [M + H]+ C22H25NO4+ Alkaloids 0.648 Lysine alkaloids 0.671 Piperidine alkaloids 0.739 Benzenoids 1.000 Phenol ethers 0.911 Anisoles 0.879 Anisoles 0.879 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aryl ketones; Aralkylamines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 367.178 735 12.248 731133810728524871 731117959748945870 9843 +1 C22H25NO4 [M + Na]+ C22H25NNaO4+ Alkaloids 0.969 Tyrosine alkaloids 0.985 Isoquinoline alkaloids 0.909 Benzenoids 0.999 Phenol ethers 0.940 Anisoles 0.927 Anisoles 0.927 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 390.168 735 12.248 731133794924387303 731117959786694610 9844 +1 C17H27NO8 [M + H]+ C17H28NO8+ Alkaloids 0.696 Lysine alkaloids 0.246 Cyanogenic glycosides 0.153 Organoheterocyclic compounds 0.924 Benzodioxoles 0.903 Benzodioxoles 0.903 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Acetals; Secondary alcohols; Carbonyl compounds; Polyols; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 374.179 736 12.259 731133747579083508 731117959899940830 9847 +1 C38H40N2O6 [M + H]+ C38H41N2O6+ Alkaloids 0.927 Tyrosine alkaloids 0.642 Isoquinoline alkaloids 0.313 Organic acids and derivatives 0.848 Carboxylic acids and derivatives 0.761 Amino acids, peptides, and analogues 0.600 Amino acids and derivatives 0.601 Amino acids and derivatives 0.601 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Ketones; Alkyl aryl ethers; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 621.295 736 12.261 731133773353081742 731117959941883874 9848 +1 C37H40N2O6 [M + Na]+ C37H40N2NaO6+ Alkaloids 0.888 Tyrosine alkaloids 0.898 Isoquinoline alkaloids 0.636 Benzenoids 0.958 Phenol ethers 0.505 Phenol ethers 0.505 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 631.279 736 12.263 731133864361090649 731117959979632614 9849 +1 C35H45N3O7 [M + H]+ C35H46N3O7+ Amino acids and Peptides 0.706 Oligopeptides 0.934 Depsipeptides 0.502 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.991 Amino acids, peptides, and analogues 0.950 Amino acids and derivatives 0.941 N-acyl-alpha amino acids and derivatives 0.506 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Lactones; Alpha amino acids and derivatives; Macrolactams; Phenols; Macrolides and analogues; Lactams; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 620.334 736 12.263 731134176249538107 731117960017381354 9850 +1 C33H38N2O7 [M + H]+ C33H39N2O7+ Alkaloids 0.671 Tyrosine alkaloids 0.779 Isoquinoline alkaloids 0.381 Organic acids and derivatives 0.946 Carboxylic acids and derivatives 0.902 Amino acids, peptides, and analogues 0.566 Amino acids and derivatives 0.567 Amino acids and derivatives 0.567 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 575.276 736 12.266 731133848678587804 731117960055130094 9851 +1 C20H19O4 [M + H]+ C20H20O4+ Shikimates and Phenylpropanoids 0.998 Isoflavonoids 0.290 Neolignans 0.058 Phenylpropanoids and polyketides 0.924 2-arylbenzofuran flavonoids 0.851 2-arylbenzofuran flavonoids 0.851 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Benzofurans; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 2-arylbenzofuran flavonoids; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 324.136 736 12.267 731133740075473607 731117960092878834 9852 +1 C22H25NO5 [M + H]+ C22H26NO5+ Alkaloids 0.791 Lysine alkaloids 0.669 Piperidine alkaloids 0.927 Organoheterocyclic compounds 0.999 Benzodioxoles 0.970 Benzodioxoles 0.970 Organic compounds; Organoheterocyclic compounds; Styrenes; Ketones; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aryl ketones; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 384.181 736 12.267 731133764607957857 731117960134821878 9853 +1 C22H37NO2 [M + H]+ C22H38NO2+ Fatty acids 1.000 Fatty amides 0.998 N-acyl ethanolamines (endocannabinoids) 0.996 Lipids and lipid-like molecules 0.971 Fatty Acyls 0.964 Fatty amides 0.961 N-acyl amines 0.936 N-acyl amines 0.936 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acylethanolamines; Secondary carboxylic acid amides; Carbonyl compounds; 1,2-aminoalcohols; Amines; Alkanolamines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 348.290 736 12.269 731133753073621800 731117960172570618 9854 +1 C17H19NO3 [M + H]+ C17H20NO3+ Alkaloids 0.998 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 286.144 736 12.270 731133849605529011 731117960218707966 9855 +1 C29H29N5O2 [M + Na]+ C29H29N5NaO2+ Alkaloids 0.795 Tryptophan alkaloids 0.456 Other indole diketopiperazine alkaloids 0.174 Organoheterocyclic compounds 0.997 Indoles and derivatives 0.806 Indoles 0.799 3-alkylindoles 0.620 3-alkylindoles 0.620 Organic compounds; Organoheterocyclic compounds; Pyrroles; Lactams; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Substituted pyrroles; Benzene and substituted derivatives; Benzenoids; Amines; Indoles; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; 3-alkylindoles; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 502.221 736 12.270 731133743242173150 731117960256456706 9856 +1 C23H44NO7P [M + H]+ C23H45NO7P+ Fatty acids 1.000 Glycerophospholipids 1.000 Glycerophosphoethanolamines 0.998 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.993 Amino acids and derivatives 0.992 Amino acids and derivatives 0.992 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Amino acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Monoalkylamines; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Phosphoethanolamines; Lysophosphatidylethanolamines; Secondary alcohols; 1-acyl-sn-glycero-3-phosphoethanolamines; Carbonyl compounds; Glycerophosphoethanolamines; Amines; Primary amines; Alkyl phosphates; Dialkyl phosphates; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 478.294 736 12.273 731133753715350334 731117960310982662 9857 +1 C36H40N2O6 [M + H]+ C36H41N2O6+ Alkaloids 0.989 Lysine alkaloids 0.915 Piperidine alkaloids 0.973 Organic acids and derivatives 0.991 Carboxylic acids and derivatives 0.985 Amino acids, peptides, and analogues 0.509 Amino acids and derivatives 0.508 Amino acids and derivatives 0.508 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 597.297 737 12.275 731133808077724709 731117960352925706 9858 +1 C36H42N2O6 [M + H]+ C36H43N2O6+ Alkaloids 0.341 Tyrosine alkaloids 0.323 Isoquinoline alkaloids 0.199 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.824 Alkyl aryl ethers 0.570 Alkyl aryl ethers 0.570 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzenoids; Amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 599.312 737 12.276 731133864054906442 731117960394868750 9859 +1 C28H41NO4 [M + H]+ C28H42NO4+ Fatty acids 0.297 Fatty amides 0.465 Piperidine alkaloids 0.311 Lipids and lipid-like molecules 0.895 Fatty Acyls 0.906 Fatty amides 0.894 N-acyl amines 0.879 N-acyl amines 0.879 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 456.312 737 12.277 731134182419359368 731117960436811794 9860 +1 C20H30O2 [M + H]+ C20H31O2+ Terpenoids 0.960 Diterpenoids 0.762 Beyerane diterpenoids 0.028 Lipids and lipid-like molecules 0.935 Prenol lipids 0.767 Diterpenoids 0.648 Diterpenoids 0.648 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Diterpenoids; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 303.233 737 12.278 731133752385755937 731117960478754838 9861 +1 C33H38N2O6 [M + H]+ C33H39N2O6+ Alkaloids 0.881 Lysine alkaloids 0.407 Piperidine alkaloids 0.817 Organoheterocyclic compounds 0.999 Benzodioxoles 0.991 Benzodioxoles 0.991 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 559.281 737 12.279 731133940466737303 731117960524892186 9862 +1 C32H38N2O6 [M + Na]+ C32H38N2NaO6+ Amino acids and Peptides 0.458 Tyrosine alkaloids 0.112 Chalcones 0.132 Organic acids and derivatives 0.981 Carboxylic acids and derivatives 0.954 Amino acids, peptides, and analogues 0.515 Amino acids and derivatives 0.517 Amino acids and derivatives 0.517 Organic compounds; Amino acids, peptides, and analogues; Ketones; Alkyl aryl ethers; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Diphenylmethanes; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 569.263 737 12.279 731134185741248186 731117960562640926 9863 +1 C32H38N2O6 [M + H]+ C32H39N2O6+ Alkaloids 0.484 Lysine alkaloids 0.158 Piperidine alkaloids 0.459 Organoheterocyclic compounds 0.994 Benzodioxoles 0.987 Benzodioxoles 0.987 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 547.281 737 12.280 731133854579973614 731117960604583970 9864 +1 C20H20O5 [M + H]+ C20H21O5+ Shikimates and Phenylpropanoids 0.999 Lignans 0.485 Pterocarpan 0.222 Organoheterocyclic compounds 0.988 Benzopyrans 0.840 1-benzopyrans 0.824 1-benzopyrans 0.824 Organic compounds; Organoheterocyclic compounds; Ketones; Benzopyrans; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Benzodioxoles; Organooxygen compounds; Acetals; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 341.139 737 12.281 731133757234371392 731117960642332710 9865 +1 C33H36N2O6 [M + H]+ C33H37N2O6+ Alkaloids 0.986 Lysine alkaloids 0.937 Piperidine alkaloids 0.980 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 557.266 737 12.286 731133838599675152 731117960684275754 9866 +1 C29H37N5O5 [M + Na]+ C29H37N5NaO5+ Amino acids and Peptides 0.464 Oligopeptides 0.488 Cyclic peptides 0.269 Organic acids and derivatives 0.972 Carboxylic acids and derivatives 0.942 Amino acids, peptides, and analogues 0.857 Amino acids and derivatives 0.847 Alpha amino acid amides 0.515 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 558.269 737 12.286 731133894027403108 731117960730413102 9867 +1 C15H11O4 [M + H]+ C15H12O4+ Shikimates and Phenylpropanoids 0.979 Flavonoids 0.520 Anthocyanidins 0.359 Phenylpropanoids and polyketides 0.794 Flavonoids 0.503 Hydroxyflavonoids 0.674 7-hydroxyflavonoids 0.558 7-hydroxyflavonoids 0.558 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Phenols; Phenylpropanoids and polyketides; Organooxygen compounds; Flavonoids; Anthocyanidins; Benzene and substituted derivatives; Benzenoids; Hydroxyflavonoids; 7-hydroxyflavonoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 256.073 737 12.286 731133845272812921 731117960772356146 9868 +1 C21H23NO3 [M + H]+ C21H24NO3+ Alkaloids 0.998 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Alkaloids and derivatives 0.563 Alkaloids and derivatives 0.563 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 338.176 737 12.286 731133774103862170 731117960818493494 9869 +1 C15H25NO [M + H]+ C15H26NO+ Alkaloids 0.801 Lysine alkaloids 0.917 Piperidine alkaloids 0.906 Organoheterocyclic compounds 0.942 Piperidines 0.932 N-acylpiperidines 0.923 N-acylpiperidines 0.923 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 236.201 737 12.289 731133864675663458 731117960986265670 9873 +1 C14H27NO [M + H]+ C14H28NO+ Fatty acids 1.000 Fatty amides 1.000 Primary amides 0.948 Lipids and lipid-like molecules 0.970 Fatty Acyls 0.967 Fatty amides 0.964 N-acyl amines 0.851 N-acyl amines 0.851 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 226.217 737 12.290 731133752574499622 731117961044985930 9874 +1 C32H41N5O3 [M + H]+ C32H42N5O3+ Amino acids and Peptides 0.590 Peptide alkaloids 0.101 Polyamines 0.022 Organic acids and derivatives 0.918 Carboxylic acids and derivatives 0.880 Amino acids, peptides, and analogues 0.825 Amino acids and derivatives 0.817 Alpha amino acids and derivatives 0.608 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 544.326 737 12.291 731133857910251012 731117961091123278 9875 +1 C34H42N2O4 [M + H]+ C34H43N2O4+ Alkaloids 0.286 Ornithine alkaloids 0.079 Isoquinoline alkaloids 0.043 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.710 Alkyl aryl ethers 0.705 Alkyl aryl ethers 0.705 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 543.323 738 12.293 731133809415707696 731117961128872018 9876 +1 C38H47N3O6 [M + H]+ C38H48N3O6+ Alkaloids 0.988 Lysine alkaloids 0.921 Piperidine alkaloids 0.982 Organoheterocyclic compounds 1.000 Benzodioxoles 0.992 Benzodioxoles 0.992 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 642.355 738 12.293 731133943360807109 731117961179203670 9877 +1 C20H27NO3 [M + H]+ C20H28NO3+ Alkaloids 0.701 Lysine alkaloids 0.933 Piperidine alkaloids 0.954 Organoheterocyclic compounds 0.999 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 330.207 738 12.298 731133763404192598 731117961258895454 9879 +1 C36H40N2O6 [M + Na]+ C36H40N2NaO6+ Alkaloids 0.850 Tyrosine alkaloids 0.346 Isoquinoline alkaloids 0.205 Organic acids and derivatives 0.890 Carboxylic acids and derivatives 0.856 Amino acids, peptides, and analogues 0.583 Amino acids and derivatives 0.583 Amino acids and derivatives 0.583 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 619.279 738 12.298 731133769242663811 731117961296644194 9880 +1 C33H38N2O6 [M + Na]+ C33H38N2NaO6+ Alkaloids 0.756 Tyrosine alkaloids 0.972 Isoquinoline alkaloids 0.497 Benzenoids 0.973 Phenol ethers 0.708 Anisoles 0.600 Anisoles 0.600 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 581.263 738 12.298 731133813693897832 731117961338587238 9881 +1 C22H34N2O3 [M + H]+ C22H35N2O3+ Alkaloids 0.308 Lysine alkaloids 0.159 Piperidine alkaloids 0.351 Lipids and lipid-like molecules 0.772 Fatty Acyls 0.794 Fatty amides 0.774 N-acyl amines 0.747 N-acyl amines 0.747 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 375.265 738 12.300 731133786888100807 731117961376335978 9882 +1 C24H35NO4 [M + H]+ C24H36NO4+ Polyketides 0.409 Cyclic polyketides 0.080 Isoquinoline alkaloids 0.040 Benzenoids 0.915 Phenol ethers 0.577 Phenol ethers 0.577 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 402.265 738 12.304 731133753526606643 731117961414084718 9883 +1 C17H23NO [M + H]+ C17H24NO+ Alkaloids 0.931 Lysine alkaloids 0.961 Piperidine alkaloids 0.886 Organoheterocyclic compounds 0.985 Piperidines 0.982 N-acylpiperidines 0.955 N-acylpiperidines 0.955 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 258.185 738 12.304 731133788934921171 731117961451833458 9884 +1 C37H46N2O4 [M + H]+ C37H47N2O4+ Alkaloids 0.810 Tyrosine alkaloids 0.286 Isoquinoline alkaloids 0.293 Organoheterocyclic compounds 0.990 Benzopyrans 0.484 1-benzopyrans 0.502 1-benzopyrans 0.502 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; 1-benzopyrans; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Coumarans; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 583.354 738 12.304 731133865590021734 731117961489582198 9885 +1 C29H41NO6 [M + H]+ C29H42NO6+ Alkaloids 0.444 Linear polyketides 0.478 Open-chain polyketides 0.269 Organic acids and derivatives 0.925 Carboxylic acids and derivatives 0.894 Amino acids, peptides, and analogues 0.606 Amino acids and derivatives 0.602 Amino acids and derivatives 0.602 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Dialkyl ethers; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 500.301 738 12.308 731133834791247096 731117961527330938 9886 +1 C32H38N2O4 [M + H]+ C32H39N2O4+ Alkaloids 0.606 Tyrosine alkaloids 0.042 Isoquinoline alkaloids 0.086 Organic acids and derivatives 0.975 Carboxylic acids and derivatives 0.964 Amino acids, peptides, and analogues 0.838 Amino acids and derivatives 0.838 Amino acids and derivatives 0.838 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 515.291 739 12.310 731133785466231740 731117961607022722 9888 +1 C25H35NO7 [M + H]+ C25H36NO7+ Shikimates and Phenylpropanoids 0.264 Lignans 0.226 Furanoid lignans 0.014 Benzenoids 0.994 Phenol ethers 0.988 Anisoles 0.975 Anisoles 0.975 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dialkyl ethers; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 462.249 739 12.311 731133796849572850 731117961644771462 9889 +1 C24H24N4O3 [M + K]+ C24H24KN4O3+ Alkaloids 0.848 Tryptophan alkaloids 0.507 Benzodiazepine alkaloids 0.130 Organic acids and derivatives 0.960 Carboxylic acids and derivatives 0.913 Amino acids, peptides, and analogues 0.583 Amino acids and derivatives 0.582 Amino acids and derivatives 0.582 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 455.147 739 12.312 731133847063780742 731117961686714506 9890 +1 C43H50N2O6 [M + H]+ C43H51N2O6+ Alkaloids 0.994 Lysine alkaloids 0.982 Piperidine alkaloids 0.995 Organoheterocyclic compounds 1.000 Benzodioxoles 0.996 Benzodioxoles 0.996 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 691.375 739 12.313 731133797617130494 731117961724463246 9891 +1 C36H38N2O6 [M + H]+ C36H39N2O6+ Alkaloids 0.601 Tyrosine alkaloids 0.158 Isoquinoline alkaloids 0.121 Organic acids and derivatives 0.916 Carboxylic acids and derivatives 0.818 Amino acids, peptides, and analogues 0.530 Amino acids and derivatives 0.529 Amino acids and derivatives 0.529 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 595.281 739 12.313 731133836351528195 731117961766406290 9892 +3 C39H61NO6 [M + K]+ C39H61KNO6+ Terpenoids 0.208 Pseudoalkaloids (transamidation) 0.183 Steroidal alkaloids 0.129 Organic acids and derivatives 0.874 Carboxylic acids and derivatives 0.816 Amino acids, peptides, and analogues 0.654 Amino acids and derivatives 0.654 Amino acids and derivatives 0.654 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Ketones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 678.412 739 12.314 731133852377963979 731117961841903766 9893 +1 C14H14O3 [M + H]+ C14H15O3+ Shikimates and Phenylpropanoids 0.841 Coumarins 0.612 Pyranocoumarins 0.201 Benzenoids 0.989 Phenol ethers 0.812 Anisoles 0.812 Anisoles 0.812 Organic compounds; Organoheterocyclic compounds; Lactones; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 231.102 739 12.314 731133812188142685 731117961879652506 9895 +1 C23H28O7 [M + H]+ C23H29O7+ Shikimates and Phenylpropanoids 0.997 Lignans 0.999 Furanoid lignans 0.960 Lignans, neolignans and related compounds 0.882 Furanoid lignans 0.866 Tetrahydrofuran lignans 0.678 7,7'-epoxylignans 0.789 7,7'-epoxylignans 0.789 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Acetals; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 417.191 739 12.314 731133822686485648 731117962055813290 9899 +1 C23H28O7 [M - H2O + H]+ C23H27O6+ Shikimates and Phenylpropanoids 0.997 Lignans 0.999 Furanoid lignans 0.946 Lignans, neolignans and related compounds 0.860 Furanoid lignans 0.795 Tetrahydrofuran lignans 0.594 7,7'-epoxylignans 0.694 7,7'-epoxylignans 0.694 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Acetals; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 399.181 739 12.314 731133853564952035 731117962009675942 9898 +1 C15H18O3 [M + H]+ C15H19O3+ Terpenoids 0.705 Sesquiterpenoids 0.614 Naphthoquinones 0.131 Benzenoids 0.866 Phenol ethers 0.759 Anisoles 0.763 Anisoles 0.763 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 247.133 739 12.314 731133863702584881 731117961921595550 9896 +1 C14H16O4 [M + H]+ C14H17O4+ Polyketides 0.717 Cyclic polyketides 0.316 Azaphilones 0.143 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbonyl compounds 0.709 Ketones 0.618 Aryl ketones 0.526 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Benzenoids; Aryl ketones; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 249.112 739 12.314 731133882677616342 731117961967732898 9897 +1 C23H28O7 [M + H3N + H]+ C23H32NO7+ Shikimates and Phenylpropanoids 0.998 Lignans 0.999 Furanoid lignans 0.961 Lignans, neolignans and related compounds 0.889 Furanoid lignans 0.873 Tetrahydrofuran lignans 0.681 7,7'-epoxylignans 0.795 7,7'-epoxylignans 0.795 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Acetals; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 434.218 739 12.314 731133888134405908 731117962093562030 9900 +1 C37H48N2O7 [M + H]+ C37H49N2O7+ Amino acids and Peptides 0.418 Macrolides 0.577 Open-chain polyketides 0.127 Lipids and lipid-like molecules 0.612 Lipids and lipid-like molecules 0.612 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 633.354 739 12.315 731133799584259081 731117962206808246 9903 +1 C22H26O6 [M - H2O + H]+ C22H25O5+ Shikimates and Phenylpropanoids 0.991 Lignans 0.978 Furanoid lignans 0.794 Organoheterocyclic compounds 0.961 Benzodioxoles 0.948 Benzodioxoles 0.948 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Acetals; Carbonyl compounds; Phenol ethers; Benzenoids; Cyclic ketones; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 369.170 739 12.315 731133843788029268 731117962244556986 9904 +1 C15H20O4 [M + H]+ C15H21O4+ Shikimates and Phenylpropanoids 0.823 Lignans 0.536 Cinnamic acids and derivatives 0.065 Benzenoids 0.989 Phenol ethers 0.967 Anisoles 0.960 Anisoles 0.960 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 265.144 739 12.315 731133805712137236 731117962282305726 9905 +1 C37H48N2O7 [M + Na]+ C37H48N2NaO7+ Alkaloids 0.613 Pseudoalkaloids (transamidation) 0.500 Cytochalasan alkaloids 0.461 Benzenoids 0.704 Benzenoids 0.704 Organic compounds; Organoheterocyclic compounds; Ketones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 655.336 739 12.316 731133848871525800 731117962320054466 9906 +1 C22H26O6 [M + H]+ C22H27O6+ Shikimates and Phenylpropanoids 0.996 Lignans 0.997 Furanoid lignans 0.922 Lignans, neolignans and related compounds 0.764 Furanoid lignans 0.627 Furanoid lignans 0.627 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Acetals; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 387.181 739 12.319 731133874993651336 731117962374580422 9907 +1 C22H27NO3 [M + H]+ C22H28NO3+ Alkaloids 0.867 Lysine alkaloids 0.957 Piperidine alkaloids 0.989 Organoheterocyclic compounds 0.996 Benzodioxoles 0.993 Benzodioxoles 0.993 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 354.207 739 12.320 731133850188537278 731117962462660814 9909 +1 C20H29NO3 [M + H]+ C20H30NO3+ Alkaloids 0.503 Lysine alkaloids 0.296 Piperidine alkaloids 0.612 Lipids and lipid-like molecules 0.680 Fatty Acyls 0.736 Fatty amides 0.683 N-acyl amines 0.641 N-acyl amines 0.641 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 332.223 739 12.320 731133881868115648 731117962412329162 9908 +1 C22H31NO4 [M + H]+ C22H32NO4+ Alkaloids 0.545 Lysine alkaloids 0.808 Piperidine alkaloids 0.904 Lipids and lipid-like molecules 0.663 Fatty Acyls 0.665 Fatty amides 0.642 N-acyl amines 0.556 N-acyl amines 0.556 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 374.233 739 12.322 731133827308608707 731117962512992466 9910 +1 C26H50NO7P [M + H]+ C26H51NO7P+ Fatty acids 1.000 Glycerophospholipids 1.000 Glycerophosphocholines 0.997 Lipids and lipid-like molecules 0.991 Glycerophospholipids 0.996 Glycerophosphocholines 0.996 Lysophosphatidylcholines 0.986 1-acyl-sn-glycero-3-phosphocholines 0.962 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Phosphocholines; Lysophosphatidylcholines; 1-acyl-sn-glycero-3-phosphocholines; Secondary alcohols; Carbonyl compounds; Glycerophosphocholines; Amines; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 520.341 739 12.325 731133827656735957 731117962601072858 9912 +1 C22H27NO3 [M + Na]+ C22H27NNaO3+ Alkaloids 0.609 Ornithine alkaloids 0.169 Tropane alkaloids 0.127 Benzenoids 0.807 Benzene and substituted derivatives 0.680 Benzene and substituted derivatives 0.680 Organic compounds; Organoheterocyclic compounds; Ketones; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 376.189 740 12.325 731133827467992270 731117962752067818 9916 +1 C24H34N2O3 [M + H]+ C24H35N2O3+ Alkaloids 0.757 Lysine alkaloids 0.289 Piperidine alkaloids 0.408 Organoheterocyclic compounds 0.989 Benzodioxoles 0.907 Benzodioxoles 0.907 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 399.265 740 12.325 731133867846557297 731117962794010862 9917 +1 C19H22O4 [M + Na]+ C19H22NaO4+ Terpenoids 0.713 Sesquiterpenoids 0.275 Furocoumarins 0.081 Lipids and lipid-like molecules 0.767 Prenol lipids 0.732 Monoterpenoids 0.606 Monoterpenoids 0.606 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Monoterpenoids; Carbonyl compounds; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 337.142 740 12.326 731133818735451257 731117962831759602 9918 +2 C19H23ClN2O4S [M + H]+ C19H24ClN2O4S+ Alkaloids 0.852 Tryptophan alkaloids 0.066 Benzodiazepine alkaloids 0.004 Benzenoids 0.995 Benzene and substituted derivatives 0.901 Benzenesulfonamides 0.860 Benzenesulfonamides 0.860 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Benzenesulfonamides; Halobenzenes; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organosulfonic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Aryl chlorides; Carboxylic acid derivatives; Chlorobenzenes; Sulfonyls; Organochlorides; Organosulfonamides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl halides; Halobenzoic acids and derivatives; Aminosulfonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Benzenesulfonyl compounds; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 411.114 740 12.326 731133834048855279 731117962928228602 9920 +1 C16H23NO [M + H]+ C16H24NO+ Alkaloids 0.504 Ornithine alkaloids 0.280 Cinnamic acid amides 0.122 Organoheterocyclic compounds 0.934 Pyrrolidines 0.911 N-acylpyrrolidines 0.579 N-acylpyrrolidines 0.579 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 246.185 740 12.326 731133823672147110 731117962978560254 9921 +1 C14H8N4O3 [M + K]+ C14H8KN4O3+ Alkaloids 0.908 Anthranilic acid alkaloids 0.464 Phenazine alkaloids 0.056 Benzenoids 0.770 Benzenoids 0.770 Organic compounds; Organoheterocyclic compounds; Furans; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 319.023 740 12.327 731133831960091874 731117963058252038 9923 +3 C22H27N3O3S [M + K]+ C22H27KN3O3S+ Amino acids and Peptides 0.717 Linear polyketides 0.540 Cyclamides 0.124 Benzenoids 0.624 Benzene and substituted derivatives 0.635 Benzene and substituted derivatives 0.635 Organic compounds; Organoheterocyclic compounds; Thiazoles; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 452.140 740 12.327 731133883369676523 731117963104389386 9924 +1 C22H37NO3 [M + H]+ C22H38NO3+ Fatty acids 0.981 Fatty amides 0.797 N-acyl ethanolamines (endocannabinoids) 0.714 Lipids and lipid-like molecules 0.883 Fatty Acyls 0.829 Fatty amides 0.823 N-acyl amines 0.800 N-acyl amines 0.800 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acylethanolamines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 364.285 740 12.328 731133842504572216 731117963158915342 9925 +1 C21H27NO3 [M + H]+ C21H28NO3+ Alkaloids 0.999 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 342.207 740 12.333 731133838830361883 731117963200858386 9926 +1 C15H24O [M - H2O + H]+ C15H23+ Terpenoids 0.995 Sesquiterpenoids 0.936 Caryophyllane sesquiterpenoids 0.167 Lipids and lipid-like molecules 0.842 Prenol lipids 0.852 Sesquiterpenoids 0.586 Sesquiterpenoids 0.586 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 203.180 740 12.333 731133843364404557 731117963255384342 9927 +1 C22H37NO2 [M + H]+ C22H38NO2+ Fatty acids 0.992 Fatty amides 0.974 N-acyl ethanolamines (endocannabinoids) 0.990 Lipids and lipid-like molecules 0.932 Fatty Acyls 0.838 Fatty amides 0.848 N-acyl amines 0.837 N-acyl amines 0.837 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acylethanolamines; Secondary carboxylic acid amides; Carbonyl compounds; 1,2-aminoalcohols; Amines; Alkanolamines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 348.290 741 12.347 731133848158494097 731117963301521690 9928 +1 C17H27NO [M + H]+ C17H28NO+ Terpenoids 0.249 Fatty amides 0.312 N-acyl amines 0.174 Lipids and lipid-like molecules 0.769 Lipids and lipid-like molecules 0.769 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 262.217 741 12.348 731133839652445478 731117963343464734 9929 +1 C35H38N2O6 [M + Na]+ C35H38N2NaO6+ Alkaloids 0.953 Tyrosine alkaloids 0.987 Isoquinoline alkaloids 0.834 Organoheterocyclic compounds 0.842 Tetrahydroisoquinolines 0.541 Tetrahydroisoquinolines 0.541 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Tetrahydroisoquinolines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 605.263 741 12.348 731133842315828525 731117963377019170 9930 +1 C35H38N2O6 [M + H]+ C35H39N2O6+ Alkaloids 0.976 Lysine alkaloids 0.876 Piperidine alkaloids 0.965 Organoheterocyclic compounds 1.000 Benzodioxoles 0.994 Benzodioxoles 0.994 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 583.281 741 12.350 731133888046325514 731117963418962214 9931 +1 C25H32O8 [M + Na]+ C25H32NaO8+ Shikimates and Phenylpropanoids 0.874 Lignans 0.951 Neolignans 0.731 Lignans, neolignans and related compounds 0.592 Lignans, neolignans and related compounds 0.592 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Phenylpropanes; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 483.200 741 12.352 731133844064853358 731117963469293866 9932 +1 C27H39NO8 [M + H]+ C27H40NO8+ Alkaloids 0.954 Tyrosine alkaloids 0.961 Isoquinoline alkaloids 0.187 Benzenoids 0.916 Phenol ethers 0.696 Anisoles 0.627 Anisoles 0.627 Organic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Dialkyl ethers; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Fatty Acyls; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 506.276 741 12.352 731133889115873057 731117963507042606 9933 +1 C34H38N2O6 [M + H]+ C34H39N2O6+ Alkaloids 0.992 Lysine alkaloids 0.972 Piperidine alkaloids 0.995 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 571.281 741 12.352 731133907910549415 731117963557374258 9934 +1 C34H38N2O6 [M + Na]+ C34H38N2NaO6+ Alkaloids 0.923 Tyrosine alkaloids 0.973 Isoquinoline alkaloids 0.645 Benzenoids 0.987 Phenol ethers 0.647 Phenol ethers 0.647 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 593.263 741 12.353 731133890307055429 731117963599317302 9935 +1 C27H29NO6 [M + H]+ C27H30NO6+ Alkaloids 0.459 Lysine alkaloids 0.127 Piperidine alkaloids 0.142 Organoheterocyclic compounds 0.971 Benzodioxoles 0.931 Benzodioxoles 0.931 Organic compounds; Organoheterocyclic compounds; Styrenes; Ketones; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 464.207 741 12.355 731133857046224377 731117963637066042 9936 +1 C28H31NO6 [M + H]+ C28H32NO6+ Alkaloids 0.995 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 478.223 741 12.356 731133880211365557 731117963679009086 9937 +1 C34H36N2O8 [M + H]+ C34H37N2O8+ Alkaloids 0.479 Lysine alkaloids 0.076 Piperidine alkaloids 0.211 Organoheterocyclic compounds 0.996 Benzodioxoles 0.970 Benzodioxoles 0.970 Organic compounds; Organoheterocyclic compounds; Ketones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 601.255 741 12.356 731134071106724729 731117963716757826 9938 +1 C14H25NO [M + H]+ C14H26NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.997 Lipids and lipid-like molecules 0.984 Fatty Acyls 0.985 Fatty amides 0.972 N-acyl amines 0.973 N-acyl amines 0.973 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 224.201 741 12.357 731133844249402743 731117963758700870 9939 +1 C36H45N3O6 [M + H]+ C36H46N3O6+ Alkaloids 0.872 Tyrosine alkaloids 0.186 Piperidine alkaloids 0.510 Organic acids and derivatives 0.936 Carboxylic acids and derivatives 0.922 Amino acids, peptides, and analogues 0.651 Amino acids and derivatives 0.651 Amino acids and derivatives 0.651 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 616.339 742 12.361 731133935244828768 731117963800643914 9940 +2 C25H26FN5O3 [M + Na]+ C25H26FN5NaO3+ Alkaloids 0.976 Histidine alkaloids 0.029 Piperidine alkaloids 0.045 Organoheterocyclic compounds 1.000 Benzodioxoles 0.995 Benzodioxoles 0.995 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Imidazoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Azoles; Carboxylic acid amides; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Organofluorides; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Aryl halides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 486.191 742 12.362 731133996980789786 731117963880335698 9942 +1 C34H38N2O6 [M + K]+ C34H38KN2O6+ Alkaloids 0.990 Lysine alkaloids 0.863 Piperidine alkaloids 0.955 Organoheterocyclic compounds 1.000 Benzodioxoles 0.996 Benzodioxoles 0.996 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 609.237 742 12.362 731134007042925146 731117963842586958 9941 +1 C22H24NO4 [M + H]+ C22H25NO4+ Shikimates and Phenylpropanoids 0.625 Lysine alkaloids 0.585 Piperidine alkaloids 0.667 Benzenoids 0.999 Phenol ethers 0.840 Anisoles 0.800 Anisoles 0.800 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aryl ketones; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 367.178 742 12.362 731134038642811673 731117963922278742 9943 +1 C14H16O2 [M + H]+ C14H17O2+ Shikimates and Phenylpropanoids 0.226 Naphthalenes 0.259 Naphthalenes and derivatives 0.130 Benzenoids 0.999 Naphthalenes 0.590 Naphthalenes 0.590 Organic compounds; Naphthalenes; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 217.123 742 12.363 731134010243179121 731117963960027482 9944 +1 C26H35NO3 [M + H]+ C26H36NO3+ Alkaloids 0.335 Lysine alkaloids 0.591 Piperidine alkaloids 0.805 Lipids and lipid-like molecules 0.663 Fatty Acyls 0.643 Fatty amides 0.525 N-acyl amines 0.616 N-acyl amines 0.616 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 410.270 742 12.365 731133894824320879 731117963997776222 9945 +1 C22H25NO4 [M + Na]+ C22H25NNaO4+ Alkaloids 0.908 Tyrosine alkaloids 0.579 Isoquinoline alkaloids 0.160 Benzenoids 0.997 Phenol ethers 0.901 Anisoles 0.858 Anisoles 0.858 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 390.168 742 12.366 731133883705220852 731117964043913570 9946 +1 C21H24O5 [M + H]+ C21H25O5+ Shikimates and Phenylpropanoids 0.996 Lignans 0.995 Furanoid lignans 0.861 Lignans, neolignans and related compounds 0.720 Furanoid lignans 0.547 Furanoid lignans 0.547 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Acetals; Phenol ethers; Benzenoids; Furanoid lignans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 357.170 742 12.366 731134021681046208 731117964123605354 9948 +1 C23H31NO5 [M + H]+ C23H32NO5+ Alkaloids 0.973 Tyrosine alkaloids 0.340 Isoquinoline alkaloids 0.242 Organoheterocyclic compounds 0.986 Benzodioxoles 0.836 Benzodioxoles 0.836 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Dialkylamines; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 402.228 742 12.367 731133938931622028 731117964165548398 9949 +1 C23H33NO4 [M + H]+ C23H34NO4+ Alkaloids 0.997 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 388.249 742 12.369 731133952361783555 731117964203297138 9950 +1 C17H14O4 [M + H]+ C17H15O4+ Shikimates and Phenylpropanoids 0.990 Flavonoids 0.598 Chalcones 0.526 Organoheterocyclic compounds 0.955 Benzodioxoles 0.948 Benzodioxoles 0.948 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Phenylpropanoids and polyketides; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 283.097 742 12.369 731133954433769769 731117964245240182 9951 +1 C21H24O5 [M - H2O + H]+ C21H23O4+ Shikimates and Phenylpropanoids 0.997 Lignans 0.995 Furanoid lignans 0.883 Lignans, neolignans and related compounds 0.731 Lignans, neolignans and related compounds 0.731 Organic compounds; Organoheterocyclic compounds; Ketones; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 339.160 742 12.370 731133875404693140 731117964324931966 9953 +3 C20H28N2O3 [M + H]+ C20H29N2O3+ Alkaloids 0.976 Lysine alkaloids 0.990 Piperidine alkaloids 0.994 Organoheterocyclic compounds 1.000 Benzodioxoles 0.995 Benzodioxoles 0.995 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 345.216 742 12.372 731133881977167564 731117964404623750 9955 +1 C22H25NO4 [M + H]+ C22H26NO4+ Alkaloids 0.832 Lysine alkaloids 0.937 Piperidine alkaloids 0.958 Organoheterocyclic compounds 0.998 Piperidines 0.980 N-acylpiperidines 0.721 N-acylpiperidines 0.721 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 368.186 742 12.372 731134105328051265 731117964480121230 9957 +1 C21H24O5 [M + H3N + H]+ C21H28NO5+ Shikimates and Phenylpropanoids 0.996 Lignans 0.967 Furanoid lignans 0.783 Organoheterocyclic compounds 0.991 Benzodioxoles 0.965 Benzodioxoles 0.965 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Acetals; Carbonyl compounds; Phenol ethers; Benzenoids; Cyclic ketones; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 374.197 742 12.373 731133889736630070 731117964517869970 9958 +2 C42H51NO10 [M + H]+ C42H52NO10+ Shikimates and Phenylpropanoids 0.843 Lignans 0.892 Furofuranoid lignans 0.211 Benzenoids 0.998 Benzene and substituted derivatives 0.861 Methoxybenzenes 0.879 Dimethoxybenzenes 0.797 Dimethoxybenzenes 0.797 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 730.359 742 12.373 731133907608559517 731117964559813014 9959 +1 C13H12O2 [M + H]+ C13H13O2+ Terpenoids 0.644 Sesquiterpenoids 0.420 Furocoumarins 0.132 Benzenoids 0.883 Benzenoids 0.883 Organic compounds; Organoheterocyclic compounds; Organooxygen compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 201.091 742 12.375 731133911773503432 731117964597561754 9960 +1 C43H52N2O7 [M + H]+ C43H53N2O7+ Shikimates and Phenylpropanoids 0.747 Coumarins 0.561 Simple coumarins 0.054 Organoheterocyclic compounds 0.993 Benzopyrans 0.704 1-benzopyrans 0.681 1-benzopyrans 0.681 Organic compounds; Organoheterocyclic compounds; Pyrans; Benzopyrans; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Pyranones and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 709.385 743 12.380 731134113045570654 731117964673059234 9962 +1 C21H27NO3 [M + Na]+ C21H27NNaO3+ Amino acids and Peptides 0.497 Phenylpropanoids (C6-C3) 0.398 Cinnamic acid amides 0.217 Organoheterocyclic compounds 0.727 Pyrrolidines 0.671 N-acylpyrrolidines 0.612 N-acylpyrrolidines 0.612 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 364.189 743 12.381 731133956581253439 731117964715002278 9963 +1 C28H39NO4 [M + H]+ C28H40NO4+ Alkaloids 0.754 Lysine alkaloids 0.307 Piperidine alkaloids 0.449 Organoheterocyclic compounds 0.978 Benzodioxoles 0.908 Benzodioxoles 0.908 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzenoids; Amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 454.296 743 12.381 731133980388123054 731117964756945322 9964 +1 C44H50N2O7 [M + H]+ C44H51N2O7+ Shikimates and Phenylpropanoids 0.573 Coumarins 0.352 Isoquinoline alkaloids 0.085 Organic acids and derivatives 0.990 Carboxylic acids and derivatives 0.967 Amino acids, peptides, and analogues 0.545 Amino acids and derivatives 0.542 Amino acids and derivatives 0.542 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrans; Benzopyrans; Alkyl aryl ethers; Phenols; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 719.370 743 12.384 731133938138898561 731117964798888366 9965 +1 C21H27NO3 [M + H]+ C21H28NO3+ Alkaloids 0.999 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 342.207 743 12.385 731134193702037289 731117964840831410 9966 +1 C20H33NO2 [M + H]+ C20H34NO2+ Fatty acids 0.859 Fatty amides 0.616 N-acyl ethanolamines (endocannabinoids) 0.361 Lipids and lipid-like molecules 0.784 Fatty Acyls 0.589 Fatty amides 0.633 N-acyl amines 0.586 N-acyl amines 0.586 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 320.259 743 12.387 731133958720348490 731117964882774454 9967 +1 C16H25NO [M + H]+ C16H26NO+ Alkaloids 0.539 Ornithine alkaloids 0.275 Pyrrolizidine alkaloids 0.117 Organoheterocyclic compounds 0.937 Pyrrolidines 0.879 N-alkylpyrrolidines 0.676 N-alkylpyrrolidines 0.676 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 248.201 743 12.387 731133959303356757 731117964924717498 9968 +1 C22H29NO3 [M + H]+ C22H30NO3+ Alkaloids 0.701 Pseudoalkaloids (transamidation) 0.339 Capsaicins and Capsaicinoids 0.265 Lipids and lipid-like molecules 0.667 Fatty Acyls 0.553 Fatty amides 0.674 N-acyl amines 0.642 N-acyl amines 0.642 Organic compounds; Lipids and lipid-like molecules; Phenols; Catechols; Catecholamines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Benzenediols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; N-acyldopamines; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 356.223 743 12.391 731133888004382464 731117964962466238 9969 +1 C22H25NO3 [M + H]+ C22H26NO3+ Alkaloids 0.894 Lysine alkaloids 0.969 Piperidine alkaloids 0.985 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 352.191 743 12.391 731133932413673546 731117965004409282 9970 +1 C22H25NO3 [M + Na]+ C22H25NNaO3+ Alkaloids 0.783 Flavonoids 0.331 Piperidine alkaloids 0.423 Benzenoids 0.988 Benzene and substituted derivatives 0.964 Benzene and substituted derivatives 0.964 Organic compounds; Organoheterocyclic compounds; Ketones; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 374.173 744 12.394 731133935735562347 731117965042158022 9971 +2 C27H49NO9 [M + H]+ C27H50NO9+ Fatty acids 0.997 Glycerolipids 0.545 Neutral glycosphingolipids 0.329 Organic acids and derivatives 0.919 Carboxylic acids and derivatives 0.944 Amino acids, peptides, and analogues 0.751 Amino acids and derivatives 0.755 Alpha amino acids and derivatives 0.547 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Glycerolipids; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty acid esters; Amino acids and derivatives; Monoalkylamines; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Amines; Primary amines; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 532.349 744 12.397 731133942962348217 731117965084101066 9972 +1 C21H36O4 [M + H]+ C21H37O4+ Fatty acids 0.999 Glycerolipids 0.971 Monoacylglycerols 0.981 Lipids and lipid-like molecules 0.998 Fatty Acyls 0.978 Lineolic acids and derivatives 0.694 Lineolic acids and derivatives 0.694 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Glycerolipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Lineolic acids and derivatives; Carboxylic acid derivatives; Monoacylglycerols; Monocarboxylic acids and derivatives; Carboxylic acid esters; 1-monoacylglycerols; Secondary alcohols; Carbonyl compounds; Polyols; 1,2-diols; Monoradylglycerols; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 353.269 744 12.398 731133893721218905 731117965126044110 9973 +3 C33H43NO9 [M + Na]+ C33H43NNaO9+ Polyketides 0.348 Cyclic polyketides 0.646 Depsides and depsidones 0.059 Benzenoids 0.962 Phenol ethers 0.730 Anisoles 0.698 Anisoles 0.698 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cyclic ketones; Vinylogous acids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 620.282 744 12.399 731134075435246481 731117965163792850 9974 +1 C29H38N2O6 [M + H]+ C29H39N2O6+ Alkaloids 0.750 Tyrosine alkaloids 0.460 Isoquinoline alkaloids 0.150 Benzenoids 0.993 Phenol ethers 0.721 Anisoles 0.715 Anisoles 0.715 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 511.281 744 12.405 731133953175478546 731117965201541590 9975 +1 C21H24O4 [M + H]+ C21H25O4+ Shikimates and Phenylpropanoids 1.000 Lignans 0.994 Furanoid lignans 0.792 Lignans, neolignans and related compounds 0.939 Lignans, neolignans and related compounds 0.939 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 2-arylbenzofuran flavonoids; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 341.175 744 12.405 731133897416400763 731117965243484634 9976 +1 C23H28O6 [M + Na]+ C23H28NaO6+ Shikimates and Phenylpropanoids 0.980 Lignans 0.910 Dibenzylbutane lignans 0.395 Lignans, neolignans and related compounds 0.602 Lignans, neolignans and related compounds 0.602 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid esters; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 423.179 744 12.405 731133942744244399 731117965285427678 9977 +1 C20H29NO2 [M + H]+ C20H30NO2+ Fatty acids 0.972 Fatty amides 0.937 N-acyl amines 0.977 Lipids and lipid-like molecules 0.911 Fatty Acyls 0.905 Fatty amides 0.921 N-acyl amines 0.918 N-acyl amines 0.918 Organic compounds; Lipids and lipid-like molecules; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 316.228 745 12.409 731133955956302132 731117965327370722 9978 +1 C27H31NO6 [M + H]+ C27H32NO6+ Shikimates and Phenylpropanoids 0.685 Lysine alkaloids 0.087 Isoquinoline alkaloids 0.166 Organoheterocyclic compounds 0.996 Benzodioxoles 0.988 Benzodioxoles 0.988 Organic compounds; Organoheterocyclic compounds; Ketones; Ethers; Organic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Benzenoids; Amines; Aryl ketones; Aryl alkyl ketones; Aralkylamines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 466.223 745 12.410 731134031885787885 731117965369313766 9979 +1 C22H35NO [M + H]+ C22H36NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.998 Lipids and lipid-like molecules 0.951 Fatty Acyls 0.951 Fatty amides 0.947 N-acyl amines 0.957 N-acyl amines 0.957 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 330.280 745 12.412 731133944954642640 731117965411256810 9980 +1 C17H19NO3 [M + H]+ C17H20NO3+ Alkaloids 0.997 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 286.144 745 12.412 731133902298570630 731117965449005550 9981 +1 C28H41NO4 [M + H]+ C28H42NO4+ Fatty acids 0.452 Fatty amides 0.635 N-acyl amines 0.335 Lipids and lipid-like molecules 0.891 Fatty Acyls 0.905 Fatty amides 0.908 N-acyl amines 0.903 N-acyl amines 0.903 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 456.311 745 12.414 731133970636366221 731117965490948594 9982 +1 C12H29N5O7 [M + H]+ C12H30N5O7+ Carbohydrates 0.707 Aminosugars and aminoglycosides 0.750 Aminoglycosides 0.510 Organic 1,3-dipolar compounds 0.580 Organic 1,3-dipolar compounds 0.580 Organic compounds; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Organic 1,3-dipolar compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 356.213 745 12.414 731133963233419638 731117965528697334 9983 +1 C21H25NO3 [M + H]+ C21H26NO3+ Alkaloids 0.998 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 340.191 745 12.416 731134061606626134 731117965566446074 9984 +1 C24H35NO4 [M + H]+ C24H36NO4+ Alkaloids 0.478 Linear polyketides 0.120 Isoquinoline alkaloids 0.134 Benzenoids 0.905 Benzenoids 0.905 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 402.265 745 12.416 731134091138720730 731117965604194814 9985 +1 C15H24O3 [M + H]+ C15H25O3+ Terpenoids 0.621 Octadecanoids 0.715 Jasmonic acids 0.560 Lipids and lipid-like molecules 0.726 Fatty Acyls 0.522 Lineolic acids and derivatives 0.341 Jasmonic acids 0.618 Jasmonic acids 0.618 Organic compounds; Lipids and lipid-like molecules; Ketones; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Jasmonic acids; Monocarboxylic acids and derivatives; Carbonyl compounds; Cyclic ketones; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 253.180 745 12.419 731133906941665169 731117965654526466 9986 +1 C32H38N2O4 [M + H]+ C32H39N2O4+ Alkaloids 0.363 Flavonoids 0.332 Chalcones 0.161 Organic acids and derivatives 0.905 Carboxylic acids and derivatives 0.903 Amino acids, peptides, and analogues 0.687 Amino acids and derivatives 0.686 Amino acids and derivatives 0.686 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 515.291 745 12.419 731133981713523129 731117965688080902 9987 +1 C38H47N3O6 [M + H]+ C38H48N3O6+ Alkaloids 0.928 Lysine alkaloids 0.103 Piperidine alkaloids 0.196 Organic acids and derivatives 0.973 Carboxylic acids and derivatives 0.960 Amino acids, peptides, and analogues 0.680 Amino acids and derivatives 0.680 Amino acids and derivatives 0.680 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Benzopyrans; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; 1-benzopyrans; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 642.355 745 12.422 731133937467809910 731117965750995466 9988 +1 C35H50N2O9 [M + H]+ C35H51N2O9+ Alkaloids 0.911 Tyrosine alkaloids 0.275 Piperidine alkaloids 0.292 Organoheterocyclic compounds 0.996 Benzodioxoles 0.558 Benzodioxoles 0.558 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 643.358 745 12.423 731133909835734969 731117965792938510 9989 +1 C24H45NO [M + H]+ C24H46NO+ Fatty acids 1.000 Fatty amides 1.000 Primary amides 0.730 Lipids and lipid-like molecules 0.954 Fatty Acyls 0.962 Fatty amides 0.957 N-acyl amines 0.927 N-acyl amines 0.927 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 364.358 745 12.425 731133982074233284 731117965843270162 9990 +1 C34H42N2O4 [M + H]+ C34H43N2O4+ Amino acids and Peptides 0.228 Peptide alkaloids 0.027 Isoquinoline alkaloids 0.016 Organoheterocyclic compounds 0.985 Pyrrolidines 0.739 N-acylpyrrolidines 0.571 N-acylpyrrolidines 0.571 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 543.323 745 12.425 731134173678429715 731117965906184726 9991 +1 C20H46N4 [M + Na]+ C20H46N4Na+ Alkaloids 0.647 Fatty acyls 0.417 Tricyclic guanidine alkaloids 0.119 Organic nitrogen compounds 1.000 Organonitrogen compounds 0.999 Organonitrogen compounds 0.999 Organic compounds; Organonitrogen compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic nitrogen compounds; Chemical entities 365.361 746 12.426 731133910460686276 731117965948127770 9992 +1 C15H24O [M - H2O + H]+ C15H23+ Terpenoids 0.996 Sesquiterpenoids 0.951 Caryophyllane sesquiterpenoids 0.135 Lipids and lipid-like molecules 0.835 Prenol lipids 0.836 Sesquiterpenoids 0.629 Sesquiterpenoids 0.629 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 203.180 746 12.426 731133908178984881 731117966006848030 9993 +1 C33H38N2O6 [M + H]+ C33H39N2O6+ Alkaloids 0.943 Lysine alkaloids 0.848 Piperidine alkaloids 0.965 Organoheterocyclic compounds 1.000 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 559.281 746 12.427 731134000046826048 731117966052985378 9994 +1 C36H38N2O6 [M + H]+ C36H39N2O6+ Alkaloids 0.782 Tyrosine alkaloids 0.282 Isoquinoline alkaloids 0.144 Organic acids and derivatives 0.977 Carboxylic acids and derivatives 0.952 Amino acids, peptides, and analogues 0.633 Amino acids and derivatives 0.634 Amino acids and derivatives 0.634 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 595.282 746 12.429 731133918903820266 731117966094928422 9995 +1 C33H38N2O6 [M + Na]+ C33H38N2NaO6+ Alkaloids 0.901 Tyrosine alkaloids 0.948 Isoquinoline alkaloids 0.560 Organic acids and derivatives 0.689 Carboxylic acids and derivatives 0.666 Amino acids, peptides, and analogues 0.633 Amino acids and derivatives 0.632 Amino acids and derivatives 0.632 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Ketones; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 581.263 746 12.429 731133916135579604 731117966132677162 9996 +1 C36H40N2O6 [M + Na]+ C36H40N2NaO6+ Alkaloids 0.977 Tyrosine alkaloids 0.956 Isoquinoline alkaloids 0.761 Organic acids and derivatives 0.522 Carboxylic acids and derivatives 0.543 Amino acids, peptides, and analogues 0.506 Amino acids and derivatives 0.506 Amino acids and derivatives 0.506 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 619.279 746 12.431 731133916567592927 731117966174620206 9997 +1 C20H27NO3 [M + H]+ C20H28NO3+ Alkaloids 0.485 Lysine alkaloids 0.190 Piperidine alkaloids 0.487 Lipids and lipid-like molecules 0.641 Fatty Acyls 0.679 Fatty amides 0.650 N-acyl amines 0.587 N-acyl amines 0.587 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 330.207 746 12.432 731133928034820148 731117966216563250 9998 +1 C17H28N3O5 [M + H]+ C17H29N3O5+ Alkaloids 0.740 Lysine alkaloids 0.569 Piperidine alkaloids 0.535 Organic acids and derivatives 0.989 Carboxylic acids and derivatives 0.963 Amino acids, peptides, and analogues 0.656 Amino acids and derivatives 0.648 Amino acids and derivatives 0.648 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 355.210 746 12.432 731133961199182186 731117966254311990 9999 +1 C22H27NO3 [M + Na]+ C22H27NNaO3+ Shikimates and Phenylpropanoids 0.459 Phenylpropanoids (C6-C3) 0.148 Chalcones 0.144 Benzenoids 0.998 Phenol ethers 0.536 Phenol ethers 0.536 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 376.189 746 12.434 731133919272919032 731117966292060730 10000 +1 C24H34N2O3 [M + H]+ C24H35N2O3+ Alkaloids 0.882 Lysine alkaloids 0.736 Piperidine alkaloids 0.592 Organic acids and derivatives 0.985 Carboxylic acids and derivatives 0.966 Amino acids, peptides, and analogues 0.872 Amino acids and derivatives 0.870 Amino acids and derivatives 0.870 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 399.265 746 12.441 731133953506828573 731117966329809470 10001 +1 C44H54N2O6 [M + H]+ C44H55N2O6+ Alkaloids 0.548 Lysine alkaloids 0.242 Piperidine alkaloids 0.507 Organic acids and derivatives 0.991 Carboxylic acids and derivatives 0.972 Amino acids, peptides, and analogues 0.512 Amino acids and derivatives 0.511 Amino acids and derivatives 0.511 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 707.406 746 12.441 731133966458839426 731117966367558210 10002 +1 C22H26O6 [M + H]+ C22H27O6+ Shikimates and Phenylpropanoids 0.998 Lignans 0.999 Furanoid lignans 0.954 Lignans, neolignans and related compounds 0.904 Furanoid lignans 0.781 Tetrahydrofuran lignans 0.630 7,7'-epoxylignans 0.725 7,7'-epoxylignans 0.725 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Acetals; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 387.181 747 12.443 731133987904315858 731117966447249994 10004 +1 C38H42N2O6 [M + H]+ C38H43N2O6+ Alkaloids 0.992 Lysine alkaloids 0.982 Piperidine alkaloids 0.994 Organoheterocyclic compounds 1.000 Benzodioxoles 0.995 Benzodioxoles 0.995 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 623.312 747 12.444 731133921613340682 731117966543718994 10006 +1 C22H27NO3 [M + H]+ C22H28NO3+ Alkaloids 0.923 Lysine alkaloids 0.972 Piperidine alkaloids 0.982 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 354.207 747 12.445 731133996284535310 731117966602439254 10007 +1 C21H24O5 [M + H]+ C21H25O5+ Shikimates and Phenylpropanoids 0.998 Lignans 0.965 Furanoid lignans 0.777 Organoheterocyclic compounds 0.989 Benzodioxoles 0.963 Benzodioxoles 0.963 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Acetals; Carbonyl compounds; Phenol ethers; Benzenoids; Cyclic ketones; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 357.170 747 12.445 731133927636361257 731117966677936734 10009 +1 C13H16O4 [M - H2O + H]+ C13H15O3+ Shikimates and Phenylpropanoids 0.333 Sesquiterpenoids 0.170 Simple aromatic polyketides 0.129 Organoheterocyclic compounds 0.968 Benzodioxoles 0.928 Benzodioxoles 0.928 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Secondary alcohols; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 219.102 747 12.445 731133998624956965 731117966644382298 10008 +1 C13H12O2 [M + H]+ C13H13O2+ Shikimates and Phenylpropanoids 0.607 Coumarins 0.225 Furocoumarins 0.157 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.745 Alkyl aryl ethers 0.516 Alkyl aryl ethers 0.516 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organooxygen compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 201.091 747 12.446 731133924771651605 731117966719879778 10010 +1 C14H16O2 [M + H]+ C14H17O2+ Polyketides 0.188 Naphthalenes 0.345 Naphthalenes and derivatives 0.169 Benzenoids 0.999 Naphthalenes 0.776 Naphthalenes 0.776 Organic compounds; Naphthalenes; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 217.123 747 12.446 731133925962833952 731117966757628518 10011 +1 C21H24O5 [M - H2O + H]+ C21H23O4+ Shikimates and Phenylpropanoids 0.998 Lignans 0.995 Furanoid lignans 0.884 Lignans, neolignans and related compounds 0.732 Lignans, neolignans and related compounds 0.732 Organic compounds; Organoheterocyclic compounds; Ketones; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 339.160 747 12.446 731133929939034175 731117966799571562 10012 +1 C26H40FN7O8 [M + H]+ C26H41FN7O8+ Alkaloids 0.454 Oligopeptides 0.187 Polyamines 0.066 Organic acids and derivatives 0.979 Carboxylic acids and derivatives 0.943 Amino acids, peptides, and analogues 0.784 Amino acids and derivatives 0.776 Amino acids and derivatives 0.776 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Alkyl fluorides; Carboxylic acid derivatives; Organofluorides; Acetals; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 598.300 747 12.447 731134092812248051 731117966879263346 10014 +1 C38H42N2O6 [M + Na]+ C38H42N2NaO6+ Alkaloids 0.927 Tyrosine alkaloids 0.917 Isoquinoline alkaloids 0.792 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Ethers 0.902 Diarylethers 0.538 Diarylethers 0.538 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Diarylethers; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 645.294 747 12.449 731133945361490138 731117967042841206 10015 +1 C19H21NO3 [M + H]+ C19H22NO3+ Alkaloids 0.998 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Alkaloids and derivatives 0.509 Alkaloids and derivatives 0.509 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 312.160 747 12.449 731133951296430328 731117967084784250 10016 +1 C37H40N2O6 [M + Na]+ C37H40N2NaO6+ Alkaloids 0.856 Tyrosine alkaloids 0.912 Isoquinoline alkaloids 0.558 Organic nitrogen compounds 0.999 Organonitrogen compounds 0.999 Amines 0.611 Aralkylamines 0.592 Aralkylamines 0.592 Organic compounds; Organoheterocyclic compounds; Ketones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 631.279 747 12.450 731133941351735459 731117967122532990 10017 +1 C17H27NO [M - H2O + H]+ C17H26N+ Alkaloids 0.938 Pseudoalkaloids (transamidation) 0.951 Steroidal alkaloids 0.350 Organoheterocyclic compounds 0.659 Piperidines 0.730 Piperidines 0.730 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Piperidines; Organonitrogen compounds; Organooxygen compounds; Cyclic alcohols and derivatives; Trialkylamines; Amines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 244.206 747 12.451 731133999941968437 731117967164476034 10018 +1 C23H31NO5 [M + H]+ C23H32NO5+ Alkaloids 0.939 Tyrosine alkaloids 0.252 Piperidine alkaloids 0.164 Organoheterocyclic compounds 0.985 Benzodioxoles 0.978 Benzodioxoles 0.978 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 402.228 747 12.451 731133946217128164 731117967202224774 10019 +1 C17H27NO [M + H]+ C17H28NO+ Alkaloids 0.712 Pseudoalkaloids (transamidation) 0.889 Terpenoid alkaloids 0.326 Organic oxygen compounds 0.995 Organooxygen compounds 0.981 Alcohols and polyols 0.662 Cyclic alcohols and derivatives 0.591 Cyclic alcohols and derivatives 0.591 Organic compounds; Alcohols and polyols; Organonitrogen compounds; Organooxygen compounds; Cyclic alcohols and derivatives; Secondary alcohols; Amines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 262.217 747 12.452 731133948020678895 731117967319665298 10022 +1 C44H52N2O7 [M + H]+ C44H53N2O7+ Shikimates and Phenylpropanoids 0.483 Tyrosine alkaloids 0.305 Isoquinoline alkaloids 0.115 Organoheterocyclic compounds 0.958 Benzopyrans 0.544 1-benzopyrans 0.522 1-benzopyrans 0.522 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 721.385 747 12.454 731134000336233036 731117967361608342 10023 +1 C15H25NO [M + H]+ C15H26NO+ Alkaloids 0.629 Lysine alkaloids 0.718 Piperidine alkaloids 0.809 Organoheterocyclic compounds 0.892 Piperidines 0.800 N-acylpiperidines 0.758 N-acylpiperidines 0.758 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 236.201 747 12.455 731133952395337997 731117967407745690 10024 +1 C15H22O [M + H]+ C15H23O+ Terpenoids 0.975 Sesquiterpenoids 0.912 Bisabolane sesquiterpenoids 0.486 Benzenoids 0.417 Benzene and substituted derivatives 0.507 Benzene and substituted derivatives 0.507 Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 219.175 747 12.456 731133959903142234 731117967491631778 10026 +1 C25H33NO4 [M + H]+ C25H34NO4+ Alkaloids 0.493 Pseudoalkaloids (transamidation) 0.375 Cytochalasan alkaloids 0.662 Organic acids and derivatives 0.974 Carboxylic acids and derivatives 0.898 Carboxylic acid derivatives 0.873 Carboxylic acid esters 0.807 Carboxylic acid esters 0.807 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 412.249 747 12.456 731133976353202595 731117967567129254 10027 +1 C34H40N2O6 [M + H]+ C34H41N2O6+ Alkaloids 0.599 Lysine alkaloids 0.119 Piperidine alkaloids 0.271 Organoheterocyclic compounds 0.996 Benzodioxoles 0.981 Benzodioxoles 0.981 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 573.297 747 12.457 731133993323356663 731117967613266602 10029 +1 C38H49N3O6 [M + H]+ C38H50N3O6+ Alkaloids 0.928 Tyrosine alkaloids 0.112 Isoquinoline alkaloids 0.098 Organic acids and derivatives 0.956 Carboxylic acids and derivatives 0.941 Amino acids, peptides, and analogues 0.849 Amino acids and derivatives 0.849 Amino acids and derivatives 0.849 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 644.370 747 12.457 731133994170606083 731117967651015342 10030 +2 C33H43N3O6 [M + Na]+ C33H43N3NaO6+ Amino acids and Peptides 0.732 Oligopeptides 0.859 Depsipeptides 0.227 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.995 Amino acids, peptides, and analogues 0.948 Peptides 0.534 Peptides 0.534 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Benzenoids; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 600.306 747 12.458 731133972150509979 731117967751678646 10032 +1 C21H29NO3 [M + H]+ C21H30NO3+ Alkaloids 0.996 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 344.222 747 12.458 731134010532586114 731117967697152690 10031 +1 C36H42N2O6 [M + H]+ C36H43N2O6+ Alkaloids 0.558 Tyrosine alkaloids 0.143 Isoquinoline alkaloids 0.229 Organic acids and derivatives 0.948 Carboxylic acids and derivatives 0.886 Amino acids, peptides, and analogues 0.511 Amino acids and derivatives 0.511 Amino acids and derivatives 0.511 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 599.312 748 12.458 731133961064964448 731117967793621690 10033 +1 C36H40N2O6 [M + H]+ C36H41N2O6+ Alkaloids 0.994 Lysine alkaloids 0.702 Piperidine alkaloids 0.650 Organic acids and derivatives 0.916 Carboxylic acids and derivatives 0.900 Amino acids, peptides, and analogues 0.721 Amino acids and derivatives 0.721 Amino acids and derivatives 0.721 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 597.297 748 12.459 731134292633086453 731117967856536254 10034 +1 C28H33NO6 [M + H]+ C28H34NO6+ Alkaloids 0.993 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.996 Benzodioxoles 0.996 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 480.239 748 12.461 731133990278291937 731117967898479298 10035 +1 C34H46O8 [M + H]+ C34H47O8+ Terpenoids 0.676 Triterpenoids 0.489 Lupane triterpenoids 0.161 Phenylpropanoids and polyketides 0.932 Cinnamic acids and derivatives 0.982 Hydroxycinnamic acids and derivatives 0.963 Hydroxycinnamic acid esters 0.946 Coumaric acid esters 0.958 Organic compounds; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alcohols and polyols; Phenols; Prenol lipids; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Coumaric acid esters; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Hydroxycinnamic acid esters; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 583.328 748 12.461 731133991805018604 731117967936228038 10036 +1 C27H31NO6 [M + Na]+ C27H31NNaO6+ Shikimates and Phenylpropanoids 0.753 Tyrosine alkaloids 0.928 Isoquinoline alkaloids 0.589 Organoheterocyclic compounds 0.728 Benzodioxoles 0.599 Benzodioxoles 0.599 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 488.205 748 12.462 731134069332534126 731117967978171082 10037 +1 C31H48N8O7 [M + H]+ C31H49N8O7+ Amino acids and Peptides 0.802 Oligopeptides 0.860 Cyclic peptides 0.347 Organic acids and derivatives 0.996 Carboxylic acids and derivatives 0.987 Amino acids, peptides, and analogues 0.976 Amino acids and derivatives 0.971 N-acyl-alpha amino acids and derivatives 0.680 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Acetals; Primary carboxylic acid amides; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; Benzenoids; Amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 645.373 748 12.462 731134047190803247 731117968020114126 10038 +1 C27H41NO [M + H]+ C27H42NO+ Terpenoids 0.781 Diterpenoids 0.333 Steroidal alkaloids 0.141 Lipids and lipid-like molecules 0.974 Steroids and steroid derivatives 0.706 Azasteroids and derivatives 0.547 Azasteroids and derivatives 0.547 Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Azasteroids and derivatives; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 396.327 748 12.462 731134022415049423 731117968057862866 10039 +1 C14H28N6O4 [M + H]+ C14H29N6O4+ Amino acids and Peptides 0.507 Nucleosides 0.483 Tripeptides 0.416 Organoheterocyclic compounds 0.932 Azoles 0.526 Azoles 0.526 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Amines; Primary amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 345.226 748 12.463 731134009135882853 731117968095611606 10040 +1 C33H40F2N4O5 [M + H]+ C33H41F2N4O5+ Alkaloids 0.565 Tryptophan alkaloids 0.134 Carboline alkaloids 0.122 Organic acids and derivatives 0.864 Carboxylic acids and derivatives 0.803 Amino acids, peptides, and analogues 0.690 Amino acids and derivatives 0.681 Amino acids and derivatives 0.681 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Aryl fluorides; Carboxylic acid derivatives; Organofluorides; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aryl halides; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 611.305 748 12.463 731134019294487213 731117968150137562 10041 +1 C33H41N5O5 [M + Na]+ C33H41N5NaO5+ Alkaloids 0.952 Lysine alkaloids 0.408 Piperidine alkaloids 0.455 Organic acids and derivatives 0.994 Carboxylic acids and derivatives 0.986 Amino acids, peptides, and analogues 0.871 Amino acids and derivatives 0.869 Amino acids and derivatives 0.869 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Piperidinecarboxamides; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 610.300 748 12.463 731134058515424076 731117968187886302 10042 +1 C37H40N2O6 [M + H]+ C37H41N2O6+ Alkaloids 0.978 Lysine alkaloids 0.765 Piperidine alkaloids 0.924 Organic acids and derivatives 0.994 Carboxylic acids and derivatives 0.989 Amino acids, peptides, and analogues 0.517 Amino acids and derivatives 0.518 Amino acids and derivatives 0.518 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 609.297 748 12.464 731134127935349916 731117968246606562 10043 +1 C36H52N2O4 [M + H]+ C36H53N2O4+ Alkaloids 0.994 Lysine alkaloids 0.997 Piperidine alkaloids 0.999 Organoheterocyclic compounds 1.000 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 577.401 748 12.465 731134030786880226 731117968288549606 10044 +1 C17H14O4 [M + H]+ C17H15O4+ Shikimates and Phenylpropanoids 0.990 Flavonoids 0.299 Chalcones 0.100 Organoheterocyclic compounds 0.983 Benzodioxoles 0.973 Benzodioxoles 0.973 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Phenylpropanoids and polyketides; Benzodioxoles; Organooxygen compounds; Acetals; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 283.097 748 12.465 731134033714504462 731117968326298346 10045 +1 C33H38N2O7 [M + H]+ C33H39N2O7+ Alkaloids 0.500 Tyrosine alkaloids 0.314 Isoquinoline alkaloids 0.189 Organoheterocyclic compounds 0.993 Benzopyrans 0.549 1-benzopyrans 0.518 1-benzopyrans 0.518 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 575.276 748 12.465 731134088420811727 731117968405990130 10047 +2 C36H42N2O6 [M + Na]+ C36H42N2NaO6+ Alkaloids 0.493 Tyrosine alkaloids 0.561 Isoquinoline alkaloids 0.240 Organic acids and derivatives 0.891 Carboxylic acids and derivatives 0.858 Amino acids, peptides, and analogues 0.637 Amino acids and derivatives 0.637 Amino acids and derivatives 0.637 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Benzopyrans; Alkyl aryl ethers; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; 1-benzopyrans; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 621.293 748 12.465 731134146620974353 731117968364047086 10046 +1 C35H45N3O7 [M + H]+ C35H46N3O7+ Amino acids and Peptides 0.696 Peptide alkaloids 0.106 Indole diketopiperazine alkaloids (L-Trp, L-Pro) 0.046 Organic acids and derivatives 0.991 Carboxylic acids and derivatives 0.963 Amino acids, peptides, and analogues 0.901 Amino acids and derivatives 0.896 Alpha amino acids and derivatives 0.752 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Benzopyrans; Alkyl aryl ethers; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; 1-benzopyrans; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 620.334 748 12.465 731134156506949001 731117968447933174 10048 +1 C22H25NO4 [M + H]+ C22H26NO4+ Alkaloids 0.874 Lysine alkaloids 0.958 Piperidine alkaloids 0.976 Organoheterocyclic compounds 0.999 Piperidines 0.981 N-acylpiperidines 0.804 N-acylpiperidines 0.804 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 368.186 748 12.468 731134108314395731 731117968485681914 10049 +1 C22H25NO4 [M + Na]+ C22H25NNaO4+ Alkaloids 0.930 Tyrosine alkaloids 0.559 Isoquinoline alkaloids 0.213 Benzenoids 0.995 Benzene and substituted derivatives 0.895 Methoxybenzenes 0.721 Dimethoxybenzenes 0.506 Dimethoxybenzenes 0.506 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 390.168 748 12.468 731134013191774863 731117968561179394 10051 +1 C14H17NO [M + H]+ C14H18NO+ Amino acids and Peptides 0.568 Phenylpropanoids (C6-C3) 0.829 Cinnamic acid amides 0.731 Phenylpropanoids and polyketides 0.996 Cinnamic acids and derivatives 0.998 Cinnamic acids and derivatives 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 216.139 748 12.468 731134076467045275 731117968523430654 10050 +1 C22H24NO4 [M + H]+ C22H25NO4+ Alkaloids 0.748 Lysine alkaloids 0.746 Piperidine alkaloids 0.807 Benzenoids 1.000 Phenol ethers 0.912 Anisoles 0.885 Anisoles 0.885 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 367.179 748 12.469 731134098717828128 731117968678619918 10054 +1 C19H27NO [M + H]+ C19H28NO+ Fatty acids 0.513 Fatty amides 0.638 N-acyl amines 0.551 Lipids and lipid-like molecules 0.767 Fatty Acyls 0.759 Fatty amides 0.786 N-acyl amines 0.759 N-acyl amines 0.759 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 286.217 748 12.469 731134149590541617 731117968716368658 10055 +1 C35H38N2O6 [M + Na]+ C35H38N2NaO6+ Alkaloids 0.865 Tyrosine alkaloids 0.940 Isoquinoline alkaloids 0.766 Benzenoids 0.985 Phenol ethers 0.579 Phenol ethers 0.579 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 605.263 748 12.471 731134158117561751 731117968754117398 10056 +1 C34H38N2O6 [M + H]+ C34H39N2O6+ Alkaloids 0.735 Lysine alkaloids 0.220 Piperidine alkaloids 0.361 Organic acids and derivatives 0.978 Carboxylic acids and derivatives 0.953 Amino acids, peptides, and analogues 0.516 Amino acids and derivatives 0.516 Amino acids and derivatives 0.516 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 571.281 748 12.472 731134193286801177 731117968791866138 10057 +1 C18H19NO3 [M + H]+ C18H20NO3+ Alkaloids 0.759 Lysine alkaloids 0.423 Piperidine alkaloids 0.496 Organoheterocyclic compounds 0.999 Benzodioxoles 0.921 Benzodioxoles 0.921 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 298.144 748 12.473 731134153692570963 731117968838003486 10058 +1 C27H36N10O10 [M + K]+ C27H36KN10O10+ Amino acids and Peptides 0.514 Oligopeptides 0.677 Purine nucleosides 0.119 Organic acids and derivatives 0.977 Carboxylic acids and derivatives 0.896 Amino acids, peptides, and analogues 0.813 Amino acids and derivatives 0.803 Amino acids and derivatives 0.803 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Primary amines; Organic 1,3-dipolar compounds; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 699.222 748 12.473 731134118502360178 731117968875752226 10059 +1 C22H24O5 [M + H]+ C22H25O5+ Shikimates and Phenylpropanoids 0.992 Lignans 0.866 Dibenzocyclooctadienes lignans 0.134 Lignans, neolignans and related compounds 0.508 Lignans, neolignans and related compounds 0.508 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 369.170 748 12.474 731134020120765109 731117968921889574 10060 +1 C22H29NO3 [M + H]+ C22H30NO3+ Alkaloids 0.555 Lysine alkaloids 0.105 Piperidine alkaloids 0.411 Lipids and lipid-like molecules 0.649 Fatty Acyls 0.710 Fatty amides 0.719 N-acyl amines 0.619 N-acyl amines 0.619 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 356.222 749 12.477 731134029394371287 731117968959638314 10061 +1 C31H39N5O5 [M + Na]+ C31H39N5NaO5+ Amino acids and Peptides 0.384 Oligopeptides 0.161 Cyclic peptides 0.112 Organic acids and derivatives 0.962 Carboxylic acids and derivatives 0.909 Amino acids, peptides, and analogues 0.824 Amino acids and derivatives 0.814 Alpha amino acids and derivatives 0.522 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 584.284 749 12.478 731134261821729045 731117969039330094 10062 +1 C35H38N2O6 [M + H]+ C35H39N2O6+ Alkaloids 0.966 Lysine alkaloids 0.842 Piperidine alkaloids 0.955 Organoheterocyclic compounds 1.000 Benzodioxoles 0.995 Benzodioxoles 0.995 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 583.281 749 12.483 731134970059324685 731117969119021878 10065 +4 C33H42O13 [M + H]+ C33H43O13+ Polyketides 0.558 Triterpenoids 0.789 Quassinoids 0.593 Organoheterocyclic compounds 0.896 Naphthopyrans 0.534 Naphthopyrans 0.534 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Naphthalenes; Lactones; Pyrans; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Cyclic alcohols and derivatives; Naphthopyrans; Secondary alcohols; Carbonyl compounds; Oxanes; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 647.272 749 12.484 731134126014358663 731117969160964922 10066 +1 C20H29NO3 [M + Na]+ C20H29NNaO3+ Alkaloids 0.466 Lysine alkaloids 0.735 Piperidine alkaloids 0.800 Organoheterocyclic compounds 0.996 Benzodioxoles 0.995 Benzodioxoles 0.995 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 354.205 749 12.485 731134010268344955 731117969198713662 10067 +1 C20H29NO3 [M + H]+ C20H30NO3+ Alkaloids 0.876 Ornithine alkaloids 0.162 Piperidine alkaloids 0.034 Benzenoids 0.990 Phenol ethers 0.555 Phenol ethers 0.555 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Pyrrolidines; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 332.223 749 12.485 731134113725047913 731117969240656706 10068 +1 C23H34N2O3 [M + H]+ C23H35N2O3+ Alkaloids 0.996 Lysine alkaloids 0.999 Piperidine alkaloids 0.999 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 387.265 749 12.486 731134017826480795 731117969282599750 10069 +1 C11H25BN4O [M + H]+ C11H26BN4O+ Amino acids and Peptides 0.214 Monoterpenoids 0.360 Pinane monoterpenoids 0.145 Organoheterocyclic compounds 0.736 Azoles 0.602 Azoles 0.602 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Organometallic compounds; Boronic acid derivatives; Organometalloid compounds; Organoboron compounds; Organic salts; Organic metalloid salts; Organic metal salts; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Alkylboranes; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 240.223 749 12.486 731134018078139047 731117969395845962 10070 +1 C21H20O4 [M + H]+ C21H21O4+ Shikimates and Phenylpropanoids 0.966 Lignans 0.275 Flavones 0.060 Benzenoids 0.991 Phenol ethers 0.706 Anisoles 0.733 Anisoles 0.733 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 337.144 749 12.487 731134033425097465 731117969437789006 10073 +1 C36H45N3O6 [M + H]+ C36H46N3O6+ Alkaloids 0.892 Tyrosine alkaloids 0.542 Isoquinoline alkaloids 0.349 Organic acids and derivatives 0.979 Carboxylic acids and derivatives 0.966 Amino acids, peptides, and analogues 0.824 Amino acids and derivatives 0.823 Amino acids and derivatives 0.823 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 616.339 749 12.488 731134227856255019 731117969479732050 10074 +1 C21H22O5 [M + H]+ C21H23O5+ Shikimates and Phenylpropanoids 0.994 Lignans 0.413 Chalcones 0.202 Organoheterocyclic compounds 0.908 Benzodioxoles 0.571 Benzodioxoles 0.571 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Benzodioxoles; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 355.155 749 12.488 731134052995719994 731117969601366878 10077 +1 C23H24O6 [M + H]+ C23H25O6+ Shikimates and Phenylpropanoids 0.969 Lignans 0.730 Biaryl type diarylheptanoids 0.093 Lignans, neolignans and related compounds 0.624 Lignans, neolignans and related compounds 0.624 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 397.165 749 12.488 731134235741546581 731117969521675094 10075 +1 C24H28O7 [M + H]+ C24H29O7+ Shikimates and Phenylpropanoids 0.870 Lignans 0.895 Arylnaphthalene and aryltetralin lignans 0.161 Lignans, neolignans and related compounds 0.708 Lignans, neolignans and related compounds 0.708 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 429.192 749 12.488 731134487877938954 731117969563618138 10076 +1 C43H52N2O7 [M + H]+ C43H53N2O7+ Alkaloids 0.591 Tyrosine alkaloids 0.425 Isoquinoline alkaloids 0.090 Organoheterocyclic compounds 0.975 Benzopyrans 0.546 1-benzopyrans 0.538 1-benzopyrans 0.538 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Phenols; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 709.385 749 12.490 731134080451634094 731117969639115618 10078 +2 C24H30O8 [M + H3N + H]+ C24H34NO8+ Shikimates and Phenylpropanoids 0.940 Lignans 0.976 Dibenzocyclooctadienes lignans 0.927 Phenylpropanoids and polyketides 0.608 Tannins 0.536 Hydrolyzable tannins 0.642 Hydrolyzable tannins 0.642 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Tannins; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Benzodioxoles; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Lignans, neolignans and related compounds; Dibenzocyclooctadiene lignans; Acetals; Hydrolyzable tannins; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 464.229 749 12.490 731134131651503284 731117969681058662 10079 +1 C13H16O4 [M + H]+ C13H17O4+ Polyketides 0.548 Phloroglucinols 0.381 Acyl phloroglucinols 0.245 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbonyl compounds 0.967 Ketones 0.914 Alkyl-phenylketones 0.791 Organic compounds; Ketones; Acetophenones; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Benzoyl derivatives; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl ketones; Aryl alkyl ketones; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Phenylketones; Alkyl-phenylketones; Organic oxygen compounds; Phenoxy compounds; Chemical entities 237.113 749 12.491 731134065641546593 731117970809326446 10081 +1 C26H32O9 [M + Na]+ C26H32NaO9+ Shikimates and Phenylpropanoids 0.991 Lignans 0.998 Furanoid lignans 0.262 Lignans, neolignans and related compounds 0.901 Furanoid lignans 0.754 Furanoid lignans 0.754 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Benzodioxoles; Organooxygen compounds; Carboxylic acid derivatives; Dialkyl ethers; Carboxylic acid esters; Lignans, neolignans and related compounds; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 511.195 749 12.491 731134079642133413 731117969723001706 10080 +1 C36H54N2O4 [M + H]+ C36H55N2O4+ Alkaloids 0.996 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.996 Benzodioxoles 0.996 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 579.416 749 12.491 731134091361018853 731117970851269490 10082 +1 C15H27NO [M + H]+ C15H28NO+ Fatty acids 1.000 Fatty amides 1.000 N-acyl amines 0.997 Lipids and lipid-like molecules 0.986 Fatty Acyls 0.988 Fatty amides 0.980 N-acyl amines 0.981 N-acyl amines 0.981 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 238.217 749 12.491 731134091713340401 731117970914184054 10083 +1 C15H16O2 [M + H]+ C15H17O2+ Terpenoids 0.559 Sesquiterpenoids 0.181 Kavalactones and derivatives 0.087 Organoheterocyclic compounds 0.990 Benzodioxoles 0.974 Benzodioxoles 0.974 Organic compounds; Organoheterocyclic compounds; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 229.123 750 12.492 731134138005873872 731117970960321402 10084 +1 C22H28O5 [M + H3N + H]+ C22H32NO5+ Shikimates and Phenylpropanoids 0.999 Lignans 0.999 Furanoid lignans 0.933 Lignans, neolignans and related compounds 0.943 Furanoid lignans 0.787 Tetrahydrofuran lignans 0.700 7,7'-epoxylignans 0.597 7,7'-epoxylignans 0.597 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Phenylpropanes; 7,7'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 390.228 750 12.494 731134065855456108 731117971077761926 10087 +1 C22H28O5 [M + Na]+ C22H28NaO5+ Shikimates and Phenylpropanoids 0.482 Lignans 0.178 Dibenzylbutane lignans 0.031 Benzenoids 0.715 Benzenoids 0.715 Organic compounds; Alcohols and polyols; Ethers; Organooxygen compounds; Secondary alcohols; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 395.184 750 12.494 731134093470753790 731117971119704970 10088 +1 C23H28N2O [M + H]+ C23H29N2O+ Alkaloids 0.879 Tryptophan alkaloids 0.465 Carboline alkaloids 0.145 Benzenoids 0.929 Benzene and substituted derivatives 0.503 Benzene and substituted derivatives 0.503 Organic compounds; Organoheterocyclic compounds; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 349.228 750 12.494 731134155378681208 731117971161648014 10089 +1 C21H27NO3 [M + K]+ C21H27KNO3+ Alkaloids 0.718 Pseudoalkaloids (transamidation) 0.244 Piperidine alkaloids 0.518 Benzenoids 0.811 Phenols 0.541 1-hydroxy-2-unsubstituted benzenoids 0.547 1-hydroxy-2-unsubstituted benzenoids 0.547 Organic compounds; Organoheterocyclic compounds; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 380.163 750 12.494 731134160378291616 731117971203591058 10090 +1 C15H27NO [M + Na]+ C15H27NNaO+ Alkaloids 0.237 Lysine alkaloids 0.474 Cinnamic acid amides 0.428 Benzenoids 0.401 Benzene and substituted derivatives 0.618 Benzene and substituted derivatives 0.618 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 260.199 750 12.495 731134173791675934 731117971283282842 10092 +1 C23H31NO4 [M + H]+ C23H32NO4+ Alkaloids 0.564 Lysine alkaloids 0.692 Piperidine alkaloids 0.742 Lipids and lipid-like molecules 0.815 Fatty Acyls 0.803 Fatty amides 0.749 N-acyl amines 0.629 N-acyl amines 0.629 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 386.233 750 12.495 731134178929698398 731117971325225886 10093 +1 C22H28O5 [M + H]+ C22H29O5+ Shikimates and Phenylpropanoids 0.998 Lignans 0.998 Furanoid lignans 0.922 Lignans, neolignans and related compounds 0.902 Furanoid lignans 0.796 Tetrahydrofuran lignans 0.683 7,7'-epoxylignans 0.600 7,7'-epoxylignans 0.600 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Phenylpropanes; 7,7'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 373.201 750 12.495 731134095282693141 731117971367168930 10094 +1 C22H22ClN3O5 [M + H]+ C22H23ClN3O5+ Alkaloids 0.458 Anthranilic acid alkaloids 0.261 Quinazoline alkaloids 0.159 Organic acids and derivatives 0.987 Carboxylic acids and derivatives 0.982 Amino acids, peptides, and analogues 0.622 Amino acids and derivatives 0.625 Amino acids and derivatives 0.625 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Aryl chlorides; Monocarboxylic acids and derivatives; Carboxylic acids; Organochlorides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Diazanaphthalenes; Chemical entities 444.132 750 12.496 731134173099615741 731117971404917670 10095 +2 C18H30N2O3 [M + Na]+ C18H30N2NaO3+ Alkaloids 0.984 Lysine alkaloids 0.992 Piperidine alkaloids 0.994 Organoheterocyclic compounds 1.000 Benzodioxoles 0.996 Benzodioxoles 0.996 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 345.215 750 12.496 731134100752065594 731117971446860714 10096 +3 C15H29N5O2S [M + H]+ C15H30N5O2S+ Alkaloids 0.781 Lysine alkaloids 0.046 Piperidine alkaloids 0.066 Organoheterocyclic compounds 1.000 Benzodioxoles 0.949 Benzodioxoles 0.949 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Triazoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Thioethers; Acetals; Carbonyl compounds; Sulfenyl compounds; Alkylarylthioethers; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Aryl thioethers; Organic nitrogen compounds; Chemical entities 344.213 750 12.496 731134074416030600 731117971522358194 10098 +1 C24H35NO5 [M + H]+ C24H36NO5+ Alkaloids 0.973 Tyrosine alkaloids 0.969 Isoquinoline alkaloids 0.512 Organoheterocyclic compounds 0.531 Tetrahydroisoquinolines 0.594 Tetrahydroisoquinolines 0.594 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydroisoquinolines; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 418.260 750 12.497 731134161691108779 731117971593661366 10099 +1 C21H27NO3 [M + Na]+ C21H27NNaO3+ Alkaloids 0.974 Tyrosine alkaloids 0.798 Isoquinoline alkaloids 0.643 Organic nitrogen compounds 1.000 Organonitrogen compounds 1.000 Amines 0.678 Aralkylamines 0.525 Aralkylamines 0.525 Organic compounds; Organoheterocyclic compounds; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Benzenoids; Amines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 364.189 750 12.500 731134174878000684 731117971631410106 10100 +1 C21H27NO3 [M + H]+ C21H28NO3+ Alkaloids 0.999 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 342.207 750 12.501 731134082909496249 731117971706907582 10101 +1 C16H28N3O5 [M + H]+ C16H29N3O5+ Alkaloids 0.953 Lysine alkaloids 0.935 Piperidine alkaloids 0.976 Organoheterocyclic compounds 0.999 Benzodioxoles 0.921 Benzodioxoles 0.921 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 343.210 750 12.505 731134085765817284 731117971753044930 10102 +1 C16H25NO [M + H]+ C16H26NO+ Amino acids and Peptides 0.246 Phenylpropanoids (C6-C3) 0.197 Cinnamic acid amides 0.220 Organoheterocyclic compounds 0.932 Pyrrolidines 0.911 N-acylpyrrolidines 0.796 N-acylpyrrolidines 0.796 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 248.201 750 12.506 731134107156767820 731117971799182278 10103 +1 C28H41NO4 [M + H]+ C28H42NO4+ Alkaloids 0.670 Tyrosine alkaloids 0.385 Steroidal alkaloids 0.228 Organic oxygen compounds 0.995 Organooxygen compounds 0.996 Ethers 0.598 Alkyl aryl ethers 0.513 Alkyl aryl ethers 0.513 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Monocarboxylic acids and derivatives; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 456.312 750 12.506 731134139754898653 731117971836931018 10104 +1 C16H26N3O5 [M + H]+ C16H27N3O5+ Amino acids and Peptides 0.775 Small peptides 0.581 Dipeptides 0.380 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.984 Amino acids, peptides, and analogues 0.670 Amino acids and derivatives 0.658 Alpha amino acids and derivatives 0.503 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 341.195 750 12.508 731134142535722228 731117971874679758 10105 +1 C25H30O8 [M + Na]+ C25H30NaO8+ Shikimates and Phenylpropanoids 0.981 Lignans 0.995 Arylnaphthalene and aryltetralin lignans 0.214 Lignans, neolignans and related compounds 0.867 Furanoid lignans 0.588 Furanoid lignans 0.588 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Benzodioxoles; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Lignans, neolignans and related compounds; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 481.184 751 12.511 731134100722705452 731117971912428498 10106 +1 C27H37NO8 [M + H]+ C27H38NO8+ Polyketides 0.514 Linear polyketides 0.473 Open-chain polyketides 0.367 Benzenoids 0.533 Benzenoids 0.533 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Dialkyl ethers; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 504.260 751 12.517 731134147044599067 731117971954371542 10107 +1 C38H46N2O6 [M + H]+ C38H47N2O6+ Alkaloids 0.389 Lysine alkaloids 0.489 Piperidine alkaloids 0.771 Organoheterocyclic compounds 0.994 Benzodioxoles 0.941 Benzodioxoles 0.941 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 627.344 751 12.518 731134146381899012 731117971992120282 10108 +1 C21H25NO3 [M + H]+ C21H26NO3+ Alkaloids 0.998 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 340.191 751 12.520 731134134788842693 731117972034063326 10109 +1 C23H30O3 [M + H]+ C23H31O3+ Terpenoids 0.816 Meroterpenoids 0.819 Tetraketide meroterpenoids 0.777 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbonyl compounds 0.773 Aldehydes 0.536 Hydroxybenzaldehydes 0.758 Organic compounds; Lipids and lipid-like molecules; Aldehydes; Phenols; Resorcinols; Prenol lipids; Organic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Toluenes; Cresols; Meta cresols; Benzenediols; Benzaldehydes; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl-aldehydes; Vinylogous acids; Organic oxides; Hydroxybenzaldehydes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 355.227 751 12.520 731134163133949364 731117972071812066 10110 +1 C33H41NO7 [M + H]+ C33H42NO7+ Alkaloids 0.975 Pseudoalkaloids (transamidation) 0.657 Pyridine alkaloids 0.376 Benzenoids 0.991 Phenols 0.940 Benzenediols 0.912 Catechols 0.903 Catechols 0.903 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Phenols; Catechols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Benzenediols; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 564.297 751 12.521 731134301084609047 731117972113755110 10111 +1 C20H24O3 [M + H]+ C20H25O3+ Terpenoids 0.864 Meroterpenoids 0.334 Miscellaneous meroterpenoids 0.131 Benzenoids 0.949 Benzene and substituted derivatives 0.706 Benzoyl derivatives 0.529 Benzoyl derivatives 0.529 Organic compounds; Lipids and lipid-like molecules; Phenols; Prenol lipids; Benzoyl derivatives; Organooxygen compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 313.180 751 12.524 731134171279287794 731117972151503850 10112 +1 C19H24O4 [M - H2O + H]+ C19H23O3+ Terpenoids 0.940 Diterpenoids 0.545 Zearalenones 0.063 Benzenoids 0.898 Benzene and substituted derivatives 0.536 Benzoic acids and derivatives 0.512 Benzoic acids and derivatives 0.512 Organic compounds; Lipids and lipid-like molecules; Phenols; Benzoic acids and derivatives; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Monocarboxylic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 299.165 752 12.527 731134191730714359 731117972189252590 10113 +1 C20H31NO3 [M + H]+ C20H32NO3+ Fatty acids 0.266 Fatty amides 0.450 N-acyl amines 0.219 Lipids and lipid-like molecules 0.580 Fatty Acyls 0.594 Fatty amides 0.664 N-acyl amines 0.727 N-acyl amines 0.727 Organic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 334.238 752 12.527 731134151175988540 731117972227001330 10114 +1 C40H54O3 [M + H]+ C40H55O3+ Terpenoids 1.000 Carotenoids (C40) 0.992 Carotenoids (C40, β-β) 0.593 Lipids and lipid-like molecules 0.988 Prenol lipids 0.996 Tetraterpenoids 0.866 Carotenoids 0.843 Xanthophylls 0.857 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 583.416 752 12.528 731134166594250203 731117972268944374 10115 +1 C38H42N2O6 [M + H]+ C38H43N2O6+ Alkaloids 0.990 Lysine alkaloids 0.255 Piperidine alkaloids 0.170 Organic acids and derivatives 0.979 Carboxylic acids and derivatives 0.967 Amino acids, peptides, and analogues 0.856 Amino acids and derivatives 0.856 Amino acids and derivatives 0.856 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Styrenes; Piperidines; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 623.312 752 12.532 731134163511436735 731117972310887418 10116 +1 C24H35NO3 [M + H]+ C24H36NO3+ Alkaloids 0.690 Pseudoalkaloids (transamidation) 0.796 Capsaicins and Capsaicinoids 0.684 Lipids and lipid-like molecules 0.822 Fatty Acyls 0.789 Fatty amides 0.881 N-acyl amines 0.837 N-acyl amines 0.837 Organic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 386.269 752 12.535 731134178359273043 731117972348636158 10117 +1 C36H52N2O4 [M + H]+ C36H53N2O4+ Alkaloids 0.987 Lysine alkaloids 0.968 Piperidine alkaloids 0.995 Organoheterocyclic compounds 1.000 Benzodioxoles 0.918 Benzodioxoles 0.918 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 577.401 752 12.535 731134195929212744 731117972386384898 10118 +1 C17H27NO [M + H]+ C17H28NO+ Terpenoids 0.496 Diterpenoids 0.292 Open-chain polyketides 0.073 Lipids and lipid-like molecules 0.666 Prenol lipids 0.611 Prenol lipids 0.611 Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 262.217 752 12.536 731134179474957941 731117972428327942 10119 +1 C22H33NO2 [M + H]+ C22H34NO2+ Alkaloids 0.996 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 344.258 752 12.537 731134152342005063 731117972487048202 10120 +1 C33H53N5O5 [M + H]+ C33H54N5O5+ Amino acids and Peptides 0.884 Oligopeptides 0.880 Cyclic peptides 0.301 Organic acids and derivatives 0.993 Carboxylic acids and derivatives 0.987 Amino acids, peptides, and analogues 0.970 Peptides 0.560 Peptides 0.560 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; Benzenoids; Amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 600.414 752 12.538 731134371364367265 731117972528991246 10121 +1 C38H55N3O4 [M + H]+ C38H56N3O4+ Alkaloids 0.155 Linear polyketides 0.360 Open-chain polyketides 0.308 Lipids and lipid-like molecules 0.631 Lipids and lipid-like molecules 0.631 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary alcohols; Carbonyl compounds; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 618.429 752 12.540 731134127511725202 731117972583517202 10122 +1 C26H43NO2 [M + H]+ C26H44NO2+ Alkaloids 0.803 Tyrosine alkaloids 0.451 N-acyl amines 0.180 Benzenoids 0.988 Phenols 0.973 Benzenediols 0.799 Catechols 0.757 Catechols 0.757 Organic compounds; Phenols; Catechols; Organonitrogen compounds; Organooxygen compounds; Benzenediols; Benzene and substituted derivatives; Benzenoids; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 402.337 752 12.541 731134182675211923 731117972625460246 10123 +1 C15H21NO [M + H]+ C15H22NO+ Alkaloids 0.984 Lysine alkaloids 0.720 Quinolizidine alkaloids 0.283 Organoheterocyclic compounds 0.837 Lactams 0.609 Lactams 0.609 Organic compounds; Organoheterocyclic compounds; Lactams; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 232.170 752 12.542 731134128774210729 731117972675791898 10124 +1 C30H46O [M + H]+ C30H47O+ Terpenoids 1.000 Triterpenoids 0.985 Lupane triterpenoids 0.457 Lipids and lipid-like molecules 0.991 Prenol lipids 0.956 Triterpenoids 0.817 Triterpenoids 0.817 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Steroids and steroid derivatives; Prenol lipids; Organooxygen compounds; Cyclic alcohols and derivatives; Triterpenoids; Secondary alcohols; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 423.363 753 12.547 731134176207595059 731117972713540638 10125 +1 C15H24O [M - H2O + H]+ C15H23+ Terpenoids 0.996 Sesquiterpenoids 0.963 Caryophyllane sesquiterpenoids 0.147 Lipids and lipid-like molecules 0.853 Prenol lipids 0.856 Sesquiterpenoids 0.669 Sesquiterpenoids 0.669 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 203.180 753 12.549 731134129873118382 731117972763872290 10126 +1 C36H40N4O7 [M + H]+ C36H41N4O7+ Alkaloids 0.984 Tryptophan alkaloids 0.717 Pyrroloquinoline alkaloids 0.018 Organoheterocyclic compounds 0.990 Tetrapyrroles and derivatives 0.996 Tetrapyrroles and derivatives 0.996 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Pyrroles; Pyrrolines; Imines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Tetrapyrroles and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Substituted pyrroles; Methyl esters; Propargyl-type 1,3-dipolar organic compounds; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 641.298 753 12.549 731134229533976643 731117972805815334 10127 +1 C30H44 [M + H]+ C30H45+ Terpenoids 0.998 Carotenoids (C40) 0.530 Carotenoids (C40, γ-Ψ) 0.142 Lipids and lipid-like molecules 0.977 Prenol lipids 0.898 Prenol lipids 0.898 Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Hydrocarbons; Olefins; Cyclic olefins; Polycyclic hydrocarbons; Unsaturated hydrocarbons; Unsaturated aliphatic hydrocarbons; Branched unsaturated hydrocarbons; Chemical entities 405.352 753 12.550 731134266359966014 731117972847758378 10128 +1 C38H47N3O6 [M + H]+ C38H48N3O6+ Alkaloids 0.994 Lysine alkaloids 0.955 Piperidine alkaloids 0.978 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.996 Amino acids, peptides, and analogues 0.601 Amino acids and derivatives 0.600 Amino acids and derivatives 0.600 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 642.354 753 12.550 731134306193271341 731117972889701422 10129 +1 C23H43NO3 [M + H]+ C23H44NO3+ Fatty acids 0.998 Fatty amides 0.900 N-acyl amines 0.368 Lipids and lipid-like molecules 0.893 Fatty Acyls 0.883 Fatty amides 0.831 N-acyl amines 0.865 N-acyl amines 0.865 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 382.332 753 12.554 731134154715981162 731117972969393206 10131 +1 C18H27NO [M + H]+ C18H28NO+ Alkaloids 0.933 Lysine alkaloids 0.404 Piperidine alkaloids 0.622 Organoheterocyclic compounds 0.962 Piperidines 0.962 N-acylpiperidines 0.953 N-acylpiperidines 0.953 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 274.217 753 12.554 731134230293145678 731117972931644466 10130 +1 C27H43NO5 [M + H]+ C27H44NO5+ Fatty acids 0.321 Fatty amides 0.594 N-acyl amines 0.375 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.997 Amino acids, peptides, and analogues 0.880 Amino acids and derivatives 0.879 N-acyl-alpha amino acids 0.787 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; N-acyl-alpha amino acids; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 462.322 753 12.554 731134238639810657 731117973044890682 10132 +1 C26H31N3O2 [M + H]+ C26H32N3O2+ Alkaloids 0.767 Tryptophan alkaloids 0.383 Terpenoid alkaloids 0.062 Organoheterocyclic compounds 0.941 Quinolines and derivatives 0.539 Quinolines and derivatives 0.539 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Quinolines and derivatives; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 418.250 754 12.559 731134142225343720 731117973082639422 10134 +1 C25H36O5 [M + Na]+ C25H36NaO5+ Terpenoids 0.345 Sesquiterpenoids 0.160 Chalcones 0.034 Phenylpropanoids and polyketides 0.759 Cinnamic acids and derivatives 0.635 Cinnamic acid esters 0.610 Cinnamic acid esters 0.610 Organic compounds; Lipids and lipid-like molecules; Styrenes; Alkyl aryl ethers; Phenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 439.246 754 12.559 731134142665745663 731117973120388162 10135 +2 C13H23NO7S [M + H]+ C13H24NO7S+ Amino acids and Peptides 0.686 Amino acid glycosides 0.268 Aminoglycosides 0.028 Organic acids and derivatives 0.977 Organic sulfuric acids and derivatives 0.917 Sulfuric acid esters 0.606 Sulfuric acid esters 0.606 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Organic sulfuric acids and derivatives; Acetals; Oxanes; Sulfuric acid esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 338.126 754 12.560 731134147640190247 731117973158136902 10136 +1 C30H50N2O2 [M + Na]+ C30H50N2NaO2+ Fatty acids 0.921 Fatty amides 0.604 N-acyl ethanolamines (endocannabinoids) 0.057 Organic acids and derivatives 0.978 Carboxylic acids and derivatives 0.967 Amino acids, peptides, and analogues 0.515 Amino acids and derivatives 0.511 Amino acids and derivatives 0.511 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 493.377 754 12.561 731134238887274605 731117973200079946 10137 +1 C15H25NO [M + Na]+ C15H25NNaO+ Fatty acids 0.587 Pseudoalkaloids (transamidation) 0.505 Primary amides 0.171 Organic nitrogen compounds 1.000 Organonitrogen compounds 0.999 Amines 0.559 Amines 0.559 Organic compounds; Organonitrogen compounds; Organooxygen compounds; Amines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 258.183 754 12.561 731134372404554680 731117973283966034 10139 +1 C34H42N2O4 [M + H]+ C34H43N2O4+ Alkaloids 0.442 Ornithine alkaloids 0.087 Isoquinoline alkaloids 0.060 Benzenoids 0.994 Phenol ethers 0.523 Phenol ethers 0.523 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 543.323 754 12.562 731134219350206417 731117973367852122 10141 +1 C11H25F2N3 [M + H]+ C11H26F2N3+ Alkaloids 0.717 Guanidine alkaloids 0.062 Tricyclic guanidine alkaloids 0.069 Organoheterocyclic compounds 0.788 Triazines 0.379 1,3,5-triazines 0.566 1,3,5-triazines 0.566 Organic compounds; Organoheterocyclic compounds; Organohalogen compounds; Organonitrogen compounds; Alkyl fluorides; Organofluorides; Amines; Alkyl halides; 1,3,5-triazines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic nitrogen compounds; Chemical entities 238.208 754 12.563 731134219664779230 731117973409795166 10142 +1 C25H36O5 [M + H]+ C25H37O5+ Terpenoids 0.949 Sesquiterpenoids 0.578 Daucane sesquiterpenoids 0.238 Phenylpropanoids and polyketides 0.679 Cinnamic acids and derivatives 0.746 Hydroxycinnamic acids and derivatives 0.574 Coumaric acids and derivatives 0.569 Coumaric acids and derivatives 0.569 Organic compounds; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alcohols and polyols; Phenols; Prenol lipids; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Cyclic alcohols and derivatives; Hydroxycinnamic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 417.264 754 12.563 731134153713542494 731117973451738210 10143 +4 C29H50O16 [M + H]+ C29H51O16+ Terpenoids 0.782 Triterpenoids 0.541 Quassinoids 0.283 Organoheterocyclic compounds 0.864 Naphthopyrans 0.557 Naphthopyrans 0.557 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Naphthalenes; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Cyclic alcohols and derivatives; Naphthopyrans; Acetals; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Methyl esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 655.313 754 12.564 731134173623903752 731117973489486950 10144 +1 C15H22O [M + H]+ C15H23O+ Terpenoids 0.994 Sesquiterpenoids 0.943 Humulane sesquiterpenoids 0.327 Lipids and lipid-like molecules 0.778 Prenol lipids 0.779 Sesquiterpenoids 0.765 Sesquiterpenoids 0.765 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Carbonyl compounds; Cyclic ketones; Organic oxides; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 219.175 754 12.564 731134154816644467 731117973581761642 10145 +1 C40H54O4 [M + H]+ C40H55O4+ Terpenoids 1.000 Carotenoids (C40) 0.984 Carotenoids (C40, β-β) 0.573 Lipids and lipid-like molecules 0.982 Prenol lipids 0.992 Tetraterpenoids 0.828 Carotenoids 0.806 Xanthophylls 0.825 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 599.411 754 12.566 731134198995248991 731117973661453422 10147 +1 C38H42N2O6 [M + Na]+ C38H42N2NaO6+ Alkaloids 0.971 Tyrosine alkaloids 0.567 Isoquinoline alkaloids 0.318 Organic acids and derivatives 0.888 Carboxylic acids and derivatives 0.881 Amino acids, peptides, and analogues 0.753 Amino acids and derivatives 0.753 Amino acids and derivatives 0.753 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 645.294 754 12.568 731134179290408554 731117973703396466 10148 +1 C15H25NO [M + H]+ C15H26NO+ Fatty acids 0.800 Fatty amides 0.699 N-acyl amines 0.622 Lipids and lipid-like molecules 0.702 Fatty Acyls 0.632 Fatty amides 0.541 Fatty amides 0.541 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 236.201 754 12.571 731134155710031235 731117973757922422 10149 +1 C18H17Br4N3O2 [M + H]+ C18H18Br4N3O2+ Alkaloids 0.924 Lysine alkaloids 0.056 Piperidine alkaloids 0.077 Organoheterocyclic compounds 1.000 Benzodioxoles 0.935 Benzodioxoles 0.935 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organohalogen compounds; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Azoles; Carboxylic acid amides; Aryl bromides; Carboxylic acid derivatives; Organobromides; Acetals; Benzenoids; Aryl halides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 623.814 754 12.571 731134176685745738 731117973804059770 10150 +1 C23H33NO4 [M + Na]+ C23H33NNaO4+ Amino acids and Peptides 0.471 Cyclic polyketides 0.322 Isoquinoline alkaloids 0.066 Benzenoids 0.614 Benzenoids 0.614 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 410.231 754 12.571 731134201901901676 731117973883751554 10152 +1 C23H33NO4 [M + H]+ C23H34NO4+ Alkaloids 0.999 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 388.249 754 12.571 731135047049969487 731117973841808510 10151 +1 C14H27NO [M + H]+ C14H28NO+ Fatty acids 0.989 Fatty amides 0.988 Primary amides 0.871 Lipids and lipid-like molecules 0.554 Fatty Acyls 0.557 Fatty amides 0.592 N-acyl amines 0.519 N-acyl amines 0.519 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 226.217 754 12.572 731134155978466695 731117973963443338 10154 +1 C36H42N2O6 [M + H]+ C36H43N2O6+ Polyketides 0.430 Macrolides 0.678 Macrocyclic tetramic acids 0.092 Benzenoids 0.679 Benzenoids 0.679 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 599.312 754 12.573 731134212844840859 731117974009580686 10155 +1 C36H45N3O6 [M + H]+ C36H46N3O6+ Alkaloids 0.970 Tyrosine alkaloids 0.226 Isoquinoline alkaloids 0.159 Organic acids and derivatives 0.974 Carboxylic acids and derivatives 0.962 Amino acids, peptides, and analogues 0.908 Amino acids and derivatives 0.907 Amino acids and derivatives 0.907 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 616.339 755 12.576 731134185992906437 731117974047329426 10156 +1 C19H21NO3 [M + H]+ C19H22NO3+ Alkaloids 0.997 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Alkaloids and derivatives 0.516 Alkaloids and derivatives 0.516 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 312.160 755 12.579 731134190363371243 731117974085078166 10157 +1 C37H52N2O4 [M + Na]+ C37H52N2NaO4+ Alkaloids 0.975 Lysine alkaloids 0.940 Piperidine alkaloids 0.973 Organoheterocyclic compounds 1.000 Benzodioxoles 0.985 Benzodioxoles 0.985 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 611.383 755 12.582 731134192770901774 731117974127021210 10158 +1 C34H46O8 [M + H]+ C34H47O8+ Terpenoids 0.947 Triterpenoids 0.880 Lupane triterpenoids 0.377 Lipids and lipid-like molecules 0.997 Prenol lipids 0.799 Triterpenoids 0.583 Triterpenoids 0.583 Organic compounds; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alcohols and polyols; Phenols; Steroids and steroid derivatives; Prenol lipids; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Coumaric acid esters; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Cyclic alcohols and derivatives; Hydroxysteroids; Hydroxycinnamic acids and derivatives; Triterpenoids; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Hydroxycinnamic acid esters; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 583.328 755 12.587 731134165763778000 731117974164769950 10159 +1 C37H52N2O4 [M + H]+ C37H53N2O4+ Alkaloids 0.936 Lysine alkaloids 0.840 Piperidine alkaloids 0.949 Organoheterocyclic compounds 0.999 Benzodioxoles 0.983 Benzodioxoles 0.983 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 589.401 755 12.587 731134170583033319 731117974206712994 10160 +1 C15H22O [M - H2O + H]+ C15H21+ Terpenoids 0.993 Sesquiterpenoids 0.905 Humulane sesquiterpenoids 0.210 Lipids and lipid-like molecules 0.765 Prenol lipids 0.794 Sesquiterpenoids 0.549 Sesquiterpenoids 0.549 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Carbonyl compounds; Cyclic ketones; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 201.164 755 12.587 731134193454573348 731117974244461734 10161 +1 C38H49N3O6 [M + H]+ C38H50N3O6+ Alkaloids 0.926 Tyrosine alkaloids 0.156 Isoquinoline alkaloids 0.159 Organic acids and derivatives 0.969 Carboxylic acids and derivatives 0.950 Amino acids, peptides, and analogues 0.839 Amino acids and derivatives 0.838 Amino acids and derivatives 0.838 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 644.370 755 12.589 731134418877443367 731117974282210474 10162 +1 C34H43N5O5 [M + Na]+ C34H43N5NaO5+ Alkaloids 0.989 Lysine alkaloids 0.949 Piperidine alkaloids 0.969 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.992 Amino acids, peptides, and analogues 0.639 Amino acids and derivatives 0.637 Amino acids and derivatives 0.637 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 624.316 755 12.589 731134255068899534 731117974328347822 10163 +1 C38H42N2O6 [M + H]+ C38H43N2O6+ Alkaloids 0.996 Lysine alkaloids 0.989 Piperidine alkaloids 0.996 Alkaloids and derivatives 0.540 Alkaloids and derivatives 0.540 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 623.312 756 12.594 731134374241659852 731117974412233910 10165 +1 C12H29N5O7 [M + H]+ C12H30N5O7+ Amino acids and Peptides 0.559 Small peptides 0.527 Tripeptides 0.413 Lipids and lipid-like molecules 0.602 Fatty Acyls 0.608 Fatty acids and conjugates 0.539 Fatty acids and conjugates 0.539 Organic compounds; Lipids and lipid-like molecules; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 356.213 756 12.596 731134180682917499 731117974449982650 10166 +1 C22H27NO3 [M + Na]+ C22H27NNaO3+ Alkaloids 0.995 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 376.189 756 12.602 731134377811012596 731117974491925694 10167 +1 C28H39NO4 [M + H]+ C28H40NO4+ Alkaloids 0.738 Pseudoalkaloids (transamidation) 0.355 Isoquinoline alkaloids 0.429 Organoheterocyclic compounds 0.971 Benzodioxoles 0.540 Benzodioxoles 0.540 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Ethers; Organic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 454.296 756 12.602 731134386933623884 731117974533868738 10168 +1 C22H27NO3 [M + H]+ C22H28NO3+ Alkaloids 0.943 Lysine alkaloids 0.989 Piperidine alkaloids 0.996 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 354.207 756 12.604 731134228137273399 731117974705835214 10171 +1 C33H38N2O6 [M + H]+ C33H39N2O6+ Alkaloids 0.990 Lysine alkaloids 0.991 Piperidine alkaloids 0.999 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 559.281 756 12.604 731134268750719330 731117974747778258 10172 +1 C22H27NO3 [M + K]+ C22H27KNO3+ Alkaloids 0.549 Tyrosine alkaloids 0.059 Chalcones 0.130 Benzenoids 1.000 Benzene and substituted derivatives 0.840 Butyrophenones 0.535 Butyrophenones 0.535 Organic compounds; Organoheterocyclic compounds; Ketones; Ethers; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Butyrophenones; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Aryl ketones; Aryl alkyl ketones; Aralkylamines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 392.163 756 12.606 731134183312746140 731117974785526998 10173 +1 C17H25NO [M + H]+ C17H26NO+ Alkaloids 0.917 Lysine alkaloids 0.969 Piperidine alkaloids 0.964 Organoheterocyclic compounds 0.949 Piperidines 0.957 N-acylpiperidines 0.925 N-acylpiperidines 0.925 Organic compounds; Organoheterocyclic compounds; Phenols; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 260.201 756 12.608 731134187121174224 731117974823275738 10174 +1 C43H54N2O6 [M + H]+ C43H55N2O6+ Alkaloids 0.648 Tyrosine alkaloids 0.119 Piperidine alkaloids 0.337 Organic acids and derivatives 0.985 Carboxylic acids and derivatives 0.964 Amino acids, peptides, and analogues 0.515 Amino acids and derivatives 0.514 Amino acids and derivatives 0.514 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 695.406 757 12.609 731134183451158182 731117974861024478 10175 +1 C35H48O9 [M + H]+ C35H49O9+ Terpenoids 0.528 Triterpenoids 0.355 Lupane triterpenoids 0.208 Phenylpropanoids and polyketides 0.992 Cinnamic acids and derivatives 0.997 Hydroxycinnamic acids and derivatives 0.995 Coumaric acids and derivatives 0.988 Coumaric acids and derivatives 0.988 Organic compounds; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alkyl aryl ethers; Phenols; Catechols; Anisoles; Methoxyphenols; Ethers; Prenol lipids; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Benzenediols; Hydroxycinnamic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 613.338 757 12.610 731134187301529301 731117974907161826 10176 +1 C17H28N3O5 [M + H]+ C17H29N3O5+ Alkaloids 0.700 Lysine alkaloids 0.389 Piperidine alkaloids 0.383 Organic acids and derivatives 0.988 Carboxylic acids and derivatives 0.940 Amino acids, peptides, and analogues 0.657 Amino acids and derivatives 0.648 Amino acids and derivatives 0.648 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 355.210 757 12.610 731134277936245150 731117974949104870 10177 +1 C14H29NO [M + H]+ C14H30NO+ Fatty acids 0.999 Fatty amides 0.999 Primary amides 0.989 Lipids and lipid-like molecules 0.863 Fatty Acyls 0.873 Fatty amides 0.897 N-acyl amines 0.693 N-acyl amines 0.693 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 228.233 757 12.611 731134194641561407 731117975032990954 10178 +1 C26H29NO4 [M + H]+ C26H30NO4+ Alkaloids 0.996 Tyrosine alkaloids 0.825 Isoquinoline alkaloids 0.881 Organoheterocyclic compounds 1.000 Tetrahydroisoquinolines 0.942 Tetrahydroisoquinolines 0.942 Organic compounds; Organoheterocyclic compounds; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; Acetals; Trialkylamines; Benzenoids; Amines; Tetrahydroisoquinolines; Aralkylamines; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 420.218 757 12.613 731134194515732276 731117975074933998 10180 +1 C34H38N2O6 [M + H]+ C34H39N2O6+ Alkaloids 0.994 Lysine alkaloids 0.980 Piperidine alkaloids 0.995 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 571.281 757 12.615 731134276220774803 731117975116877042 10181 +1 C17H27N [M + H]+ C17H28N+ Alkaloids 0.432 Lysine alkaloids 0.346 Piperidine alkaloids 0.124 Lipids and lipid-like molecules 0.520 Prenol lipids 0.528 Prenol lipids 0.528 Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Organonitrogen compounds; Amines; Hydrocarbon derivatives; Organopnictogen compounds; Organic nitrogen compounds; Chemical entities 246.222 757 12.618 731134188140390112 731117975192374518 10182 +1 C30H39N5O5 [M + Na]+ C30H39N5NaO5+ Amino acids and Peptides 0.930 Oligopeptides 0.875 Cyclic peptides 0.339 Organic acids and derivatives 0.991 Carboxylic acids and derivatives 0.967 Amino acids, peptides, and analogues 0.936 Amino acids and derivatives 0.928 Alpha amino acid amides 0.568 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenethylamines; Amphetamines and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 572.285 757 12.622 731134224257542147 731117975288843518 10185 +1 C15H26O [M - H2O + H]+ C15H25+ Terpenoids 0.992 Sesquiterpenoids 0.953 Farnesane sesquiterpenoids 0.130 Lipids and lipid-like molecules 0.844 Prenol lipids 0.827 Sesquiterpenoids 0.691 Sesquiterpenoids 0.691 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Tertiary alcohols; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 205.195 757 12.623 731134228628006976 731117975347563778 10186 +1 C26H29NO5 [M + H]+ C26H30NO5+ Alkaloids 0.949 Lysine alkaloids 0.890 Piperidine alkaloids 0.809 Organoheterocyclic compounds 0.998 Benzodioxoles 0.996 Benzodioxoles 0.996 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 436.213 757 12.624 731134242678925424 731117975393701126 10187 +1 C34H38N2O6 [M + Na]+ C34H38N2NaO6+ Alkaloids 0.978 Tyrosine alkaloids 0.926 Isoquinoline alkaloids 0.579 Organic acids and derivatives 0.707 Carboxylic acids and derivatives 0.697 Amino acids, peptides, and analogues 0.635 Amino acids and derivatives 0.635 Amino acids and derivatives 0.635 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 593.263 758 12.625 731134225943652374 731117975435644170 10188 +1 C20H35NO2 [M + H]+ C20H36NO2+ Fatty acids 0.999 Fatty amides 0.965 N-acyl ethanolamines (endocannabinoids) 0.870 Lipids and lipid-like molecules 0.831 Fatty Acyls 0.843 Fatty amides 0.760 N-acyl amines 0.600 N-acyl amines 0.600 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 322.274 758 12.628 731134185036605105 731117975473392910 10189 +1 C40H54O4 [M + H]+ C40H55O4+ Terpenoids 1.000 Carotenoids (C40) 0.994 Carotenoids (C40, β-β) 0.600 Lipids and lipid-like molecules 0.984 Prenol lipids 0.994 Tetraterpenoids 0.893 Carotenoids 0.874 Xanthophylls 0.887 Organic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 599.410 758 12.631 731134209837524851 731117975519530258 10190 +1 C21H23NO3 [M + H]+ C21H24NO3+ Alkaloids 0.996 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 338.176 758 12.632 731134293287397888 731117975557278998 10191 +1 C23H27NO3 [M + H]+ C23H28NO3+ Alkaloids 0.997 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 366.207 758 12.632 731134253420538042 731117975599222042 10192 +1 C18H17Br4N3O2 [M + H]+ C18H18Br4N3O2+ Alkaloids 0.917 Histidine alkaloids 0.062 Carboline alkaloids 0.064 Organoheterocyclic compounds 1.000 Piperidines 0.949 N-acylpiperidines 0.679 N-acylpiperidines 0.679 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Azoles; Carboxylic acid amides; Aryl bromides; Carboxylic acid derivatives; Organobromides; Tertiary carboxylic acid amides; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 623.814 758 12.633 731134211976619914 731117975674719518 10193 +1 C10H23N2O2 [M + H]+ C10H24N2O2+ Fatty acids 0.765 Fatty Acids and Conjugates 0.329 Primary amides 0.127 Lipids and lipid-like molecules 0.532 Lipids and lipid-like molecules 0.532 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 204.183 758 12.635 731134194842888001 731117975712468258 10195 +1 C15H24O [M + H]+ C15H25O+ Terpenoids 0.995 Sesquiterpenoids 0.904 Caryophyllane sesquiterpenoids 0.083 Lipids and lipid-like molecules 0.824 Prenol lipids 0.869 Sesquiterpenoids 0.562 Sesquiterpenoids 0.562 Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 221.190 758 12.635 731134212605765526 731117975787965734 10196 +1 C40H49N3O6 [M + H]+ C40H50N3O6+ Alkaloids 0.994 Lysine alkaloids 0.960 Piperidine alkaloids 0.984 Alkaloids and derivatives 0.524 Alkaloids and derivatives 0.524 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 668.370 758 12.637 731134305950001698 731117975825714474 10198 +1 C24H36N2O3 [M + H]+ C24H37N2O3+ Alkaloids 0.769 Lysine alkaloids 0.819 Piperidine alkaloids 0.835 Organoheterocyclic compounds 0.998 Benzodioxoles 0.990 Benzodioxoles 0.990 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 401.281 758 12.637 731134197355276115 731117975867657518 10199 +1 C19H22O3 [M + H]+ C19H23O3+ Terpenoids 0.961 Diterpenoids 0.468 Naphthoquinones 0.361 Benzenoids 0.971 Tetralins 0.533 Tetralins 0.533 Organic compounds; Lipids and lipid-like molecules; Tetralins; Ketones; Phenols; Prenol lipids; Organooxygen compounds; Carbonyl compounds; Benzenoids; Cyclic ketones; Aryl ketones; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 299.165 758 12.638 731134216472913841 731117975913794866 10200 +1 C37H46N2O6 [M + H]+ C37H47N2O6+ Alkaloids 0.535 Lysine alkaloids 0.314 Piperidine alkaloids 0.492 Lipids and lipid-like molecules 0.503 Fatty Acyls 0.399 Fatty amides 0.506 N-acyl amines 0.572 N-acyl amines 0.572 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 615.343 758 12.638 731134266037004582 731117975955737910 10201 +1 C17H29NO [M + H]+ C17H30NO+ Fatty acids 0.976 Fatty amides 0.844 Primary amides 0.579 Lipids and lipid-like molecules 0.684 Fatty Acyls 0.483 Fatty amides 0.503 Fatty amides 0.503 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 264.232 758 12.639 731134195589474115 731117976001875258 10202 +1 C28H30N2O2 [M + H]+ C28H31N2O2+ Alkaloids 0.486 Ornithine alkaloids 0.205 Chalcones 0.151 Phenylpropanoids and polyketides 0.936 Cinnamic acids and derivatives 0.879 Cinnamic acid amides 0.670 Cinnamic acid amides 0.670 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 427.239 758 12.640 731134221661267938 731117976048012606 10203 +1 C15H25NO [M + H]+ C15H26NO+ Fatty acids 0.710 Fatty amides 0.675 Piperidine alkaloids 0.712 Lipids and lipid-like molecules 0.618 Fatty Acyls 0.530 Fatty Acyls 0.530 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 236.201 758 12.641 731134222302996460 731117976085761346 10204 +1 C17H21NO2 [M + H]+ C17H22NO2+ Amino acids and Peptides 0.360 Phenylpropanoids (C6-C3) 0.813 Cinnamic acid amides 0.922 Phenylpropanoids and polyketides 0.232 Cinnamic acids and derivatives 0.224 Cinnamic acid amides 0.648 Cinnamic acid amides 0.648 Organic compounds; Lipids and lipid-like molecules; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 272.165 759 12.645 731134249444337820 731117976123510086 10205 +1 C32H38N2O6 [M + H]+ C32H39N2O6+ Alkaloids 0.456 Lysine alkaloids 0.166 Piperidine alkaloids 0.305 Organoheterocyclic compounds 0.996 Benzodioxoles 0.976 Benzodioxoles 0.976 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 547.281 759 12.646 731134287088216530 731117976161258826 10206 +1 C34H58N2O2 [M + H]+ C34H59N2O2+ Fatty acids 0.586 Pseudoalkaloids (transamidation) 0.209 Steroidal alkaloids 0.270 Lipids and lipid-like molecules 0.945 Steroids and steroid derivatives 0.517 Steroids and steroid derivatives 0.517 Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 527.458 759 12.648 731134251277248680 731117976211590478 10207 +1 C33H41NO5 [M + H]+ C33H42NO5+ Amino acids and Peptides 0.426 Phenylpropanoids (C6-C3) 0.206 Cinnamic acid amides 0.350 Phenylpropanoids and polyketides 0.898 Cinnamic acids and derivatives 0.908 Hydroxycinnamic acids and derivatives 0.828 Hydroxycinnamic acids and derivatives 0.828 Organic compounds; Lipids and lipid-like molecules; Styrenes; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Prenol lipids; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 532.306 759 12.648 731134256499157211 731117976253533522 10208 +1 C22H29NO3 [M + H]+ C22H30NO3+ Alkaloids 0.388 Lysine alkaloids 0.152 Piperidine alkaloids 0.349 Lipids and lipid-like molecules 0.636 Fatty Acyls 0.669 Fatty amides 0.664 N-acyl amines 0.612 N-acyl amines 0.612 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 356.222 759 12.650 731134456382909932 731117976303865174 10209 +1 C33H41N5O5 [M + Na]+ C33H41N5NaO5+ Alkaloids 0.964 Lysine alkaloids 0.679 Piperidine alkaloids 0.739 Organic acids and derivatives 0.987 Carboxylic acids and derivatives 0.972 Amino acids, peptides, and analogues 0.781 Amino acids and derivatives 0.779 Amino acids and derivatives 0.779 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 610.301 759 12.651 731134345439374153 731117976345808218 10210 +1 C24H32O6 [M + Na]+ C24H32NaO6+ Shikimates and Phenylpropanoids 0.974 Lignans 0.993 Neolignans 0.690 Lignans, neolignans and related compounds 0.856 Furanoid lignans 0.568 Tetrahydrofuran lignans 0.551 7,7'-epoxylignans 0.587 7,7'-epoxylignans 0.587 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Phenylpropanes; 7,7'-epoxylignans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 439.210 759 12.654 731134213067138982 731117976429694306 10212 +1 C21H27NO3 [M + H]+ C21H28NO3+ Alkaloids 0.998 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 342.207 759 12.654 731134218754615239 731117976475831654 10213 +1 C26H39NO6 [M + H]+ C26H40NO6+ Alkaloids 0.685 Tyrosine alkaloids 0.774 Isoquinoline alkaloids 0.558 Benzenoids 0.913 Phenol ethers 0.861 Anisoles 0.820 Anisoles 0.820 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 462.286 759 12.654 731134222571431920 731117976513580394 10214 +1 C12H15O3 [M]+ C12H16O3+ Shikimates and Phenylpropanoids 0.903 Phenylpropanoids (C6-C3) 0.963 Cinnamic acids and derivatives 0.833 Benzenoids 0.999 Benzene and substituted derivatives 0.956 Methoxybenzenes 0.962 Dimethoxybenzenes 0.722 Dimethoxybenzenes 0.722 Organic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 208.110 759 12.655 731134254490085573 731117976555523438 10215 +1 C14H16O2 [M + H]+ C14H17O2+ Terpenoids 0.469 Sesquiterpenoids 0.373 Naphthoquinones 0.065 Benzenoids 0.978 Phenol ethers 0.766 Anisoles 0.810 Anisoles 0.810 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 217.123 759 12.655 731134349033892692 731117976593272178 10216 +1 C24H32O6 [M + H]+ C24H33O6+ Shikimates and Phenylpropanoids 0.999 Lignans 0.999 Furanoid lignans 0.931 Lignans, neolignans and related compounds 0.938 Furanoid lignans 0.881 Tetrahydrofuran lignans 0.736 7,7'-epoxylignans 0.875 7,7'-epoxylignans 0.875 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 417.228 759 12.656 731134259430975729 731117976635215222 10217 +1 C24H32O6 [M + H3N + H]+ C24H36NO6+ Shikimates and Phenylpropanoids 0.999 Lignans 0.999 Furanoid lignans 0.926 Lignans, neolignans and related compounds 0.926 Furanoid lignans 0.804 Tetrahydrofuran lignans 0.697 7,7'-epoxylignans 0.841 7,7'-epoxylignans 0.841 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Phenylpropanes; 7,7'-epoxylignans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 434.255 759 12.656 731134266750036306 731117976677158266 10218 +1 C36H40N2O6 [M + Na]+ C36H40N2NaO6+ Alkaloids 0.779 Tyrosine alkaloids 0.550 Isoquinoline alkaloids 0.284 Organic acids and derivatives 0.858 Carboxylic acids and derivatives 0.812 Amino acids, peptides, and analogues 0.507 Amino acids and derivatives 0.507 Amino acids and derivatives 0.507 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 619.279 759 12.656 731134227831089185 731117976714907006 10219 +1 C15H20O3 [M + H]+ C15H21O3+ Terpenoids 0.520 Meroterpenoids 0.223 Miscellaneous meroterpenoids 0.048 Benzenoids 0.965 Phenol ethers 0.882 Anisoles 0.858 Anisoles 0.858 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 249.149 759 12.656 731134271711897981 731117976756850050 10220 +1 C21H27NO3 [M + Na]+ C21H27NNaO3+ Alkaloids 0.542 Lysine alkaloids 0.735 Piperidine alkaloids 0.881 Organoheterocyclic compounds 0.874 Piperidines 0.765 N-acylpiperidines 0.838 N-acylpiperidines 0.838 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 364.189 759 12.658 731134330356656773 731117976798793094 10221 +1 C22H29NO3 [M + Na]+ C22H29NNaO3+ Alkaloids 0.813 Lysine alkaloids 0.870 Piperidine alkaloids 0.931 Organoheterocyclic compounds 0.997 Benzodioxoles 0.991 Benzodioxoles 0.991 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 378.205 760 12.661 731134340792085246 731117976844930442 10222 +1 C16H27NO [M + H]+ C16H28NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.997 Lipids and lipid-like molecules 0.986 Fatty Acyls 0.987 Fatty amides 0.976 N-acyl amines 0.978 N-acyl amines 0.978 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 250.217 760 12.664 731134256192973015 731117976891067790 10223 +1 C15H24O [M - H2O + H]+ C15H23+ Terpenoids 0.995 Sesquiterpenoids 0.952 Caryophyllane sesquiterpenoids 0.198 Lipids and lipid-like molecules 0.829 Prenol lipids 0.816 Sesquiterpenoids 0.604 Sesquiterpenoids 0.604 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 203.180 760 12.664 731134223083137019 731117976937205138 10224 +1 C36H40N2O6 [M + H]+ C36H41N2O6+ Alkaloids 0.996 Lysine alkaloids 0.995 Piperidine alkaloids 0.999 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 597.297 760 12.665 731134306658839096 731117976987536790 10225 +1 C34H38N4O8 [M + H]+ C34H39N4O8+ Amino acids and Peptides 0.319 Oligopeptides 0.610 Depsipeptides 0.135 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.982 Amino acids, peptides, and analogues 0.831 Amino acids and derivatives 0.819 Alpha amino acids and derivatives 0.752 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 631.278 760 12.666 731134249326897297 731117977067228570 10226 +1 C20H25NO [M + H]+ C20H26NO+ Alkaloids 0.893 Lysine alkaloids 0.939 Piperidine alkaloids 0.975 Organoheterocyclic compounds 0.988 Piperidines 0.985 N-acylpiperidines 0.984 N-acylpiperidines 0.984 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 296.201 760 12.672 731134253013690543 731117977109171614 10227 +1 C40H54O3 [M + H]+ C40H55O3+ Terpenoids 1.000 Carotenoids (C40) 0.991 Carotenoids (C40, β-β) 0.566 Lipids and lipid-like molecules 0.988 Prenol lipids 0.996 Tetraterpenoids 0.849 Carotenoids 0.828 Xanthophylls 0.845 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Carbonyl compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 583.416 760 12.675 731134397004147903 731117977205640610 10228 +1 C38H47N3O6 [M + H]+ C38H48N3O6+ Alkaloids 0.976 Lysine alkaloids 0.690 Piperidine alkaloids 0.874 Organic acids and derivatives 0.990 Carboxylic acids and derivatives 0.987 Amino acids, peptides, and analogues 0.511 Amino acids and derivatives 0.510 Amino acids and derivatives 0.510 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 642.355 761 12.676 731134463181876761 731117977260166566 10229 +1 C21H31NO3 [M + H]+ C21H32NO3+ Alkaloids 0.980 Lysine alkaloids 0.988 Piperidine alkaloids 0.998 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 346.238 761 12.677 731134225280952331 731117977306303914 10230 +1 C36H42N2O6 [M + Na]+ C36H42N2NaO6+ Alkaloids 0.950 Tyrosine alkaloids 0.412 Isoquinoline alkaloids 0.276 Organic acids and derivatives 0.846 Carboxylic acids and derivatives 0.821 Amino acids, peptides, and analogues 0.661 Amino acids and derivatives 0.661 Amino acids and derivatives 0.661 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 621.295 761 12.677 731134244868352123 731117977344052654 10231 +1 C23H38N2O3 [M + H]+ C23H39N2O3+ Alkaloids 0.330 Fatty amides 0.097 Piperidine alkaloids 0.064 Organic acids and derivatives 0.981 Carboxylic acids and derivatives 0.963 Amino acids, peptides, and analogues 0.542 Amino acids and derivatives 0.541 Amino acids and derivatives 0.541 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Amines; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 391.296 761 12.678 731134259091237094 731117977385995698 10232 +1 C20H33NO2 [M + H]+ C20H34NO2+ Fatty acids 0.869 Fatty amides 0.820 N-acyl ethanolamines (endocannabinoids) 0.740 Lipids and lipid-like molecules 0.717 Lipids and lipid-like molecules 0.717 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 320.259 761 12.680 731134247095527558 731117977427938742 10233 +1 C23H25NO3 [M + H]+ C23H26NO3+ Alkaloids 0.993 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Alkaloids and derivatives 0.506 Alkaloids and derivatives 0.506 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 364.191 761 12.681 731134323058567802 731117977465687482 10234 +1 C36H42N2O6 [M + H]+ C36H43N2O6+ Alkaloids 0.728 Tyrosine alkaloids 0.257 Isoquinoline alkaloids 0.295 Organic acids and derivatives 0.957 Carboxylic acids and derivatives 0.899 Amino acids, peptides, and analogues 0.617 Amino acids and derivatives 0.616 Amino acids and derivatives 0.616 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 599.312 761 12.682 731134340175522543 731117977507630526 10235 +1 C20H20O7 [M + H]+ C20H21O7+ Shikimates and Phenylpropanoids 0.972 Lignans 0.830 Dibenzylbutane lignans 0.280 Lignans, neolignans and related compounds 0.636 Lignans, neolignans and related compounds 0.636 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Lignans, neolignans and related compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 373.129 761 12.684 731134361423866763 731117977549573570 10236 +1 C27H29NO6 [M + Na]+ C27H29NNaO6+ Alkaloids 0.815 Tyrosine alkaloids 0.380 Chalcones 0.128 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbonyl compounds 0.978 Ketones 0.927 Alkyl-phenylketones 0.794 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Lactams; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl ketones; Aryl alkyl ketones; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Phenylketones; Alkyl-phenylketones; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 486.189 761 12.686 731134260211116290 731117977625071050 10238 +1 C27H29NO6 [M + H]+ C27H30NO6+ Alkaloids 0.398 Tyrosine alkaloids 0.102 Piperidine alkaloids 0.101 Organoheterocyclic compounds 0.976 Benzodioxoles 0.932 Benzodioxoles 0.932 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 464.207 761 12.686 731134295661373963 731117977587322310 10237 +1 C23H30O3 [M + H]+ C23H31O3+ Terpenoids 0.671 Meroterpenoids 0.415 Catechols with side chains 0.127 Lipids and lipid-like molecules 0.818 Prenol lipids 0.915 Monoterpenoids 0.538 Aromatic monoterpenoids 0.563 Aromatic monoterpenoids 0.563 Organic compounds; Lipids and lipid-like molecules; Aromatic monoterpenoids; Phenols; Benzoic acids and derivatives; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Monocarboxylic acids and derivatives; Monoterpenoids; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 355.227 761 12.687 731134479267032709 731117977662819790 10239 +1 C24H31NO7 [M + H]+ C24H32NO7+ Alkaloids 0.890 Tyrosine alkaloids 0.783 Isoquinoline alkaloids 0.084 Benzenoids 0.955 Phenol ethers 0.761 Anisoles 0.746 Anisoles 0.746 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 446.218 761 12.687 731134266309634354 731117977704762834 10240 +1 C23H32O5 [M + Na]+ C23H32NaO5+ Polyketides 0.469 Aromatic polyketides 0.170 Depsides and depsidones 0.021 Benzenoids 0.719 Benzene and substituted derivatives 0.484 Benzoyl derivatives 0.574 Benzoyl derivatives 0.574 Organic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 411.215 762 12.692 731134287356651997 731117977742511574 10241 +1 C22H24O7 [M + H]+ C22H25O7+ Shikimates and Phenylpropanoids 0.965 Lignans 0.983 Furanoid lignans 0.258 Lignans, neolignans and related compounds 0.502 Lignans, neolignans and related compounds 0.502 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Carbonyl compounds; Phenol ethers; Benzenoids; Cyclic ketones; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 401.160 762 12.693 731134315055835729 731117977784454618 10242 +1 C32H38N2O4 [M + H]+ C32H39N2O4+ Alkaloids 0.192 Flavonoids 0.063 Piperidine alkaloids 0.027 Organic acids and derivatives 0.966 Carboxylic acids and derivatives 0.933 Amino acids, peptides, and analogues 0.692 Amino acids and derivatives 0.690 Amino acids and derivatives 0.690 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Benzopyrans; Alkyl aryl ethers; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; 1-benzopyrans; N-alkylpyrrolidines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 515.291 762 12.697 731134506722947044 731117977826397662 10243 +1 C34H40N2O6 [M + H]+ C34H41N2O6+ Alkaloids 0.997 Lysine alkaloids 0.996 Piperidine alkaloids 0.999 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 573.297 762 12.699 731134528122286198 731117977864146402 10244 +1 C34H40N2O6 [M + Na]+ C34H40N2NaO6+ Alkaloids 0.995 Tyrosine alkaloids 0.992 Isoquinoline alkaloids 0.890 Organoheterocyclic compounds 0.975 Tetrahydroisoquinolines 0.787 Tetrahydroisoquinolines 0.787 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tertiary amines; Tetrahydroisoquinolines; Aralkylamines; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 595.279 762 12.699 731134538545131671 731117977901895142 10245 +1 C17H25NO [M + H]+ C17H26NO+ Alkaloids 0.667 Lysine alkaloids 0.764 Piperidine alkaloids 0.844 Phenylpropanoids and polyketides 0.248 Cinnamic acids and derivatives 0.514 Cinnamic acids and derivatives 0.514 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 260.201 762 12.701 731134539866337442 731117977939643882 10246 +1 C34H42N2O4 [M + Na]+ C34H42N2NaO4+ Alkaloids 0.508 Linear polyketides 0.278 Open-chain polyketides 0.187 Organic nitrogen compounds 1.000 Organonitrogen compounds 1.000 Amines 0.546 Aralkylamines 0.508 Aralkylamines 0.508 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Aralkylamines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 565.304 762 12.705 731134268838799725 731117978019335666 10248 +1 C16H25NO [M + H]+ C16H26NO+ Alkaloids 0.676 Ornithine alkaloids 0.352 Piperidine alkaloids 0.125 Benzenoids 0.896 Phenols 0.713 1-hydroxy-2-unsubstituted benzenoids 0.709 1-hydroxy-2-unsubstituted benzenoids 0.709 Organic compounds; Organoheterocyclic compounds; Phenols; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 248.201 762 12.705 731134269824461176 731117978161942014 10251 +1 C50H67N3O5 [M + H]+ C50H68N3O5+ Amino acids and Peptides 0.352 Macrolides 0.043 Isoquinoline alkaloids 0.026 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.817 Alkyl aryl ethers 0.563 Alkyl aryl ethers 0.563 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 790.516 763 12.709 731134281123916220 731117978250022406 10253 +1 C38H55N3O4 [M + H]+ C38H56N3O4+ Alkaloids 0.468 Pseudoalkaloids (transamidation) 0.401 Steroidal alkaloids 0.199 Organic acids and derivatives 0.781 Carboxylic acids and derivatives 0.769 Amino acids, peptides, and analogues 0.583 Amino acids and derivatives 0.577 Amino acids and derivatives 0.577 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Ketones; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Secondary alcohols; Carbonyl compounds; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 618.429 763 12.712 731134376905042914 731117978291965450 10254 +1 C32H41N5O5 [M + Na]+ C32H41N5NaO5+ Alkaloids 0.976 Lysine alkaloids 0.885 Piperidine alkaloids 0.905 Organic acids and derivatives 0.991 Carboxylic acids and derivatives 0.984 Amino acids, peptides, and analogues 0.816 Amino acids and derivatives 0.814 Amino acids and derivatives 0.814 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 598.300 763 12.715 731134334689372839 731117978333908494 10255 +1 C33H41NO5 [M + H]+ C33H42NO5+ Amino acids and Peptides 0.424 Phenylpropanoids (C6-C3) 0.218 Cinnamic acid amides 0.642 Phenylpropanoids and polyketides 0.766 Cinnamic acids and derivatives 0.730 Hydroxycinnamic acids and derivatives 0.582 Hydroxycinnamic acids and derivatives 0.582 Organic compounds; Styrenes; Alkyl aryl ethers; Phenols; Catechols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Benzenediols; Hydroxycinnamic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid amides; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 532.306 763 12.716 731134341333150470 731117978371657234 10256 +1 C18H17NO5 [M + H]+ C18H18NO5+ Alkaloids 0.638 Tyrosine alkaloids 0.330 Cinnamic acid amides 0.483 Organoheterocyclic compounds 0.665 Benzodioxoles 0.701 Benzodioxoles 0.701 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 328.118 763 12.716 731134316142160488 731117978413600278 10257 +1 C33H59N3O3 [M + K]+ C33H59KN3O3+ Alkaloids 0.533 Pseudoalkaloids (transamidation) 0.377 Open-chain polyketides 0.355 Lipids and lipid-like molecules 0.743 Steroids and steroid derivatives 0.523 Steroids and steroid derivatives 0.523 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 584.419 763 12.717 731134330809641616 731117978451349018 10258 +1 C17H27NO [M + H]+ C17H28NO+ Terpenoids 0.572 Fatty amides 0.404 N-acyl amines 0.138 Lipids and lipid-like molecules 0.788 Prenol lipids 0.658 Prenol lipids 0.658 Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Acetamides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 262.217 763 12.718 731134261964335392 731117978489097758 10259 +1 C18H29NO2 [M + H]+ C18H30NO2+ Alkaloids 0.528 Linear polyketides 0.070 Piperidine alkaloids 0.055 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbonyl compounds 0.912 Ketones 0.810 Aryl alkyl ketones 0.508 Organic compounds; Organoheterocyclic compounds; Ketones; Pyrrolidines; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-alkylpyrrolidines; Aryl ketones; Aryl alkyl ketones; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 292.228 763 12.720 731134379086081035 731117978531040802 10260 +1 C26H37NO3 [M + H]+ C26H38NO3+ Alkaloids 0.598 Lysine alkaloids 0.590 Piperidine alkaloids 0.712 Organoheterocyclic compounds 1.000 Benzodioxoles 0.995 Benzodioxoles 0.995 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 412.285 763 12.724 731134276073974152 731117978568789542 10261 +1 C26H35NO4 [M + H]+ C26H36NO4+ Alkaloids 0.273 Lysine alkaloids 0.302 Piperidine alkaloids 0.602 Lipids and lipid-like molecules 0.726 Fatty Acyls 0.722 Fatty amides 0.716 N-acyl amines 0.645 N-acyl amines 0.645 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 426.265 763 12.724 731134286169663943 731117978606538282 10262 +1 C14H14O3 [M + H]+ C14H15O3+ Shikimates and Phenylpropanoids 0.847 Styrylpyrones 0.481 Kavalactones and derivatives 0.482 Organoheterocyclic compounds 0.887 Benzodioxoles 0.673 Benzodioxoles 0.673 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 231.102 763 12.724 731134383565597734 731117978652675630 10263 +1 C22H22O6 [M + H]+ C22H23O6+ Polyketides 0.940 Aromatic polyketides 0.747 Depsides and depsidones 0.835 Phenylpropanoids and polyketides 0.508 Depsides and depsidones 0.610 Depsides and depsidones 0.610 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Benzoic acids and derivatives; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Cresols; Meta cresols; Benzoic acid esters; Depsides and depsidones; Carbonyl compounds; Benzene and substituted derivatives; Phenol esters; Phenol ethers; Methoxybenzoic acids and derivatives; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; o-Hydroxybenzoic acid esters; Phenoxy compounds; Chemical entities 383.150 763 12.725 731134338179033778 731117978698812978 10264 +1 C18H27NO [M + H]+ C18H28NO+ Alkaloids 0.275 Phenylpropanoids (C6-C3) 0.091 Cinnamic acid amides 0.074 Organoheterocyclic compounds 0.919 Pyrrolidines 0.878 N-acylpyrrolidines 0.902 N-acylpyrrolidines 0.902 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 274.217 764 12.727 731134280536713653 731117978740756022 10265 +3 C34H29N11O6 [M + H]+ C34H30N11O6+ Amino acids and Peptides 0.734 Oligopeptides 0.382 Cyclamides 0.042 Organic acids and derivatives 0.974 Carboxylic acids and derivatives 0.896 Amino acids, peptides, and analogues 0.774 Amino acids and derivatives 0.767 Amino acids and derivatives 0.767 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Dialkyl ethers; Diazines; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 688.239 764 12.730 731134372027067311 731117978828836414 10267 +1 C20H35NO2 [M + H]+ C20H36NO2+ Fatty acids 0.982 Fatty amides 0.555 Sphingoid bases 0.423 Organic oxygen compounds 1.000 Organooxygen compounds 0.997 Alcohols and polyols 0.690 Alcohols and polyols 0.690 Organic compounds; Alcohols and polyols; Organonitrogen compounds; Organooxygen compounds; Amines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 322.275 764 12.733 731134339705760483 731117978866585154 10268 +1 C29H42N2O4 [M + H]+ C29H43N2O4+ Alkaloids 0.960 Lysine alkaloids 0.938 Piperidine alkaloids 0.990 Organoheterocyclic compounds 1.000 Benzodioxoles 0.773 Benzodioxoles 0.773 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 483.323 764 12.738 731134387575352408 731117979034357318 10269 +1 C23H37NO2 [M + H]+ C23H38NO2+ Fatty acids 0.970 Fatty amides 0.835 N-acyl amines 0.532 Lipids and lipid-like molecules 0.778 Fatty Acyls 0.683 Fatty amides 0.582 N-acyl amines 0.577 N-acyl amines 0.577 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 360.290 764 12.738 731134342734048022 731117979072106058 10270 +1 C34H42N2O4 [M + H]+ C34H43N2O4+ Amino acids and Peptides 0.223 Ornithine alkaloids 0.054 Flavanones 0.020 Benzenoids 0.997 Phenol ethers 0.572 Phenol ethers 0.572 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 543.323 764 12.740 731134627443405722 731117979122437710 10271 +1 C15H22O [M + H]+ C15H23O+ Terpenoids 0.997 Sesquiterpenoids 0.990 Eudesmane sesquiterpenoids 0.583 Lipids and lipid-like molecules 0.814 Prenol lipids 0.796 Sesquiterpenoids 0.833 Sesquiterpenoids 0.833 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Carbonyl compounds; Cyclic ketones; Organic oxides; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 219.175 765 12.742 731134316456733299 731117979160186450 10272 +1 C22H39NO2 [M + H]+ C22H40NO2+ Fatty acids 1.000 Fatty amides 1.000 N-acyl ethanolamines (endocannabinoids) 0.999 Lipids and lipid-like molecules 0.989 Fatty Acyls 0.992 Fatty amides 0.987 N-acyl amines 0.981 N-acyl amines 0.981 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acylethanolamines; Secondary carboxylic acid amides; Carbonyl compounds; 1,2-aminoalcohols; Amines; Alkanolamines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 350.306 765 12.744 731134342868265767 731117979202129494 10273 +1 C40H49N3O6 [M + H]+ C40H50N3O6+ Alkaloids 0.993 Lysine alkaloids 0.931 Piperidine alkaloids 0.969 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.997 Amino acids, peptides, and analogues 0.686 Amino acids and derivatives 0.686 Amino acids and derivatives 0.686 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 668.370 765 12.745 731134375277652951 731117979248266842 10274 +1 C21H29NO3 [M + H]+ C21H30NO3+ Alkaloids 0.998 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 344.223 765 12.745 731134341844855569 731117979286015582 10275 +1 C30H38N2O6 [M + H]+ C30H39N2O6+ Alkaloids 0.901 Lysine alkaloids 0.434 Piperidine alkaloids 0.823 Organoheterocyclic compounds 0.998 Benzodioxoles 0.694 Benzodioxoles 0.694 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 523.281 765 12.751 731134367757265814 731117979365707366 10277 +2 C29H27N5O2 [M + Na]+ C29H27N5NaO2+ Alkaloids 0.869 Tryptophan alkaloids 0.637 Carboline alkaloids 0.310 Organoheterocyclic compounds 0.996 Indoles and derivatives 0.595 Indoles 0.592 Indoles 0.592 Organic compounds; Organoheterocyclic compounds; Pyrroles; Alkyl aryl ethers; Anisoles; Indoles and derivatives; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Indoles; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 500.205 765 12.751 731134373629291460 731117979323764322 10276 +1 C28H31NO6 [M + H]+ C28H32NO6+ Alkaloids 0.743 Lysine alkaloids 0.866 Piperidine alkaloids 0.987 Organoheterocyclic compounds 1.000 Benzodioxoles 0.990 Benzodioxoles 0.990 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 478.223 765 12.752 731134334630652572 731117979407650410 10278 +1 C23H43NO3 [M + H]+ C23H44NO3+ Fatty acids 0.998 Fatty amides 0.870 N-acyl amines 0.470 Lipids and lipid-like molecules 0.924 Fatty Acyls 0.908 Fatty amides 0.862 N-acyl amines 0.893 N-acyl amines 0.893 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 382.332 765 12.753 731134287847385567 731117979487342190 10279 +1 C25H37NO6 [M + H]+ C25H38NO6+ Alkaloids 0.628 Tyrosine alkaloids 0.432 Phenylethylamines 0.216 Benzenoids 0.999 Benzene and substituted derivatives 0.995 Phenylpropanes 0.818 Phenylpropanes 0.818 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Phenylpropanes; Aralkylamines; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 448.270 765 12.753 731134289302809066 731117979525090930 10281 +1 C40H54O3 [M + H]+ C40H55O3+ Terpenoids 1.000 Carotenoids (C40) 0.993 Carotenoids (C40, β-β) 0.662 Lipids and lipid-like molecules 0.991 Prenol lipids 0.997 Tetraterpenoids 0.868 Carotenoids 0.839 Xanthophylls 0.854 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 583.416 765 12.753 731134312694442563 731117979575422582 10282 +1 C23H30O6 [M + Na]+ C23H30NaO6+ Shikimates and Phenylpropanoids 0.981 Lignans 0.973 Neolignans 0.939 Lignans, neolignans and related compounds 0.644 Lignans, neolignans and related compounds 0.644 Organic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Secondary alcohols; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Phenylpropanes; Aromatic alcohols; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 425.194 765 12.755 731134339596708566 731117979650920062 10284 +1 C35H45NO9 [M + Na]+ C35H45NNaO9+ Alkaloids 0.489 Tyrosine alkaloids 0.794 Isoquinoline alkaloids 0.271 Benzenoids 0.723 Benzenoids 0.723 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 646.297 765 12.755 731134399797554416 731117979701251714 10285 +1 C15H26O [M - H2O + H]+ C15H25+ Terpenoids 0.991 Sesquiterpenoids 0.947 Farnesane sesquiterpenoids 0.204 Lipids and lipid-like molecules 0.844 Prenol lipids 0.829 Sesquiterpenoids 0.697 Sesquiterpenoids 0.697 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Tertiary alcohols; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 205.195 765 12.756 731134313000626766 731117979801915018 10287 +1 C12H16O3 [M + H]+ C12H17O3+ Shikimates and Phenylpropanoids 0.883 Phenylpropanoids (C6-C3) 0.991 Cinnamic acids and derivatives 0.925 Benzenoids 1.000 Phenol ethers 0.998 Anisoles 0.996 Anisoles 0.996 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 209.118 765 12.756 731134344902503230 731117979739000454 10286 +1 C38H42N2O6 [M + Na]+ C38H42N2NaO6+ Alkaloids 0.860 Tyrosine alkaloids 0.336 Isoquinoline alkaloids 0.271 Organic acids and derivatives 0.918 Carboxylic acids and derivatives 0.897 Amino acids, peptides, and analogues 0.622 Amino acids and derivatives 0.622 Amino acids and derivatives 0.622 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 645.294 765 12.756 731134315173276252 731117979843858062 10288 +1 C40H54O4 [M + H]+ C40H55O4+ Terpenoids 1.000 Carotenoids (C40) 0.984 Carotenoids (C40, β-β) 0.535 Lipids and lipid-like molecules 0.977 Prenol lipids 0.990 Tetraterpenoids 0.842 Carotenoids 0.811 Xanthophylls 0.831 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 599.411 765 12.758 731134396727323828 731117979910966930 10289 +1 C23H30O6 [M + H]+ C23H31O6+ Shikimates and Phenylpropanoids 0.997 Lignans 0.996 Furanoid lignans 0.845 Lignans, neolignans and related compounds 0.503 Lignans, neolignans and related compounds 0.503 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Phenylpropanes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 403.212 765 12.758 731134339403770568 731117979952909974 10290 +1 C17H29NO [M + H]+ C17H30NO+ Fatty acids 0.991 Fatty amides 0.956 N-acyl amines 0.769 Lipids and lipid-like molecules 0.932 Fatty Acyls 0.873 Fatty amides 0.827 N-acyl amines 0.784 N-acyl amines 0.784 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 264.232 766 12.759 731134340016138986 731117980011630234 10291 +1 C34H58N2O2 [M + H]+ C34H59N2O2+ Fatty acids 0.767 Fatty amides 0.237 Steroidal alkaloids 0.130 Lipids and lipid-like molecules 0.933 Lipids and lipid-like molecules 0.933 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 527.458 766 12.759 731134372924648381 731117980053573278 10292 +1 C22H27NO3 [M + H]+ C22H28NO3+ Alkaloids 0.373 Lysine alkaloids 0.496 Piperidine alkaloids 0.741 Lipids and lipid-like molecules 0.472 Fatty Acyls 0.460 Fatty amides 0.501 N-acyl amines 0.512 N-acyl amines 0.512 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 354.207 766 12.759 731134395754245277 731117980137459362 10293 +1 C33H53N5O5 [M + H]+ C33H54N5O5+ Amino acids and Peptides 0.497 Oligopeptides 0.606 Cyclic peptides 0.239 Organic acids and derivatives 0.974 Carboxylic acids and derivatives 0.937 Amino acids, peptides, and analogues 0.855 Amino acids and derivatives 0.842 Alpha amino acids and derivatives 0.656 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 600.414 766 12.763 731134458228403709 731117980183596710 10295 +1 C38H42N2O6 [M + H]+ C38H43N2O6+ Alkaloids 0.996 Lysine alkaloids 0.988 Piperidine alkaloids 0.996 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 623.312 766 12.766 731134471633399355 731117980225539754 10296 +1 C36H42N2O6 [M + H]+ C36H43N2O6+ Shikimates and Phenylpropanoids 0.390 Coumarins 0.102 Isoquinoline alkaloids 0.208 Organoheterocyclic compounds 0.995 Benzopyrans 0.516 1-benzopyrans 0.529 1-benzopyrans 0.529 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Amines; 1-benzopyrans; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 599.312 766 12.767 731134338661378749 731117980267482798 10297 +1 C34H38N2O6 [M + H]+ C34H39N2O6+ Alkaloids 0.992 Lysine alkaloids 0.970 Piperidine alkaloids 0.994 Organoheterocyclic compounds 1.000 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 571.281 766 12.769 731134399210351841 731117980368146098 10298 +1 C35H36N4O8 [M + H]+ C35H37N4O8+ Alkaloids 0.955 Tryptophan alkaloids 0.157 Pyrroloquinoline alkaloids 0.013 Organoheterocyclic compounds 0.998 Tetrapyrroles and derivatives 0.999 Tetrapyrroles and derivatives 0.999 Organic compounds; Organoheterocyclic compounds; Pyrroles; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Tetrapyrroles and derivatives; Carbonyl compounds; Substituted pyrroles; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 641.262 766 12.770 731134597227639416 731117980405894838 10300 +1 C15H24O [M - H2O + H]+ C15H23+ Terpenoids 0.996 Sesquiterpenoids 0.956 Caryophyllane sesquiterpenoids 0.164 Lipids and lipid-like molecules 0.870 Prenol lipids 0.880 Sesquiterpenoids 0.657 Sesquiterpenoids 0.657 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 203.180 766 12.771 731134339437325010 731117980464615098 10301 +2 C21H26FN3O5 [M + K]+ C21H26FKN3O5+ Alkaloids 0.353 Ornithine alkaloids 0.248 Menthane monoterpenoids 0.081 Organic acids and derivatives 0.855 Carboxylic acids and derivatives 0.830 Amino acids, peptides, and analogues 0.550 Amino acids and derivatives 0.550 Amino acids and derivatives 0.550 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Aryl fluorides; Carboxylic acid derivatives; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 458.147 766 12.774 731134384828083261 731117980548501186 10303 +1 C18H18O3 [M + H]+ C18H19O3+ Shikimates and Phenylpropanoids 0.845 Lignans 0.125 Kavalactones and derivatives 0.043 Organoheterocyclic compounds 0.971 Benzodioxoles 0.991 Benzodioxoles 0.991 Organic compounds; Organoheterocyclic compounds; Ketones; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 283.133 766 12.774 731137322313108860 731117980510752446 10302 +1 C41H61NO9 [M + Na]+ C41H61NNaO9+ Polyketides 0.691 Macrolides 0.772 Open-chain polyketides 0.619 Lipids and lipid-like molecules 0.602 Lipids and lipid-like molecules 0.602 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Dialkyl ethers; Carboxylic acid esters; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 734.422 766 12.774 731134344860560179 731117980586249926 10304 +1 C19H32N2O3 [M + Na]+ C19H32N2NaO3+ Fatty acids 0.523 Fatty amides 0.647 N-acyl amines 0.309 Lipids and lipid-like molecules 0.880 Fatty Acyls 0.872 Fatty amides 0.884 N-acyl amines 0.856 N-acyl amines 0.856 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 359.231 767 12.776 731134637006418955 731117980628192970 10305 +1 C17H18O2 [M + H]+ C17H19O2+ Shikimates and Phenylpropanoids 0.760 Styrylpyrones 0.419 Kavalactones and derivatives 0.420 Organoheterocyclic compounds 0.957 Benzodioxoles 0.974 Benzodioxoles 0.974 Organic compounds; Organoheterocyclic compounds; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 255.138 767 12.777 731134349663038303 731117980745633494 10308 +1 C41H61NO9 [M + H]+ C41H62NO9+ Alkaloids 0.604 Linear polyketides 0.453 Piperidine alkaloids 0.425 Organoheterocyclic compounds 0.985 Benzodioxoles 0.946 Benzodioxoles 0.946 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 712.440 767 12.777 731134354801060715 731117980707884754 10307 +1 C15H23NO [M + H]+ C15H24NO+ Fatty acids 0.899 Fatty amides 0.899 N-acyl amines 0.565 Lipids and lipid-like molecules 0.612 Lipids and lipid-like molecules 0.612 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 234.186 767 12.777 731134385453034568 731117980829519578 10309 +1 C22H29NO3 [M + H]+ C22H30NO3+ Alkaloids 0.546 Lysine alkaloids 0.150 Piperidine alkaloids 0.444 Lipids and lipid-like molecules 0.609 Fatty Acyls 0.678 Fatty amides 0.674 N-acyl amines 0.594 N-acyl amines 0.594 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 356.223 767 12.778 731134601744904836 731117980951154402 10311 +1 C14H14O2 [M + H]+ C14H15O2+ Shikimates and Phenylpropanoids 0.911 Styrylpyrones 0.397 Kavalactones and derivatives 0.398 Organoheterocyclic compounds 0.971 Benzodioxoles 0.946 Benzodioxoles 0.946 Organic compounds; Organoheterocyclic compounds; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 215.107 767 12.779 731134387755707491 731117981001486054 10312 +1 C24H36N2O3 [M + H]+ C24H37N2O3+ Alkaloids 0.359 Lysine alkaloids 0.161 Piperidine alkaloids 0.415 Lipids and lipid-like molecules 0.764 Fatty Acyls 0.785 Fatty amides 0.808 N-acyl amines 0.773 N-acyl amines 0.773 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 401.281 767 12.782 731134378423380991 731117981097955054 10314 +1 C22H35NO [M + H]+ C22H36NO+ Fatty acids 0.996 Fatty amides 0.987 N-acyl amines 0.973 Lipids and lipid-like molecules 0.679 Fatty Acyls 0.646 Fatty amides 0.677 N-acyl amines 0.777 N-acyl amines 0.777 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 330.280 767 12.782 731134360203324290 731117981135703794 10315 +1 C23H27NO3 [M + H]+ C23H28NO3+ Alkaloids 0.998 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 366.207 767 12.782 731134396207230120 731117981215395578 10317 +1 C22H29NO3 [M + Na]+ C22H29NNaO3+ Alkaloids 0.249 Lysine alkaloids 0.634 Piperidine alkaloids 0.795 Lipids and lipid-like molecules 0.811 Fatty Acyls 0.813 Fatty amides 0.801 N-acyl amines 0.767 N-acyl amines 0.767 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 378.205 767 12.783 731134379945913371 731117981261532926 10318 +1 C38H40N2O6 [M + H]+ C38H41N2O6+ Alkaloids 0.695 Tyrosine alkaloids 0.330 Isoquinoline alkaloids 0.181 Organic acids and derivatives 0.929 Carboxylic acids and derivatives 0.864 Amino acids, peptides, and analogues 0.623 Amino acids and derivatives 0.624 Amino acids and derivatives 0.624 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Benzopyrans; Alkyl aryl ethers; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; 1-benzopyrans; N-alkylpyrrolidines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 621.295 767 12.784 731135189123629646 731117981299281666 10319 +1 C17H21NO2 [M + H]+ C17H22NO2+ Amino acids and Peptides 0.518 Phenylpropanoids (C6-C3) 0.648 Cinnamic acid amides 0.783 Benzenoids 0.845 Benzene and substituted derivatives 0.558 Benzene and substituted derivatives 0.558 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 272.165 767 12.789 731134417816284441 731117981383167754 10321 +1 C10H23N2O2 [M + H]+ C10H24N2O2+ Fatty acids 0.556 Fatty Acids and Conjugates 0.221 Aminoacids 0.068 Organic oxygen compounds 0.999 Organooxygen compounds 0.883 Carbonyl compounds 0.815 Carbonyl compounds 0.815 Organic compounds; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 204.183 767 12.789 731134418005028133 731117981420916494 10322 +1 C27H31NO6 [M + H]+ C27H32NO6+ Shikimates and Phenylpropanoids 0.628 Coumarins 0.144 Piperidine alkaloids 0.153 Organoheterocyclic compounds 0.996 Benzodioxoles 0.986 Benzodioxoles 0.986 Organic compounds; Organoheterocyclic compounds; Ketones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Aryl ketones; Aryl alkyl ketones; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 466.223 767 12.791 731134454440947141 731117981458665234 10323 +1 C16H27NO [M + H]+ C16H28NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.997 Lipids and lipid-like molecules 0.987 Fatty Acyls 0.987 Fatty amides 0.977 N-acyl amines 0.979 N-acyl amines 0.979 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 250.217 768 12.797 731134455355305425 731117981500608278 10324 +1 C33H65N5O8 [M + H]+ C33H66N5O8+ Amino acids and Peptides 0.970 Oligopeptides 0.985 Cyclic peptides 0.786 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.996 Amino acids, peptides, and analogues 0.948 Peptides 0.684 Oligopeptides 0.578 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Macrolactams; Alcohols and polyols; Lactams; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Oligopeptides; Chemical entities 660.490 768 12.802 731134458828189193 731117981538357018 10325 +1 C22H37NO [M + H]+ C22H38NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.999 Lipids and lipid-like molecules 0.984 Fatty Acyls 0.984 Fatty amides 0.978 N-acyl amines 0.983 N-acyl amines 0.983 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 332.295 768 12.803 731134388414213232 731117981580300062 10326 +1 C38H40N2O6 [M + Na]+ C38H40N2NaO6+ Alkaloids 0.993 Tyrosine alkaloids 0.996 Isoquinoline alkaloids 0.948 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Ethers 0.932 Diarylethers 0.785 Diarylethers 0.785 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Diarylethers; Tetrahydroisoquinolines; Aralkylamines; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 643.279 769 12.809 731134467472649765 731117981664186146 10327 +1 C17H25NO [M + H]+ C17H26NO+ Alkaloids 0.970 Lysine alkaloids 0.955 Piperidine alkaloids 0.914 Benzenoids 0.983 Phenols 0.922 1-hydroxy-2-unsubstituted benzenoids 0.906 1-hydroxy-2-unsubstituted benzenoids 0.906 Organic compounds; Organoheterocyclic compounds; Phenols; Piperidines; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 260.201 769 12.816 731134456693288438 731117981706129190 10329 +1 C40H54O4 [M + H]+ C40H55O4+ Terpenoids 1.000 Carotenoids (C40) 0.989 Carotenoids (C40, β-β) 0.572 Lipids and lipid-like molecules 0.986 Prenol lipids 0.995 Tetraterpenoids 0.808 Carotenoids 0.801 Xanthophylls 0.806 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 599.410 769 12.818 731134428360764734 731117981756460842 10330 +1 C23H30O4 [M + H]+ C23H31O4+ Terpenoids 0.959 Diterpenoids 0.286 Cannabinoids 0.147 Benzenoids 0.958 Benzene and substituted derivatives 0.874 Benzoic acids and derivatives 0.868 Hydroxybenzoic acid derivatives 0.626 Hydroxybenzoic acid derivatives 0.626 Organic compounds; Lipids and lipid-like molecules; Phenols; Benzoic acids and derivatives; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Monocarboxylic acids and derivatives; Hydroxybenzoic acid derivatives; Benzene and substituted derivatives; Benzenoids; Benzoic acids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 371.222 769 12.819 731134481473236643 731117981798403886 10331 +1 C28H47NO3 [M + H]+ C28H48NO3+ Fatty acids 0.987 Spingolipids 0.754 Ceramides 0.100 Lipids and lipid-like molecules 0.876 Fatty Acyls 0.813 Fatty amides 0.601 N-acyl amines 0.697 N-acyl amines 0.697 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Benzenediols; Secondary alcohols; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 446.363 769 12.819 731134481682951854 731117981836152626 10332 +1 C21H24O4 [M + H]+ C21H25O4+ Shikimates and Phenylpropanoids 1.000 Lignans 0.985 Furanoid lignans 0.650 Lignans, neolignans and related compounds 0.907 Lignans, neolignans and related compounds 0.907 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 2-arylbenzofuran flavonoids; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 341.175 770 12.828 731134403224300792 731117981878095670 10333 +1 C31H29NO6 [M + H]+ C31H30NO6+ Alkaloids 0.987 Lysine alkaloids 0.988 Piperidine alkaloids 0.999 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 512.207 770 12.829 731134421133978930 731117981915844410 10334 +1 C31H61N5O7 [M + H]+ C31H62N5O7+ Amino acids and Peptides 0.965 Oligopeptides 0.982 Cyclic peptides 0.828 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.995 Amino acids, peptides, and analogues 0.929 Peptides 0.648 Oligopeptides 0.537 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Macrolactams; Alcohols and polyols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Oligopeptides; Chemical entities 616.464 770 12.832 731134638075966486 731117981953593150 10335 +3 C33H43N3O6 [M + Na]+ C33H43N3NaO6+ Alkaloids 0.400 Oligopeptides 0.538 Depsipeptides 0.202 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.997 Amino acids, peptides, and analogues 0.929 Amino acids and derivatives 0.924 Alpha amino acids and derivatives 0.917 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 600.306 770 12.832 731134415656217872 731117981991341890 10336 +1 C36H44N2O4 [M + H]+ C36H45N2O4+ Alkaloids 0.812 Ornithine alkaloids 0.182 Isoquinoline alkaloids 0.091 Organic acids and derivatives 0.741 Carboxylic acids and derivatives 0.766 Amino acids, peptides, and analogues 0.579 Amino acids and derivatives 0.576 Amino acids and derivatives 0.576 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Phenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 569.338 770 12.833 731134437500153211 731117982029090630 10337 +1 C21H24O7 [M - H2O + H]+ C21H23O6+ Shikimates and Phenylpropanoids 0.989 Lignans 0.997 Furanoid lignans 0.575 Lignans, neolignans and related compounds 0.818 Lignans, neolignans and related compounds 0.818 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Acetals; Phenol ethers; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 371.150 770 12.837 731134440666852750 731117982108782414 10339 +1 C21H22O6 [M - H2O + H]+ C21H21O5+ Shikimates and Phenylpropanoids 0.995 Lignans 0.993 Furanoid lignans 0.868 Lignans, neolignans and related compounds 0.714 Lignans, neolignans and related compounds 0.714 Organic compounds; Organoheterocyclic compounds; Ketones; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 353.139 770 12.837 731134445565799838 731117982066839370 10338 +1 C33H43NO9 [M + Na]+ C33H43NNaO9+ Alkaloids 0.427 Tyrosine alkaloids 0.962 Isoquinoline alkaloids 0.332 Benzenoids 0.811 Benzenoids 0.811 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 620.282 770 12.840 731134470723235377 731117982146531154 10340 +1 C17H27NO [M + H]+ C17H28NO+ Alkaloids 0.338 Lysine alkaloids 0.693 Piperidine alkaloids 0.723 Organoheterocyclic compounds 0.826 Piperidines 0.737 N-acylpiperidines 0.749 N-acylpiperidines 0.749 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 262.217 771 12.842 731134639585915933 731117982192668502 10341 +1 C15H27NO [M + H]+ C15H28NO+ Fatty acids 0.998 Fatty amides 0.995 N-acyl amines 0.994 Lipids and lipid-like molecules 0.930 Fatty Acyls 0.931 Fatty amides 0.907 N-acyl amines 0.929 N-acyl amines 0.929 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 238.217 771 12.842 731134389118856319 731117982230417242 10342 +1 C36H40N2O6 [M + H]+ C36H41N2O6+ Alkaloids 0.987 Lysine alkaloids 0.964 Piperidine alkaloids 0.993 Organoheterocyclic compounds 1.000 Benzodioxoles 0.992 Benzodioxoles 0.992 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 597.297 771 12.843 731134392650460289 731117982280748894 10343 +1 C34H42N2O4 [M + Na]+ C34H42N2NaO4+ Alkaloids 0.802 Linear polyketides 0.164 Open-chain polyketides 0.096 Organic acids and derivatives 0.910 Carboxylic acids and derivatives 0.916 Amino acids, peptides, and analogues 0.612 Amino acids and derivatives 0.611 Amino acids and derivatives 0.611 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 565.305 771 12.843 731134406240005379 731117982322691938 10344 +1 C23H29NO3 [M + H]+ C23H30NO3+ Alkaloids 0.996 Lysine alkaloids 0.998 Piperidine alkaloids 0.999 Alkaloids and derivatives 0.565 Alkaloids and derivatives 0.565 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 368.223 771 12.844 731134472782638662 731117982364634982 10345 +1 C34H42N2O4 [M + H]+ C34H43N2O4+ Alkaloids 0.393 Ornithine alkaloids 0.038 Isoquinoline alkaloids 0.025 Organic acids and derivatives 0.971 Carboxylic acids and derivatives 0.951 Amino acids, peptides, and analogues 0.536 Amino acids and derivatives 0.537 Amino acids and derivatives 0.537 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 543.323 771 12.844 731134615107957516 731117982448521070 10347 +1 C39H47N3O6 [M + H]+ C39H48N3O6+ Alkaloids 0.957 Lysine alkaloids 0.241 Piperidine alkaloids 0.399 Organic acids and derivatives 0.992 Carboxylic acids and derivatives 0.979 Amino acids, peptides, and analogues 0.738 Amino acids and derivatives 0.737 Amino acids and derivatives 0.737 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 654.354 771 12.844 731134662868497591 731117982406578026 10346 +1 C36H40N2O6 [M + Na]+ C36H40N2NaO6+ Alkaloids 0.997 Tyrosine alkaloids 0.994 Isoquinoline alkaloids 0.808 Alkaloids and derivatives 0.488 Morphinans 0.500 Morphinans 0.500 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Phenanthrenes and derivatives; Tetralins; Morphinans; Alkyl aryl ethers; Phenols; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Coumarans; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 619.279 771 12.844 731134394835692684 731117982494658418 10348 +1 C24H35NO4 [M + H]+ C24H36NO4+ Alkaloids 0.823 Lysine alkaloids 0.782 Piperidine alkaloids 0.697 Lipids and lipid-like molecules 0.561 Fatty Acyls 0.534 Fatty amides 0.550 N-acyl amines 0.526 N-acyl amines 0.526 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; N-alkylpyrrolidines; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 402.265 771 12.844 731134397008342218 731117982532407158 10349 +1 C22H29NO3 [M + H]+ C22H30NO3+ Alkaloids 0.860 Lysine alkaloids 0.945 Piperidine alkaloids 0.967 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 356.223 771 12.844 731134474405834327 731117982578544506 10350 +1 C24H35NO4 [M + Na]+ C24H35NNaO4+ Alkaloids 0.787 Tyrosine alkaloids 0.610 Isoquinoline alkaloids 0.630 Organoheterocyclic compounds 0.974 Benzodioxoles 0.799 Benzodioxoles 0.799 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Ethers; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 424.247 771 12.845 731134473847991889 731117982616293246 10351 +1 C15H26O [M - H2O + H]+ C15H25+ Terpenoids 0.993 Sesquiterpenoids 0.950 Caryophyllane sesquiterpenoids 0.141 Lipids and lipid-like molecules 0.838 Prenol lipids 0.826 Sesquiterpenoids 0.678 Sesquiterpenoids 0.678 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Tertiary alcohols; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 205.195 771 12.845 731134397679430866 731117982654041986 10352 +1 C15H28FNO2 [M + Na]+ C15H28FNNaO2+ Fatty acids 0.371 Fatty amides 0.147 N-acyl amines 0.069 Organic acids and derivatives 0.959 Carboxylic acids and derivatives 0.909 Amino acids, peptides, and analogues 0.552 Amino acids and derivatives 0.552 Carbamic acids and derivatives 0.535 Organic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Carbamic acids and derivatives; Organooxygen compounds; Amino acids and derivatives; Organofluorides; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 296.199 771 12.847 731134475332775522 731117982695985030 10353 +1 C22H29NO3 [M + Na]+ C22H29NNaO3+ Alkaloids 0.757 Lysine alkaloids 0.360 Piperidine alkaloids 0.756 Organoheterocyclic compounds 0.946 Piperidines 0.934 N-acylpiperidines 0.868 N-acylpiperidines 0.868 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 378.205 771 12.847 731134398967082198 731117982733733770 10354 +1 C37H40N2O6 [M + H]+ C37H41N2O6+ Alkaloids 0.945 Lysine alkaloids 0.489 Piperidine alkaloids 0.777 Organoheterocyclic compounds 0.999 Benzodioxoles 0.975 Benzodioxoles 0.975 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 609.297 771 12.850 731134564323324189 731117982771482510 10355 +1 C39H38N2O6 [M + H]+ C39H39N2O6+ Alkaloids 0.683 Tyrosine alkaloids 0.717 Isoquinoline alkaloids 0.251 Benzenoids 0.970 Phenol ethers 0.652 Phenol ethers 0.652 Organic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 631.279 771 12.854 731134574595174834 731117982813425554 10356 +1 C29H57N5O6 [M + H]+ C29H58N5O6+ Amino acids and Peptides 0.967 Oligopeptides 0.953 Cyclic peptides 0.779 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.990 Amino acids, peptides, and analogues 0.836 Peptides 0.590 Peptides 0.590 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 572.438 771 12.854 731134395649387671 731117982851174294 10357 +1 C18H25NO [M + H]+ C18H26NO+ Alkaloids 0.194 Lysine alkaloids 0.179 Cinnamic acid amides 0.103 Organoheterocyclic compounds 0.828 Pyrrolidines 0.809 N-acylpyrrolidines 0.747 N-acylpyrrolidines 0.747 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 272.201 771 12.854 731134669034124504 731117982897311642 10358 +1 C40H49N3O6 [M + H]+ C40H50N3O6+ Alkaloids 0.968 Lysine alkaloids 0.698 Piperidine alkaloids 0.922 Organoheterocyclic compounds 1.000 Benzodioxoles 0.965 Benzodioxoles 0.965 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 668.370 771 12.855 731134437076528495 731117982935060382 10359 +1 C18H27NO [M + H]+ C18H28NO+ Fatty acids 0.317 Fatty amides 0.550 N-acyl amines 0.374 Benzenoids 0.465 Benzene and substituted derivatives 0.628 Benzene and substituted derivatives 0.628 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 274.217 771 12.856 731134437990886791 731117982981197730 10360 +1 C28H35NO3 [M + H]+ C28H36NO3+ Alkaloids 0.991 Lysine alkaloids 0.603 Isoquinoline alkaloids 0.601 Alkaloids and derivatives 0.633 Alkaloids and derivatives 0.633 Organic compounds; Organoheterocyclic compounds; Piperidines; Pyrrolidines; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; Acetals; Trialkylamines; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Aralkylamines; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 434.270 772 12.860 731134459503472141 731117983023140774 10361 +1 C32H41N5O5 [M + Na]+ C32H41N5NaO5+ Amino acids and Peptides 0.411 Oligopeptides 0.140 Cyclic peptides 0.092 Organic acids and derivatives 0.983 Carboxylic acids and derivatives 0.966 Amino acids, peptides, and analogues 0.957 Amino acids and derivatives 0.953 Alpha amino acid amides 0.585 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; Benzenoids; Amines; Tertiary amines; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 598.300 772 12.860 731134640382833701 731117983065083818 10362 +1 C32H31NO6 [M + H]+ C32H32NO6+ Alkaloids 0.943 Tyrosine alkaloids 0.557 Isoquinoline alkaloids 0.453 Organoheterocyclic compounds 0.997 Benzodioxoles 0.987 Benzodioxoles 0.987 Organic compounds; Organoheterocyclic compounds; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 526.223 772 12.861 731134489295613730 731117983102832558 10363 +1 C21H29NO3 [M + H]+ C21H30NO3+ Alkaloids 0.998 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 344.223 772 12.864 731134576675549634 731117983144775602 10364 +1 C21H29NO3 [M + Na]+ C21H29NNaO3+ Amino acids and Peptides 0.373 Diterpenoids 0.118 Aminoacids 0.077 Organic acids and derivatives 0.965 Carboxylic acids and derivatives 0.943 Amino acids, peptides, and analogues 0.699 Amino acids and derivatives 0.700 Amino acids and derivatives 0.700 Organic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 366.204 772 12.864 731134607444964049 731117983186718646 10365 +1 C15H22O [M - H2O + H]+ C15H21+ Terpenoids 0.990 Sesquiterpenoids 0.898 Humulane sesquiterpenoids 0.185 Lipids and lipid-like molecules 0.747 Prenol lipids 0.750 Sesquiterpenoids 0.538 Sesquiterpenoids 0.538 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Carbonyl compounds; Cyclic ketones; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 201.164 772 12.865 731134575534698941 731117983220273082 10366 +1 C22H39NO2 [M + H]+ C22H40NO2+ Fatty acids 1.000 Fatty amides 0.999 N-acyl ethanolamines (endocannabinoids) 0.996 Lipids and lipid-like molecules 0.983 Fatty Acyls 0.985 Fatty amides 0.980 N-acyl amines 0.979 N-acyl amines 0.979 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acylethanolamines; Secondary carboxylic acid amides; Carbonyl compounds; 1,2-aminoalcohols; Amines; Alkanolamines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 350.306 772 12.865 731134477874523762 731117983262216126 10367 +1 C23H41N [M]+ C23H42N+ Alkaloids 0.988 Nicotinic acid alkaloids 0.792 Pyridine alkaloids 0.791 Benzenoids 1.000 Benzene and substituted derivatives 1.000 Phenylmethylamines 0.978 Phenylmethylamines 0.978 Organic compounds; Phenylmethylamines; Organonitrogen compounds; Quaternary ammonium salts; Benzene and substituted derivatives; Benzenoids; Amines; Benzylamines; Organic cations; Organic salts; Aralkylamines; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic nitrogen compounds; Chemical entities 332.332 772 12.870 731134576813961673 731117983299964866 10368 +1 C38H47N3O6 [M + H]+ C38H48N3O6+ Alkaloids 0.982 Lysine alkaloids 0.622 Piperidine alkaloids 0.636 Organic acids and derivatives 0.989 Carboxylic acids and derivatives 0.982 Amino acids, peptides, and analogues 0.779 Amino acids and derivatives 0.778 Amino acids and derivatives 0.778 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 642.355 772 12.870 731134517242261577 731117983341907910 10369 +1 C15H27NOS [M + H]+ C15H28NOS+ Fatty acids 0.625 Fatty amides 0.884 Primary amides 0.340 Lipids and lipid-like molecules 0.661 Lipids and lipid-like molecules 0.661 Organic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Thioethers; Secondary carboxylic acid amides; Carbonyl compounds; Dialkylthioethers; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 270.189 772 12.872 731134433041608011 731117983379656650 10370 +1 C28H33NO6 [M + H]+ C28H34NO6+ Alkaloids 0.996 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 480.239 772 12.872 731134446459186608 731117983421599694 10371 +1 C27H53N5O5 [M + H]+ C27H54N5O5+ Amino acids and Peptides 0.825 Oligopeptides 0.678 Tripeptides 0.271 Organic acids and derivatives 0.980 Carboxylic acids and derivatives 0.947 Amino acids, peptides, and analogues 0.799 Amino acids and derivatives 0.782 Alpha amino acids and derivatives 0.750 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 528.411 773 12.875 731134435419778392 731117983463542738 10372 +1 C19H34O3 [M + H]+ C19H35O3+ Fatty acids 0.975 Fatty esters 0.576 Wax monoesters 0.249 Lipids and lipid-like molecules 0.855 Fatty Acyls 0.865 Fatty acid esters 0.509 Fatty acid esters 0.509 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 311.259 773 12.878 731134450422803899 731117983501291478 10373 +1 C30H44O3 [M + K]+ C30H44KO3+ Terpenoids 0.587 Meroterpenoids 0.597 Catechols with side chains 0.510 Benzenoids 0.991 Benzenoids 0.991 Organic compounds; Organoheterocyclic compounds; Ethers; Organooxygen compounds; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 491.294 773 12.878 731134525379211349 731117983539040218 10374 +1 C17H25NO [M + H]+ C17H26NO+ Alkaloids 0.898 Lysine alkaloids 0.847 Piperidine alkaloids 0.879 Organoheterocyclic compounds 0.925 Piperidines 0.878 N-acylpiperidines 0.820 N-acylpiperidines 0.820 Organic compounds; Organoheterocyclic compounds; Phenols; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 260.201 773 12.879 731134526452953183 731117983580983262 10375 +1 C30H42N2O4 [M + H]+ C30H43N2O4+ Alkaloids 0.979 Lysine alkaloids 0.947 Piperidine alkaloids 0.981 Organoheterocyclic compounds 1.000 Piperidines 0.994 N-acylpiperidines 0.987 N-acylpiperidines 0.987 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 495.322 773 12.881 731134545990021324 731117983618732002 10376 +1 C26H37NO4 [M + H]+ C26H38NO4+ Alkaloids 0.496 Lysine alkaloids 0.610 Piperidine alkaloids 0.702 Lipids and lipid-like molecules 0.711 Fatty Acyls 0.634 Fatty amides 0.621 N-acyl amines 0.576 N-acyl amines 0.576 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 428.280 773 12.881 731134476154859111 731117983656480742 10377 +1 C24H44N2O2 [M + H]+ C24H45N2O2+ Amino acids and Peptides 0.353 Ornithine alkaloids 0.087 Pyrrolidine alkaloids 0.025 Organic acids and derivatives 0.936 Carboxylic acids and derivatives 0.922 Amino acids, peptides, and analogues 0.747 Amino acids and derivatives 0.739 Alpha amino acids and derivatives 0.530 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; N-acylpyrrolidines; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 393.348 773 12.882 731134436057312606 731117983698423786 10378 +1 C17H25NO [M + Na]+ C17H25NNaO+ Fatty acids 0.234 Fatty amides 0.072 Open-chain polyketides 0.064 Benzenoids 0.868 Benzene and substituted derivatives 0.803 Benzene and substituted derivatives 0.803 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 282.183 773 12.882 731134436980059497 731117983736172526 10379 +1 C24H29NO3 [M + H]+ C24H30NO3+ Alkaloids 0.470 Lysine alkaloids 0.520 Piperidine alkaloids 0.809 Organoheterocyclic compounds 0.995 Benzodioxoles 0.995 Benzodioxoles 0.995 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 380.223 773 12.882 731134456064142806 731117983778115570 10380 +1 C33H38N2O6 [M + H]+ C33H39N2O6+ Alkaloids 0.979 Lysine alkaloids 0.843 Piperidine alkaloids 0.967 Organic acids and derivatives 0.969 Carboxylic acids and derivatives 0.963 Amino acids, peptides, and analogues 0.591 Amino acids and derivatives 0.592 Amino acids and derivatives 0.592 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 559.281 773 12.883 731134486107942642 731117983815864310 10381 +1 C37H42N2O6 [M + H]+ C37H43N2O6+ Alkaloids 0.899 Lysine alkaloids 0.909 Piperidine alkaloids 0.965 Organoheterocyclic compounds 1.000 Benzodioxoles 0.994 Benzodioxoles 0.994 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 611.312 773 12.883 731134549517431000 731117983853613050 10382 +1 C16H27NO [M + H]+ C16H28NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.997 Lipids and lipid-like molecules 0.986 Fatty Acyls 0.986 Fatty amides 0.975 N-acyl amines 0.978 N-acyl amines 0.978 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 250.217 773 12.886 731134550318543085 731117983895556094 10383 +1 C39H69N5O9 [M + H]+ C39H70N5O9+ Polyketides 0.763 Oligopeptides 0.945 Cyclic peptides 0.232 Organic acids and derivatives 0.996 Carboxylic acids and derivatives 0.987 Amino acids, peptides, and analogues 0.862 Amino acids and derivatives 0.843 Alpha amino acids and derivatives 0.674 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Macrolactams; Alcohols and polyols; Lactams; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 752.517 773 12.886 731134492416175973 731117983937499138 10384 +1 C25H35NO4S [M + H]+ C25H36NO4S+ Fatty acids 0.365 Fatty amides 0.369 Piperidine alkaloids 0.380 Lipids and lipid-like molecules 0.842 Fatty Acyls 0.832 Fatty amides 0.831 N-acyl amines 0.736 N-acyl amines 0.736 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Thioethers; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Sulfenyl compounds; Dialkylthioethers; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 446.236 773 12.887 731134484593798858 731117983979442182 10385 +2 C22H36FNO5S [M + Na]+ C22H36FNNaO5S+ Terpenoids 0.393 Small peptides 0.049 Tropane alkaloids 0.046 Benzenoids 0.573 Benzene and substituted derivatives 0.576 Halobenzenes 0.626 Fluorobenzenes 0.619 Fluorobenzenes 0.619 Organic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Halobenzenes; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Monocarboxylic acids and derivatives; Sulfonyls; Carboxylic acids; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl halides; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 468.218 773 12.888 731134456177389025 731117984017190922 10386 +1 C15H22O [M + H]+ C15H23O+ Terpenoids 0.994 Sesquiterpenoids 0.957 Humulane sesquiterpenoids 0.283 Lipids and lipid-like molecules 0.768 Prenol lipids 0.780 Sesquiterpenoids 0.746 Sesquiterpenoids 0.746 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Carbonyl compounds; Cyclic ketones; Organic oxides; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 219.175 773 12.890 731134485969530603 731117984054939662 10387 +1 C34H43N5O5 [M + Na]+ C34H43N5NaO5+ Alkaloids 0.982 Lysine alkaloids 0.927 Piperidine alkaloids 0.943 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.993 Amino acids, peptides, and analogues 0.715 Amino acids and derivatives 0.714 Amino acids and derivatives 0.714 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 624.315 773 12.890 731134483473919679 731117984092688402 10388 +1 C19H18O6 [M + H]+ C19H19O6+ Shikimates and Phenylpropanoids 0.983 Lignans 0.814 Dibenzylbutane lignans 0.187 Lignans, neolignans and related compounds 0.661 Lignans, neolignans and related compounds 0.661 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organic acids and derivatives; Organooxygen compounds; Lignans, neolignans and related compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 343.118 774 12.894 731134555926327548 731117984168185882 10390 +1 C22H31NO3 [M + H]+ C22H32NO3+ Alkaloids 0.171 Lysine alkaloids 0.259 Piperidine alkaloids 0.495 Lipids and lipid-like molecules 0.720 Fatty Acyls 0.696 Fatty amides 0.718 N-acyl amines 0.753 N-acyl amines 0.753 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 358.238 774 12.894 731134564554010920 731117984210128926 10391 +1 C23H27NO3 [M + Na]+ C23H27NNaO3+ Alkaloids 0.520 Tyrosine alkaloids 0.233 Isoquinoline alkaloids 0.354 Benzenoids 0.985 Phenol ethers 0.523 Phenol ethers 0.523 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 388.189 774 12.896 731134557838930184 731117984247877666 10392 +1 C23H27NO3 [M + H]+ C23H28NO3+ Alkaloids 0.998 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Alkaloids and derivatives 0.525 Alkaloids and derivatives 0.525 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 366.207 774 12.897 731134484723822292 731117984285626406 10393 +1 C36H38N2O6 [M + H]+ C36H39N2O6+ Alkaloids 0.901 Tyrosine alkaloids 0.132 Piperidine alkaloids 0.192 Organic acids and derivatives 0.922 Carboxylic acids and derivatives 0.867 Amino acids, peptides, and analogues 0.704 Amino acids and derivatives 0.704 Amino acids and derivatives 0.704 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 595.281 774 12.898 731134739326465768 731117984327569450 10394 +1 C43H58N2O6 [M + H]+ C43H59N2O6+ Alkaloids 0.756 Lysine alkaloids 0.242 Piperidine alkaloids 0.481 Lipids and lipid-like molecules 0.606 Fatty Acyls 0.425 Fatty amides 0.490 N-acyl amines 0.528 N-acyl amines 0.528 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 699.437 774 12.898 731134550012358882 731117984365318190 10395 +1 C30H43NO5 [M + Na]+ C30H43NNaO5+ Alkaloids 0.995 Tyrosine alkaloids 0.970 Isoquinoline alkaloids 0.848 Organoheterocyclic compounds 0.932 Tetrahydroisoquinolines 0.644 Tetrahydroisoquinolines 0.644 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tetrahydroisoquinolines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 520.304 774 12.899 731134617096057645 731117984445009974 10397 +1 C30H43NO5 [M + H]+ C30H44NO5+ Terpenoids 0.201 Pseudoalkaloids (transamidation) 0.301 Open-chain polyketides 0.049 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.733 Alkyl aryl ethers 0.572 Alkyl aryl ethers 0.572 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Cyclic alcohols and derivatives; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 498.322 774 12.899 731134625644049271 731117984407261234 10396 +1 C24H37NO3 [M + H]+ C24H38NO3+ Alkaloids 0.954 Pseudoalkaloids (transamidation) 0.452 Phenylethylamines 0.103 Benzenoids 0.989 Phenols 0.980 Benzenediols 0.914 Catechols 0.931 Catecholamines and derivatives 0.570 Organic compounds; Phenols; Catechols; Catecholamines and derivatives; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Benzenediols; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 388.285 774 12.901 731134498183344034 731117984482758714 10398 +1 C25H49N5O4 [M + H]+ C25H50N5O4+ Fatty acids 0.364 Small peptides 0.204 Aminoacids 0.115 Organic acids and derivatives 0.737 Carboxylic acids and derivatives 0.516 Carboxylic acids and derivatives 0.516 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 484.385 774 12.902 731134478554001021 731117984520507454 10399 +1 C40H50N2O8 [M + H]+ C40H51N2O8+ Amino acids and Peptides 0.549 Macrolides 0.132 Cytochalasan alkaloids 0.048 Organic acids and derivatives 0.988 Carboxylic acids and derivatives 0.955 Amino acids, peptides, and analogues 0.552 Amino acids and derivatives 0.552 Alpha amino acids and derivatives 0.570 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ketones; Alkyl aryl ethers; Anisoles; Lactams; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Vinylogous acids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 687.366 774 12.902 731134670443410659 731117984558256194 10400 +1 C39H48N2O7 [M + H]+ C39H49N2O7+ Polyketides 0.400 Macrolides 0.454 Open-chain polyketides 0.074 Organic acids and derivatives 0.991 Carboxylic acids and derivatives 0.971 Amino acids, peptides, and analogues 0.589 Amino acids and derivatives 0.587 Amino acids and derivatives 0.587 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Ketones; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 657.354 774 12.906 731134483264204466 731117984637947978 10402 +1 C23H36N2O3 [M + H]+ C23H37N2O3+ Alkaloids 0.994 Lysine alkaloids 0.998 Piperidine alkaloids 0.999 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 389.280 774 12.907 731134496316878743 731117984675696718 10403 +1 C17H31NO3 [M + H]+ C17H32NO3+ Amino acids and Peptides 0.893 Linear polyketides 0.209 Open-chain polyketides 0.135 Lipids and lipid-like molecules 0.708 Fatty Acyls 0.603 Fatty Acyls 0.603 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 298.238 774 12.908 731134481385156251 731117984717639762 10404 +1 C10H23N2O2 [M + H]+ C10H24N2O2+ Fatty acids 0.567 Fatty Acids and Conjugates 0.297 Primary amides 0.076 Organic acids and derivatives 0.768 Carboxylic acids and derivatives 0.549 Carboxylic acids and derivatives 0.549 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 204.183 775 12.910 731134488242843413 731117984793137238 10405 +2 C38H72NO7P [M + Na]+ C38H72NNaO7P+ Fatty acids 0.779 Glycerophospholipids 0.990 Glycerophosphoethanolamines 0.732 Lipids and lipid-like molecules 0.601 Glycerophospholipids 0.838 Glycerophospholipids 0.838 Organic compounds; Lipids and lipid-like molecules; Glycerolipids; Ethers; Glycerophospholipids; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Organic phosphoric acids and derivatives; Phosphate esters; Monoalkylamines; Dialkyl ethers; Phosphoethanolamines; Benzene and substituted derivatives; Glycerol ethers; Benzenoids; Amines; Primary amines; Alkyl phosphates; Dialkyl phosphates; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 708.490 775 12.914 731134485436853984 731117984830885978 10407 +1 C14H28N6O4 [M + Na]+ C14H28N6NaO4+ Amino acids and Peptides 0.834 Small peptides 0.908 Tripeptides 0.422 Organic acids and derivatives 0.873 Carboxylic acids and derivatives 0.810 Amino acids, peptides, and analogues 0.696 Amino acids and derivatives 0.691 Alpha amino acids and derivatives 0.637 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Amines; Organic 1,3-dipolar compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 367.208 775 12.915 731134491870916415 731117984868634718 10408 +2 C22H29NO3 [M + K]+ C22H29KNO3+ Alkaloids 0.467 Tyrosine alkaloids 0.491 Isoquinoline alkaloids 0.153 Benzenoids 0.854 Benzene and substituted derivatives 0.536 Benzene and substituted derivatives 0.536 Organic compounds; Organoheterocyclic compounds; Ethers; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 394.179 775 12.917 731134493531860857 731117984948326502 10410 +1 C20H39NO6 [M + H]+ C20H40NO6+ Fatty acids 0.717 Fatty amides 0.126 Open-chain polyketides 0.097 Lipids and lipid-like molecules 0.910 Fatty Acyls 0.905 Fatty amides 0.815 N-acyl amines 0.754 N-acyl amines 0.754 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 390.284 775 12.917 731134487835995902 731117985028018286 10412 +1 C23H25N3O4 [M + K]+ C23H25KN3O4+ Alkaloids 0.718 Tryptophan alkaloids 0.116 Carboline alkaloids 0.189 Benzenoids 0.992 Phenol ethers 0.665 Phenol ethers 0.665 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 446.147 775 12.917 731134606408970939 731117984990269546 10411 +3 C15H27N7OS [M + K]+ C15H27KN7OS+ Alkaloids 0.395 Histidine alkaloids 0.066 Cyclamides 0.110 Organoheterocyclic compounds 0.998 Azoles 0.967 Azoles 0.967 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Thioethers; Carbonyl compounds; Amines; Sulfenyl compounds; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 392.163 775 12.918 731134490109308726 731117985103515766 10414 +1 C18H18O3 [M + H]+ C18H19O3+ Shikimates and Phenylpropanoids 0.811 Diterpenoids 0.118 Chalcones 0.063 Benzenoids 0.981 Benzene and substituted derivatives 0.645 Benzene and substituted derivatives 0.645 Organic compounds; Organoheterocyclic compounds; Ketones; Ethers; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 283.133 775 12.918 731134743306860299 731117985065767026 10413 +1 C21H29NO3 [M + K]+ C21H29KNO3+ Fatty acids 0.699 Fatty amides 0.447 N-acyl amines 0.124 Lipids and lipid-like molecules 0.739 Fatty Acyls 0.647 Fatty amides 0.663 N-acyl amines 0.594 N-acyl amines 0.594 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 382.178 775 12.918 731134488607747863 731117985220956290 10417 +1 C21H29NO3 [M + Na]+ C21H29NNaO3+ Alkaloids 0.996 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.995 Benzodioxoles 0.995 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 366.204 775 12.919 731134492130963285 731117985262899334 10418 +1 C22H29NO3 [M + Na]+ C22H29NNaO3+ Alkaloids 0.866 Lysine alkaloids 0.974 Piperidine alkaloids 0.989 Organoheterocyclic compounds 0.992 Benzodioxoles 0.929 Benzodioxoles 0.929 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 378.205 775 12.919 731134493712215939 731117985300648074 10419 +1 C18H25NO2 [M + H]+ C18H26NO2+ Alkaloids 0.969 Lysine alkaloids 0.253 Piperidine alkaloids 0.088 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbonyl compounds 0.807 Ketones 0.782 Alkyl-phenylketones 0.605 Organic compounds; Organoheterocyclic compounds; Ketones; Alpha-amino ketones; Alkyl aryl ethers; Pyrrolidines; Ethers; Organonitrogen compounds; Organooxygen compounds; Butyrophenones; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Aryl ketones; Aryl alkyl ketones; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Phenylketones; Alkyl-phenylketones; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 288.196 775 12.919 731134492034494282 731117985338396814 10420 +1 C23H47NO4 [M + H]+ C23H48NO4+ Fatty acids 1.000 Fatty amides 0.782 Fatty acyl carnitines 0.365 Organic acids and derivatives 0.996 Carboxylic acids and derivatives 0.991 Amino acids, peptides, and analogues 0.759 Amino acids and derivatives 0.757 Alpha amino acids and derivatives 0.691 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 402.359 775 12.919 731134492273569632 731117985380339858 10421 +1 C17H28N3O5 [M + H]+ C17H29N3O5+ Alkaloids 0.478 Oligopeptides 0.189 Piperidine alkaloids 0.202 Organic acids and derivatives 0.993 Carboxylic acids and derivatives 0.952 Amino acids, peptides, and analogues 0.523 Amino acids and derivatives 0.512 Amino acids and derivatives 0.512 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 355.210 775 12.921 731134571390726522 731117985460031642 10423 +2 C37H60N6O5 [M + Na]+ C37H60N6NaO5+ Amino acids and Peptides 0.989 Oligopeptides 0.661 Tripeptides 0.412 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.997 Amino acids, peptides, and analogues 0.992 Peptides 0.664 Dipeptides 0.557 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Benzenoids; N-acylpyrrolidines; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Valine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Dipeptides; Chemical entities 691.449 775 12.921 731134502146961338 731117985501974686 10424 +1 C17H27BN4O3 [M + H]+ C17H28BN4O3+ Alkaloids 0.246 Lysine alkaloids 0.259 Piperidine alkaloids 0.501 Organic acids and derivatives 0.982 Carboxylic acids and derivatives 0.793 Amino acids, peptides, and analogues 0.651 Amino acids and derivatives 0.646 Alpha amino acid amides 0.668 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Organometallic compounds; Carboxylic acid amides; Boronic acid derivatives; Carboxylic acid derivatives; Organometalloid compounds; Acetals; Carbonyl compounds; Alpha amino acid amides; Benzenoids; Organoboron compounds; Organic salts; Organic oxides; Organic metalloid salts; Organic metal salts; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Alkylboranes; Monoalkylboranes; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 346.228 775 12.922 731134499827511214 731117985590055078 10426 +1 C22H27NO3 [M + H]+ C22H28NO3+ Alkaloids 0.866 Lysine alkaloids 0.984 Piperidine alkaloids 0.994 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 354.207 775 12.922 731134510384574470 731117985673941166 10428 +1 C15H24O [M - H2O + H]+ C15H23+ Terpenoids 0.995 Sesquiterpenoids 0.956 Caryophyllane sesquiterpenoids 0.177 Lipids and lipid-like molecules 0.861 Prenol lipids 0.867 Sesquiterpenoids 0.640 Sesquiterpenoids 0.640 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 203.180 775 12.923 731134503480750020 731117985820741818 10431 +1 C22H29NO3 [M + H]+ C22H30NO3+ Alkaloids 0.911 Lysine alkaloids 0.977 Piperidine alkaloids 0.987 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 356.222 775 12.923 731134505837948885 731117985866879166 10432 +1 C14H28N6O4 [M + H]+ C14H29N6O4+ Alkaloids 0.582 Histidine alkaloids 0.218 Tripeptides 0.368 Organoheterocyclic compounds 0.981 Benzodioxoles 0.745 Benzodioxoles 0.745 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Azoles; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 345.225 775 12.924 731134495683538827 731117985925599426 10433 +1 C15H26O [M - H2O + H]+ C15H25+ Terpenoids 0.992 Sesquiterpenoids 0.949 Caryophyllane sesquiterpenoids 0.138 Lipids and lipid-like molecules 0.828 Prenol lipids 0.818 Sesquiterpenoids 0.671 Sesquiterpenoids 0.671 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 205.195 775 12.924 731134493041127284 731117986022068426 10435 +1 C43H56N2O6 [M + H]+ C43H57N2O6+ Alkaloids 0.613 Lysine alkaloids 0.126 Piperidine alkaloids 0.308 Organic acids and derivatives 0.994 Carboxylic acids and derivatives 0.982 Amino acids, peptides, and analogues 0.534 Amino acids and derivatives 0.533 Amino acids and derivatives 0.533 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 697.421 775 12.925 731134507050102767 731117986105954514 10437 +1 C22H27NO3 [M + Na]+ C22H27NNaO3+ Alkaloids 0.825 Tyrosine alkaloids 0.416 Piperidine alkaloids 0.404 Benzenoids 0.953 Benzene and substituted derivatives 0.690 Benzene and substituted derivatives 0.690 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 376.189 775 12.925 731134512326537244 731117986064011470 10436 +1 C21H24O4 [M + H]+ C21H25O4+ Shikimates and Phenylpropanoids 0.999 Lignans 0.982 Furanoid lignans 0.563 Lignans, neolignans and related compounds 0.905 Lignans, neolignans and related compounds 0.905 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 2-arylbenzofuran flavonoids; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 341.175 776 12.925 731134511642865681 731117986181451994 10439 +1 C43H56N2O6 [M + Na]+ C43H56N2NaO6+ Alkaloids 0.721 Lysine alkaloids 0.411 Piperidine alkaloids 0.763 Organoheterocyclic compounds 0.996 Benzodioxoles 0.963 Benzodioxoles 0.963 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 719.406 776 12.926 731134515547762728 731117986219200734 10440 +1 C23H25NO3 [M + H]+ C23H26NO3+ Alkaloids 0.996 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 364.191 776 12.927 731134570967101806 731117986256949474 10441 +3 C23H18FN5O4 [M + H]+ C23H19FN5O4+ Alkaloids 0.829 Anthranilic acid alkaloids 0.664 Benzodiazepine alkaloids 0.409 Benzenoids 0.972 Benzene and substituted derivatives 0.693 Halobenzenes 0.639 Fluorobenzenes 0.636 Fluorobenzenes 0.636 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Pyridines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Organofluorides; Benzene and substituted derivatives; Benzenoids; Amines; Aryl halides; Vinylogous amides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 448.143 776 12.928 731134535848194190 731117986353418474 10443 +1 C21H29NO3 [M + H]+ C21H30NO3+ Alkaloids 0.998 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 344.223 776 12.930 731137260593924985 731117986416333038 10444 +1 C26H39NO6 [M + H]+ C26H40NO6+ Alkaloids 0.842 Tyrosine alkaloids 0.787 Isoquinoline alkaloids 0.779 Benzenoids 0.926 Phenol ethers 0.922 Anisoles 0.906 Anisoles 0.906 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organonitrogen compounds; Organooxygen compounds; Dialkyl ethers; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 462.286 776 12.930 731137266746969009 731117986462470386 10445 +1 C35H50N2O9 [M + H]+ C35H51N2O9+ Polyketides 0.313 Macrolides 0.528 Isoquinoline alkaloids 0.031 Organic acids and derivatives 0.937 Carboxylic acids and derivatives 0.857 Amino acids, peptides, and analogues 0.707 Amino acids and derivatives 0.706 Amino acids and derivatives 0.706 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Acetals; Secondary alcohols; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 643.358 776 12.931 731134544240996533 731117986500219126 10446 +1 C24H34N2O3 [M + H]+ C24H35N2O3+ Alkaloids 0.256 Lysine alkaloids 0.114 Piperidine alkaloids 0.164 Lipids and lipid-like molecules 0.628 Fatty Acyls 0.561 Fatty amides 0.650 N-acyl amines 0.645 N-acyl amines 0.645 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 399.265 776 12.931 731134542349365417 731117986537967866 10447 +1 C44H56N2O6 [M + Na]+ C44H56N2NaO6+ Alkaloids 0.990 Lysine alkaloids 0.991 Piperidine alkaloids 0.999 Organoheterocyclic compounds 1.000 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 731.405 776 12.932 731134569763336539 731117986579910910 10448 +1 C25H34N2O3 [M + H]+ C25H35N2O3+ Alkaloids 0.995 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 411.265 776 12.937 731137289740143739 731117986626048258 10449 +1 C15H29NO [M + H]+ C15H30NO+ Fatty acids 0.999 Fatty amides 0.999 Primary amides 0.985 Lipids and lipid-like molecules 0.822 Fatty Acyls 0.803 Fatty amides 0.830 N-acyl amines 0.627 N-acyl amines 0.627 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 240.233 776 12.940 731134505997332448 731117986667991302 10450 +1 C18H39NO [M + H]+ C18H40NO+ Fatty acids 0.948 Spingolipids 0.617 Sphingoid bases 0.886 Organic nitrogen compounds 1.000 Organonitrogen compounds 1.000 Aminoxides 0.779 Long-chain alkyl amine oxides 0.836 Long-chain alkyl amine oxides 0.836 Organic compounds; Alcohols and polyols; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Amine oxides and derivatives; Amines; Alkanolamines; Trisubstituted amine oxides and derivatives; Aminoxides; Hydrocarbon derivatives; Long-chain alkyl amine oxides; Trialkyl amine oxides; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 286.311 776 12.940 731134506097995746 731117986714128650 10451 +1 C35H61N5O7 [M + H]+ C35H62N5O7+ Amino acids and Peptides 0.529 Oligopeptides 0.904 Linear peptides 0.100 Organic acids and derivatives 0.956 Carboxylic acids and derivatives 0.883 Amino acids, peptides, and analogues 0.652 Amino acids and derivatives 0.633 Amino acids and derivatives 0.633 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Primary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 664.464 777 12.942 731134509382135803 731117986756071694 10452 +1 C24H35NO4 [M + H]+ C24H36NO4+ Polyketides 0.272 Linear polyketides 0.199 Open-chain polyketides 0.183 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.772 Alkyl aryl ethers 0.638 Alkyl aryl ethers 0.638 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alkyl aryl ethers; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary alcohols; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 402.265 777 12.946 731134534271135873 731117986798014738 10453 +1 C21H22O6 [M + H]+ C21H23O6+ Shikimates and Phenylpropanoids 0.992 Lignans 0.994 Furanoid lignans 0.817 Lignans, neolignans and related compounds 0.727 Lignans, neolignans and related compounds 0.727 Organic compounds; Organoheterocyclic compounds; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Acetals; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 371.150 777 12.947 731134527564443749 731117986886095126 10454 +1 C21H44NO7P [M + H]+ C21H45NO7P+ Fatty acids 1.000 Glycerophospholipids 1.000 Glycerophosphoethanolamines 1.000 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.993 Amino acids and derivatives 0.993 Amino acids and derivatives 0.993 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Amino acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Monoalkylamines; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Phosphoethanolamines; Lysophosphatidylethanolamines; Secondary alcohols; 1-acyl-sn-glycero-3-phosphoethanolamines; Carbonyl compounds; Glycerophosphoethanolamines; Amines; Primary amines; Alkyl phosphates; Dialkyl phosphates; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 454.294 777 12.948 731134626222863245 731117986932232474 10456 +1 C21H22O6 [M - H2O + H]+ C21H21O5+ Shikimates and Phenylpropanoids 0.990 Lignans 0.988 Furanoid lignans 0.855 Lignans, neolignans and related compounds 0.556 Lignans, neolignans and related compounds 0.556 Organic compounds; Organoheterocyclic compounds; Ketones; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 353.139 777 12.948 731134516667641907 731117986978369822 10457 +1 C21H38N6O5 [M + H]+ C21H39N6O5+ Amino acids and Peptides 0.880 Small peptides 0.394 Tripeptides 0.472 Organic acids and derivatives 0.983 Carboxylic acids and derivatives 0.938 Amino acids, peptides, and analogues 0.928 Peptides 0.693 Peptides 0.693 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Primary carboxylic acid amides; Secondary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; Amines; Primary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 455.297 777 12.950 731134607990223580 731117987020312866 10458 +1 C23H27NO3 [M + H]+ C23H28NO3+ Alkaloids 0.999 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 366.207 777 12.955 731134567011873076 731117987062255910 10459 +1 C37H40N2O6 [M + H]+ C37H41N2O6+ Alkaloids 0.988 Lysine alkaloids 0.938 Piperidine alkaloids 0.966 Organoheterocyclic compounds 1.000 Benzodioxoles 0.995 Benzodioxoles 0.995 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 609.297 777 12.956 731134573068448158 731117988102443306 10460 +1 C25H33NO4 [M + H]+ C25H34NO4+ Shikimates and Phenylpropanoids 0.131 Coumarins 0.390 Simple coumarins 0.145 Organoheterocyclic compounds 0.974 Benzopyrans 0.709 1-benzopyrans 0.745 1-benzopyrans 0.745 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; 1-benzopyrans; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 412.249 778 12.960 731134577434718680 731117988144386350 10461 +1 C22H33NO [M + H]+ C22H34NO+ Fatty acids 0.961 Fatty amides 0.948 N-acyl amines 0.568 Lipids and lipid-like molecules 0.710 Fatty Acyls 0.550 Fatty amides 0.579 N-acyl amines 0.574 N-acyl amines 0.574 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 328.264 778 12.962 731134545209880769 731117988224078134 10463 +1 C40H44N2O7 [M + H]+ C40H45N2O7+ Alkaloids 0.518 Tyrosine alkaloids 0.326 Isoquinoline alkaloids 0.120 Organic acids and derivatives 0.954 Carboxylic acids and derivatives 0.889 Amino acids, peptides, and analogues 0.560 Amino acids and derivatives 0.560 Amino acids and derivatives 0.560 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Ketones; Benzopyrans; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; 1-benzopyrans; Aralkylamines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 665.323 778 12.962 731134604156629665 731117988320547134 10465 +1 C22H37NO [M + H]+ C22H38NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.999 Lipids and lipid-like molecules 0.981 Fatty Acyls 0.981 Fatty amides 0.974 N-acyl amines 0.981 N-acyl amines 0.981 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 332.295 778 12.963 731134745466926883 731117988358295874 10466 +1 C17H25NO [M + H]+ C17H26NO+ Alkaloids 0.984 Lysine alkaloids 0.958 Piperidine alkaloids 0.862 Benzenoids 0.990 Phenols 0.951 1-hydroxy-2-unsubstituted benzenoids 0.942 1-hydroxy-2-unsubstituted benzenoids 0.942 Organic compounds; Organoheterocyclic compounds; Phenols; Piperidines; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 260.201 778 12.964 731134747522135891 731117988408627526 10467 +1 C17H25NO [M + Na]+ C17H25NNaO+ Fatty acids 0.165 Monoterpenoids 0.088 Open-chain polyketides 0.103 Benzenoids 0.777 Benzene and substituted derivatives 0.754 Benzene and substituted derivatives 0.754 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 282.183 778 12.965 731134748239361891 731117988446376266 10468 +1 C18H20ClN3O3 [M + H]+ C18H21ClN3O3+ Alkaloids 0.297 Anthranilic acid alkaloids 0.058 Benzodiazepine alkaloids 0.023 Organic acids and derivatives 0.980 Carboxylic acids and derivatives 0.970 Amino acids, peptides, and analogues 0.582 Amino acids and derivatives 0.583 Amino acids and derivatives 0.583 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Aryl chlorides; Carboxylic acid derivatives; Diazines; Organochlorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aryl halides; Imidolactams; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 362.126 778 12.967 731134552067567857 731117988563816790 10471 +1 C26H37NO4 [M + H]+ C26H38NO4+ Alkaloids 0.358 Lysine alkaloids 0.363 Piperidine alkaloids 0.633 Lipids and lipid-like molecules 0.786 Fatty Acyls 0.789 Fatty amides 0.775 N-acyl amines 0.762 N-acyl amines 0.762 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 428.280 778 12.969 731134624050213717 731117988601565530 10472 +1 C33H57N5O6 [M + H]+ C33H58N5O6+ Polyketides 0.420 Oligopeptides 0.841 Open-chain polyketides 0.184 Organic acids and derivatives 0.954 Carboxylic acids and derivatives 0.840 Amino acids, peptides, and analogues 0.641 Amino acids and derivatives 0.631 Amino acids and derivatives 0.631 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alcohols and polyols; Amphetamines and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Organic carbonic acids and derivatives; Carboxylic acid amides; Ureas; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 620.438 778 12.970 731134626067673986 731117988643508574 10473 +1 C16H25NO [M + H]+ C16H26NO+ Amino acids and Peptides 0.250 Phenylpropanoids (C6-C3) 0.341 Cinnamic acid amides 0.321 Organoheterocyclic compounds 0.809 Pyrrolidines 0.846 N-acylpyrrolidines 0.634 N-acylpyrrolidines 0.634 Organic compounds; Organoheterocyclic compounds; Phenols; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 248.201 778 12.974 731134628789777325 731117988681257314 10474 +1 C21H35NO [M + H]+ C21H36NO+ Alkaloids 0.528 Lysine alkaloids 0.596 Piperidine alkaloids 0.695 Organoheterocyclic compounds 0.940 Piperidines 0.859 N-acylpiperidines 0.907 N-acylpiperidines 0.907 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 318.280 778 12.974 731134572028260756 731117988719006054 10475 +1 C26H35NO5 [M + H]+ C26H36NO5+ Polyketides 0.245 Cyclic polyketides 0.831 Open-chain polyketides 0.073 Lipids and lipid-like molecules 0.483 Prenol lipids 0.672 Monoterpenoids 0.515 Monoterpenoids 0.515 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monoterpenoids; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Vinylogous acids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 442.260 779 12.976 731134558707151122 731117988756754794 10476 +1 C33H43NO9 [M + Na]+ C33H43NNaO9+ Polyketides 0.442 Tyrosine alkaloids 0.453 Isoquinoline alkaloids 0.272 Benzenoids 0.911 Phenol ethers 0.617 Phenol ethers 0.617 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 620.282 779 12.980 731134567779430721 731117988798697838 10477 +1 C36H40N2O6 [M + Na]+ C36H40N2NaO6+ Alkaloids 0.972 Tyrosine alkaloids 0.956 Isoquinoline alkaloids 0.594 Organic acids and derivatives 0.632 Carboxylic acids and derivatives 0.625 Amino acids, peptides, and analogues 0.589 Amino acids and derivatives 0.588 Amino acids and derivatives 0.588 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Ketones; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 619.279 779 12.981 731134632283632573 731117988836446578 10478 +1 C15H27NO [M + H]+ C15H28NO+ Fatty acids 0.999 Fatty amides 0.997 N-acyl amines 0.995 Lipids and lipid-like molecules 0.956 Fatty Acyls 0.957 Fatty amides 0.938 N-acyl amines 0.949 N-acyl amines 0.949 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 238.217 779 12.983 731134572217004444 731117988874195318 10479 +1 C22H31NO3 [M + Na]+ C22H31NNaO3+ Alkaloids 0.826 Pseudoalkaloids (transamidation) 0.294 Piperidine alkaloids 0.285 Organic nitrogen compounds 1.000 Organonitrogen compounds 1.000 Amines 0.924 Aralkylamines 0.518 Aralkylamines 0.518 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Monocarboxylic acids and derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 380.220 779 12.984 731134569159356753 731117988953887102 10481 +1 C22H31NO3 [M + H]+ C22H32NO3+ Alkaloids 0.381 Lysine alkaloids 0.315 Piperidine alkaloids 0.608 Lipids and lipid-like molecules 0.753 Fatty Acyls 0.790 Fatty amides 0.748 N-acyl amines 0.695 N-acyl amines 0.695 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 358.238 779 12.984 731134574259630505 731117988995830146 10482 +1 C38H49N3O6 [M + H]+ C38H50N3O6+ Alkaloids 0.641 Tyrosine alkaloids 0.143 Isoquinoline alkaloids 0.174 Organic acids and derivatives 0.881 Carboxylic acids and derivatives 0.802 Amino acids, peptides, and analogues 0.583 Amino acids and derivatives 0.580 Amino acids and derivatives 0.580 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 644.369 779 12.984 731134754010724233 731117989037773190 10483 +1 C36H40N2O6 [M + H]+ C36H41N2O6+ Alkaloids 0.982 Lysine alkaloids 0.956 Piperidine alkaloids 0.993 Organoheterocyclic compounds 1.000 Benzodioxoles 0.996 Benzodioxoles 0.996 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 597.297 779 12.985 731134761350756299 731117989079716234 10484 +1 C38H47N3O6 [M + H]+ C38H48N3O6+ Alkaloids 0.904 Tyrosine alkaloids 0.153 Piperidine alkaloids 0.153 Organic acids and derivatives 0.958 Carboxylic acids and derivatives 0.938 Amino acids, peptides, and analogues 0.836 Amino acids and derivatives 0.836 Amino acids and derivatives 0.836 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 642.355 779 12.989 731134607038116550 731117989155213714 10486 +1 C23H27NO3 [M + Na]+ C23H27NNaO3+ Alkaloids 0.893 Lysine alkaloids 0.514 Piperidine alkaloids 0.431 Benzenoids 0.939 Benzenoids 0.939 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 388.189 779 12.990 731134572011483531 731117989192962454 10487 +1 C43H58N2O6 [M + H]+ C43H59N2O6+ Alkaloids 0.789 Lysine alkaloids 0.252 Piperidine alkaloids 0.440 Organic acids and derivatives 0.958 Carboxylic acids and derivatives 0.910 Amino acids, peptides, and analogues 0.641 Amino acids and derivatives 0.641 Amino acids and derivatives 0.641 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Dialkyl ethers; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 699.437 780 12.994 731134578009338340 731117989268459934 10489 +2 C27H48O9 [M + K]+ C27H48KO9+ Fatty acids 0.998 Fatty acyl glycosides 0.941 Fatty acyl glycosides of mono- and disaccharides 0.675 Lipids and lipid-like molecules 0.983 Saccharolipids 0.779 Saccharolipids 0.779 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Saccharolipids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 555.294 780 12.995 731134583604539920 731117989306208674 10490 +1 C30H57NO9 [M + H]+ C30H58NO9+ Polyketides 0.539 Linear polyketides 0.203 Open-chain polyketides 0.261 Benzenoids 0.664 Benzene and substituted derivatives 0.528 Benzene and substituted derivatives 0.528 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Dialkyl ethers; Carboxylic acids; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 576.412 780 12.997 731134579552842223 731117989348151718 10491 +1 C22H49N4O6P [M + H]+ C22H50N4O6P+ Fatty acids 0.999 Spingolipids 0.995 Sphingoid bases 0.963 Lipids and lipid-like molecules 0.644 Sphingolipids 0.531 Phosphosphingolipids 0.578 Phosphosphingolipids 0.578 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Sphingolipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Phosphocholines; Phosphoethanolamines; Secondary alcohols; Carbonyl compounds; Amines; Phosphosphingolipids; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic salts; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 497.344 780 13.002 731134576918819279 731117989436232110 10493 +1 C24H50NO7P [M + H]+ C24H51NO7P+ Fatty acids 0.998 Glycerophospholipids 1.000 Glycerophosphocholines 0.998 Lipids and lipid-like molecules 0.971 Glycerophospholipids 0.995 Glycerophosphocholines 0.991 Lysophosphatidylcholines 0.949 1-acyl-sn-glycero-3-phosphocholines 0.948 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Phosphocholines; Lysophosphatidylcholines; 1-acyl-sn-glycero-3-phosphocholines; Secondary alcohols; Carbonyl compounds; Glycerophosphocholines; Amines; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 496.340 780 13.002 731134580005827066 731117989486563762 10494 +1 C20H18O4 [M + H]+ C20H19O4+ Shikimates and Phenylpropanoids 0.997 Lignans 0.973 Furanoid lignans 0.392 Lignans, neolignans and related compounds 0.584 Lignans, neolignans and related compounds 0.584 Organic compounds; Organoheterocyclic compounds; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 323.128 780 13.003 731134608518705899 731117989536895414 10495 +1 C17H19NO3 [M + H]+ C17H20NO3+ Alkaloids 0.997 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 286.144 780 13.004 731134581557719550 731117989578838458 10496 +1 C17H29NO [M + H]+ C17H30NO+ Fatty acids 0.990 Fatty amides 0.955 N-acyl amines 0.770 Lipids and lipid-like molecules 0.930 Fatty Acyls 0.867 Fatty amides 0.819 N-acyl amines 0.777 N-acyl amines 0.777 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 264.232 780 13.005 731134582115561993 731117989624975806 10497 +1 C20H20O5 [M + H]+ C20H21O5+ Shikimates and Phenylpropanoids 0.999 Lignans 0.976 Furofuranoid lignans 0.515 Lignans, neolignans and related compounds 0.884 Furanoid lignans 0.543 Furanoid lignans 0.543 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 2-arylbenzofuran flavonoids; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 341.140 780 13.006 731134620900291395 731117989666918850 10498 +1 C15H26O [M - H2O + H]+ C15H25+ Terpenoids 0.989 Sesquiterpenoids 0.941 Farnesane sesquiterpenoids 0.160 Lipids and lipid-like molecules 0.824 Prenol lipids 0.791 Sesquiterpenoids 0.673 Sesquiterpenoids 0.673 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Tertiary alcohols; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 205.195 780 13.006 731134580064547324 731117989704667590 10499 +1 C23H37NO2 [M + H]+ C23H38NO2+ Alkaloids 0.368 Lysine alkaloids 0.456 Piperidine alkaloids 0.688 Organoheterocyclic compounds 0.765 Piperidines 0.853 N-acylpiperidines 0.695 N-acylpiperidines 0.695 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 360.290 780 13.008 731134588293771826 731117989742416330 10500 +1 C23H29NO3 [M + H]+ C23H30NO3+ Alkaloids 0.999 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 368.222 781 13.010 731134591603077717 731117989859856854 10503 +1 C34H58N2O2 [M + H]+ C34H59N2O2+ Fatty acids 0.750 Fatty amides 0.227 Steroidal alkaloids 0.150 Lipids and lipid-like molecules 0.931 Lipids and lipid-like molecules 0.931 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 527.458 781 13.011 731134584846053920 731117989897605594 10504 +1 C23H46NO7P [M + H]+ C23H47NO7P+ Fatty acids 1.000 Glycerophospholipids 1.000 Glycerophosphoethanolamines 0.998 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.998 Amino acids, peptides, and analogues 0.983 Amino acids and derivatives 0.982 Amino acids and derivatives 0.982 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Amino acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Monoalkylamines; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Phosphoethanolamines; Lysophosphatidylethanolamines; Secondary alcohols; 1-acyl-sn-glycero-3-phosphoethanolamines; Carbonyl compounds; Glycerophosphoethanolamines; Amines; Primary amines; Alkyl phosphates; Dialkyl phosphates; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 480.309 781 13.013 731134592223834720 731117989935354334 10505 +1 C24H29NO3 [M + H]+ C24H30NO3+ Alkaloids 0.983 Lysine alkaloids 0.998 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 380.223 781 13.014 731134608795529974 731117989977297378 10506 +1 C23H31NO4 [M + H]+ C23H32NO4+ Alkaloids 0.992 Tyrosine alkaloids 0.981 Isoquinoline alkaloids 0.885 Organoheterocyclic compounds 0.712 Tetrahydroisoquinolines 0.662 Tetrahydroisoquinolines 0.662 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Tetrahydroisoquinolines; Aralkylamines; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 386.233 781 13.015 731134632484959177 731117990052794858 10508 +1 C24H31NO3 [M + H]+ C24H32NO3+ Alkaloids 0.588 Lysine alkaloids 0.168 Piperidine alkaloids 0.509 Lipids and lipid-like molecules 0.606 Fatty Acyls 0.663 Fatty amides 0.682 N-acyl amines 0.614 N-acyl amines 0.614 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 382.238 781 13.016 731134615879709463 731117990170235382 10511 +1 C21H23O4 [M + H]+ C21H24O4+ Shikimates and Phenylpropanoids 0.998 Lignans 0.756 Neolignans 0.284 Lignans, neolignans and related compounds 0.667 Lignans, neolignans and related compounds 0.667 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 2-arylbenzofuran flavonoids; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 340.168 781 13.018 731134611593130753 731117990254121470 10513 +1 C21H24O4 [M + H]+ C21H25O4+ Shikimates and Phenylpropanoids 0.999 Lignans 0.977 Furanoid lignans 0.493 Lignans, neolignans and related compounds 0.894 Lignans, neolignans and related compounds 0.894 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 2-arylbenzofuran flavonoids; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 341.175 781 13.018 731134590604833354 731117990296064514 10514 +1 C21H24O4 [M + Na]+ C21H24NaO4+ Terpenoids 0.469 Diterpenoids 0.197 Bisabolane sesquiterpenoids 0.055 Benzenoids 0.995 Benzene and substituted derivatives 0.986 Benzoic acids and derivatives 0.943 Benzoic acid esters 0.829 Benzoic acid esters 0.829 Organic compounds; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Benzoic acid esters; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 363.157 781 13.021 731134593582789218 731117990430282250 10516 +1 C22H29NO3 [M + H]+ C22H30NO3+ Alkaloids 0.919 Lysine alkaloids 0.959 Piperidine alkaloids 0.981 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 356.223 781 13.024 731134895149054653 731117990493196814 10518 +1 C28H53NO8 [M + H]+ C28H54NO8+ Alkaloids 0.535 Tyrosine alkaloids 0.102 Isoquinoline alkaloids 0.035 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.994 Dialkyl ethers 0.966 Polyethylene glycols 0.745 Organic compounds; Alkyl aryl ethers; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Dialkyl ethers; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Polyethylene glycols; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 532.385 781 13.024 731134908533078761 731117990539334162 10519 +1 C22H29NO3 [M + Na]+ C22H29NNaO3+ Alkaloids 0.941 Lysine alkaloids 0.756 Piperidine alkaloids 0.913 Organoheterocyclic compounds 0.975 Piperidines 0.929 N-acylpiperidines 0.953 N-acylpiperidines 0.953 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 378.205 782 13.025 731134910647008000 731117990577082902 10520 +1 C28H43NO4 [M + H]+ C28H44NO4+ Alkaloids 0.279 Tyrosine alkaloids 0.188 Steroidal alkaloids 0.259 Lipids and lipid-like molecules 0.559 Steroids and steroid derivatives 0.589 Steroids and steroid derivatives 0.589 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Ethers; Steroids and steroid derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 458.327 782 13.031 731134616483689250 731117990614831642 10521 +1 C19H34O3 [M + H]+ C19H35O3+ Fatty acids 0.811 Fatty acyls 0.274 Fatty alcohols 0.366 Lipids and lipid-like molecules 0.875 Fatty Acyls 0.732 Fatty Acyls 0.732 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 311.259 782 13.031 731134594673308269 731117990660968990 10522 +1 C22H35NO2 [M + H]+ C22H36NO2+ Alkaloids 0.868 Lysine alkaloids 0.497 Piperidine alkaloids 0.896 Organoheterocyclic compounds 0.939 Piperidines 0.883 N-acylpiperidines 0.906 N-acylpiperidines 0.906 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 346.274 782 13.034 731134619818160952 731117990820352546 10523 +1 C27H51NO9 [M + H]+ C27H52NO9+ Fatty acids 1.000 Spingolipids 0.794 Sphingoid bases 0.438 Organic acids and derivatives 0.983 Carboxylic acids and derivatives 0.982 Amino acids, peptides, and analogues 0.737 Amino acids and derivatives 0.740 Alpha amino acids 0.660 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Amino acids and derivatives; Monoalkylamines; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Polyols; Alpha amino acids; Amines; Primary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 534.364 782 13.035 731134626835231632 731117990866489894 10524 +1 C21H38O4 [M + H]+ C21H39O4+ Fatty acids 0.999 Glycerolipids 0.972 Monoacylglycerols 0.969 Lipids and lipid-like molecules 0.997 Fatty Acyls 0.980 Lineolic acids and derivatives 0.671 Lineolic acids and derivatives 0.671 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Glycerolipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Lineolic acids and derivatives; Carboxylic acid derivatives; Monoacylglycerols; Monocarboxylic acids and derivatives; Carboxylic acid esters; 1-monoacylglycerols; Secondary alcohols; Carbonyl compounds; Polyols; 1,2-diols; Monoradylglycerols; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 355.285 782 13.037 731134602298552974 731117990983930410 10525 +1 C18H29NO [M + H]+ C18H30NO+ Fatty acids 0.998 Fatty amides 0.996 N-acyl amines 0.983 Lipids and lipid-like molecules 0.975 Fatty Acyls 0.962 Fatty amides 0.957 N-acyl amines 0.945 N-acyl amines 0.945 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 276.233 782 13.038 731134620984177489 731117991030067758 10528 +1 C28H33NO4 [M + H]+ C28H34NO4+ Alkaloids 0.700 Lysine alkaloids 0.848 Piperidine alkaloids 0.940 Organoheterocyclic compounds 0.994 Benzodioxoles 0.982 Benzodioxoles 0.982 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 448.249 782 13.038 731134631314748338 731117991072010802 10529 +1 C18H25NO [M + H]+ C18H26NO+ Alkaloids 0.239 Lysine alkaloids 0.185 Cinnamic acid amides 0.084 Organoheterocyclic compounds 0.843 Pyrrolidines 0.852 N-acylpyrrolidines 0.665 N-acylpyrrolidines 0.665 Organic compounds; Organoheterocyclic compounds; Phenols; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 272.201 783 13.044 731134603779142297 731117991109759542 10530 +1 C30H51N7O10 [M + H]+ C30H52N7O10+ Amino acids and Peptides 0.773 Oligopeptides 0.930 Cyclic peptides 0.536 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.994 Amino acids, peptides, and analogues 0.980 Peptides 0.628 Peptides 0.628 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Acetals; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 670.377 783 13.044 731134641565627439 731117991151702586 10531 +1 C26H49NO7 [M + H]+ C26H50NO7+ Alkaloids 0.700 Tyrosine alkaloids 0.165 Phenylethylamines 0.033 Benzenoids 0.955 Phenol ethers 0.765 Phenol ethers 0.765 Organic compounds; Alkyl aryl ethers; Alcohols and polyols; Ethers; Organonitrogen compounds; Organooxygen compounds; Dialkyl ethers; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 488.359 783 13.044 731134604781580972 731117991193645630 10532 +1 C16H27NO [M + H]+ C16H28NO+ Fatty acids 0.884 Fatty amides 0.835 N-acyl amines 0.315 Organoheterocyclic compounds 0.736 Pyrrolidines 0.711 N-acylpyrrolidines 0.610 N-acylpyrrolidines 0.610 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 250.217 783 13.045 731134605364589239 731117991239782978 10533 +1 C34H42N2O4 [M + H]+ C34H43N2O4+ Alkaloids 0.268 Tyrosine alkaloids 0.068 Isoquinoline alkaloids 0.073 Organoheterocyclic compounds 0.969 Benzopyrans 0.536 1-benzopyrans 0.564 1-benzopyrans 0.564 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; 1-benzopyrans; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 543.323 783 13.046 731135263480251520 731117991285920326 10534 +1 C37H42N2O6 [M + H]+ C37H43N2O6+ Alkaloids 0.815 Tyrosine alkaloids 0.242 Isoquinoline alkaloids 0.150 Organic acids and derivatives 0.949 Carboxylic acids and derivatives 0.913 Amino acids, peptides, and analogues 0.637 Amino acids and derivatives 0.636 Amino acids and derivatives 0.636 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Dioxins; Para dioxins; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Benzodioxanes; Benzo-1,4-dioxanes; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 611.312 783 13.048 731134633067967445 731117991323669066 10535 +1 C22H26O5 [M + H]+ C22H27O5+ Shikimates and Phenylpropanoids 0.995 Lignans 0.990 Neolignans 0.803 Lignans, neolignans and related compounds 0.727 Lignans, neolignans and related compounds 0.727 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Phenylpropanes; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 371.186 783 13.050 731134649937458259 731117991361417806 10536 +1 C31H29NO6 [M + H]+ C31H30NO6+ Alkaloids 0.986 Lysine alkaloids 0.988 Piperidine alkaloids 0.999 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 512.207 783 13.051 731135335341262604 731117991403360850 10537 +1 C20H34N4O3 [M + Na]+ C20H34N4NaO3+ Amino acids and Peptides 0.540 Small peptides 0.135 Tripeptides 0.237 Organic acids and derivatives 0.958 Carboxylic acids and derivatives 0.913 Amino acids, peptides, and analogues 0.841 Amino acids and derivatives 0.832 Valine and derivatives 0.807 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Valine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 401.252 783 13.052 731135342807123754 731117991445303894 10538 +1 C24H45NO6 [M + H]+ C24H46NO6+ Alkaloids 0.784 Tyrosine alkaloids 0.080 Phenylethylamines 0.048 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.979 Dialkyl ethers 0.932 Polyethylene glycols 0.517 Organic compounds; Alkyl aryl ethers; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Dialkyl ethers; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Polyethylene glycols; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 444.333 783 13.053 731134634942821357 731117991487246938 10539 +1 C40H49N3O6 [M + H]+ C40H50N3O6+ Alkaloids 0.980 Lysine alkaloids 0.714 Piperidine alkaloids 0.912 Organoheterocyclic compounds 1.000 Benzodioxoles 0.984 Benzodioxoles 0.984 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 668.370 783 13.054 731134672343430382 731117991533384286 10540 +1 C24H33NO4 [M + H]+ C24H34NO4+ Alkaloids 0.344 Linear polyketides 0.290 Open-chain polyketides 0.144 Benzenoids 0.768 Benzene and substituted derivatives 0.561 Benzene and substituted derivatives 0.561 Organic compounds; Organoheterocyclic compounds; Ketones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 400.249 783 13.055 731134625262367597 731117991571133026 10541 +1 C24H33NO4 [M + Na]+ C24H33NNaO4+ Alkaloids 0.355 Pseudoalkaloids (transamidation) 0.165 Open-chain polyketides 0.060 Benzenoids 0.601 Benzene and substituted derivatives 0.593 Benzene and substituted derivatives 0.593 Organic compounds; Ketones; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 422.231 783 13.055 731134627586012069 731117991617270374 10542 +1 C28H37NO3 [M + H]+ C28H38NO3+ Alkaloids 0.669 Lysine alkaloids 0.952 Piperidine alkaloids 0.987 Organoheterocyclic compounds 0.999 Benzodioxoles 0.995 Benzodioxoles 0.995 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 436.285 783 13.056 731134657483011209 731117991655019114 10543 +1 C37H40N2O6 [M + H]+ C37H41N2O6+ Alkaloids 0.937 Lysine alkaloids 0.468 Piperidine alkaloids 0.829 Organoheterocyclic compounds 0.999 Benzodioxoles 0.985 Benzodioxoles 0.985 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 609.297 783 13.057 731134703087678910 731117991696962158 10544 +1 C37H40N2O6 [M + Na]+ C37H40N2NaO6+ Alkaloids 0.969 Tyrosine alkaloids 0.951 Isoquinoline alkaloids 0.766 Organic acids and derivatives 0.595 Carboxylic acids and derivatives 0.501 Amino acids, peptides, and analogues 0.502 Amino acids and derivatives 0.503 Amino acids and derivatives 0.503 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Phenols; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 631.278 783 13.058 731134661530514602 731117991743099506 10545 +1 C36H42N2O6 [M + H]+ C36H43N2O6+ Alkaloids 0.833 Lysine alkaloids 0.276 Piperidine alkaloids 0.380 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.985 Amino acids, peptides, and analogues 0.582 Amino acids and derivatives 0.581 Amino acids and derivatives 0.581 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 599.312 784 13.059 731134672955798783 731117991785042550 10546 +1 C26H52NO7P [M + H]+ C26H53NO7P+ Fatty acids 1.000 Glycerophospholipids 1.000 Glycerophosphocholines 0.998 Lipids and lipid-like molecules 0.962 Glycerophospholipids 0.998 Glycerophosphocholines 0.997 Lysophosphatidylcholines 0.942 1-acyl-sn-glycero-3-phosphocholines 0.931 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Phosphocholines; Lysophosphatidylcholines; 1-acyl-sn-glycero-3-phosphocholines; Secondary alcohols; Carbonyl compounds; Glycerophosphocholines; Amines; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 522.356 784 13.063 731134661719258293 731117991826985594 10547 +1 C36H40N2O6 [M + Na]+ C36H40N2NaO6+ Alkaloids 0.996 Tyrosine alkaloids 0.994 Isoquinoline alkaloids 0.855 Organic acids and derivatives 0.364 Carboxylic acids and derivatives 0.484 Amino acids, peptides, and analogues 0.654 Amino acids and derivatives 0.653 Amino acids and derivatives 0.653 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Phenanthrenes and derivatives; Tetralins; Alkyl aryl ethers; Phenols; Piperidines; Ethers; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Coumarans; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 619.279 784 13.064 731134634426921951 731117991868928638 10548 +1 C39H44N2O7 [M + H]+ C39H45N2O7+ Alkaloids 0.886 Tyrosine alkaloids 0.476 Piperidine alkaloids 0.282 Organic acids and derivatives 0.994 Carboxylic acids and derivatives 0.990 Amino acids, peptides, and analogues 0.687 Amino acids and derivatives 0.688 Amino acids and derivatives 0.688 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Phenylpiperidines; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 653.323 784 13.064 731134650088453214 731117991906677378 10549 +1 C38H42N2O6 [M + Na]+ C38H42N2NaO6+ Alkaloids 0.791 Tyrosine alkaloids 0.273 Piperidine alkaloids 0.264 Organic acids and derivatives 0.659 Carboxylic acids and derivatives 0.675 Amino acids, peptides, and analogues 0.601 Amino acids and derivatives 0.601 Amino acids and derivatives 0.601 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 645.294 784 13.064 731134652261102716 731117991944426118 10550 +1 C24H35NO4 [M + H]+ C24H36NO4+ Alkaloids 0.476 Lysine alkaloids 0.640 Piperidine alkaloids 0.784 Lipids and lipid-like molecules 0.682 Fatty Acyls 0.634 Fatty amides 0.543 N-acyl amines 0.585 N-acyl amines 0.585 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 402.265 784 13.066 731134686373377357 731117991986369162 10551 +1 C16H30O2 [M + H]+ C16H31O2+ Fatty acids 0.830 Fatty Acids and Conjugates 0.513 Labdane diterpenoids 0.461 Lipids and lipid-like molecules 0.895 Fatty Acyls 0.752 Fatty Acyls 0.752 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Fatty Acyls; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 255.232 784 13.067 731134634716328938 731117992024117902 10552 +2 C35H45NO9 [M + Na]+ C35H45NNaO9+ Polyketides 0.533 Pseudoalkaloids (transamidation) 0.527 Terpenoid alkaloids 0.236 Organic acids and derivatives 0.815 Carboxylic acids and derivatives 0.768 Amino acids, peptides, and analogues 0.576 Amino acids and derivatives 0.577 Amino acids and derivatives 0.577 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Dialkyl ethers; Carboxylic acid esters; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 646.297 784 13.068 731134651875226738 731117992061866642 10553 +1 C32H41N5O5 [M + Na]+ C32H41N5NaO5+ Alkaloids 0.385 Oligopeptides 0.090 Cyclic peptides 0.084 Organic acids and derivatives 0.970 Carboxylic acids and derivatives 0.936 Amino acids, peptides, and analogues 0.928 Amino acids and derivatives 0.923 Alpha amino acids and derivatives 0.660 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Diazinanes; Benzenoids; Amines; Tertiary amines; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 598.300 784 13.070 731134933489187765 731117992099615382 10554 +1 C23H35NO4 [M + H]+ C23H36NO4+ Alkaloids 0.996 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Styrenes; Alcohols and polyols; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 390.265 784 13.070 731134645051094074 731117992137364122 10555 +1 C24H35NO4 [M + Na]+ C24H35NNaO4+ Alkaloids 0.953 Lysine alkaloids 0.783 Piperidine alkaloids 0.966 Organoheterocyclic compounds 0.992 Benzodioxoles 0.512 Benzodioxoles 0.512 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 424.247 784 13.070 731134687174489429 731117992179307166 10556 +1 C28H44N6O10 [M + H]+ C28H45N6O10+ Amino acids and Peptides 0.553 Oligopeptides 0.827 Cyclic peptides 0.547 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.986 Amino acids, peptides, and analogues 0.935 Amino acids and derivatives 0.926 Alpha amino acid amides 0.700 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary alcohols; Primary carboxylic acid amides; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 625.319 784 13.071 731134731659277975 731117992217055906 10557 +1 C15H22O [M + H]+ C15H23O+ Terpenoids 0.994 Sesquiterpenoids 0.933 Humulane sesquiterpenoids 0.286 Lipids and lipid-like molecules 0.787 Prenol lipids 0.781 Sesquiterpenoids 0.729 Sesquiterpenoids 0.729 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Carbonyl compounds; Cyclic ketones; Organic oxides; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 219.175 784 13.071 731134704689903075 731117992271581862 10558 +1 C20H35NO2 [M + H]+ C20H36NO2+ Fatty acids 0.566 Pseudoalkaloids (transamidation) 0.442 Sphingoid bases 0.245 Organic nitrogen compounds 1.000 Organonitrogen compounds 1.000 Amines 0.592 Alkanolamines 0.512 1,2-aminoalcohols 0.503 Organic compounds; Alcohols and polyols; Organonitrogen compounds; Organooxygen compounds; Secondary alcohols; Carbonyl compounds; 1,2-aminoalcohols; Amines; Alkanolamines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 322.275 784 13.072 731134636545045506 731117992313524906 10559 +1 C24H29NO3 [M + H]+ C24H30NO3+ Alkaloids 0.969 Lysine alkaloids 0.996 Piperidine alkaloids 0.999 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 380.223 784 13.073 731134657654977685 731117992414188210 10561 +1 C38H42N2O6 [M + H]+ C38H43N2O6+ Alkaloids 0.994 Lysine alkaloids 0.985 Piperidine alkaloids 0.996 Organoheterocyclic compounds 1.000 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 623.312 784 13.073 731134794208934058 731117992368050862 10560 +2 C37H36ClF3N4O6 [M + H]+ C37H37ClF3N4O6+ Alkaloids 0.181 Anthranilic acid alkaloids 0.331 Benzodiazepine alkaloids 0.067 Organic acids and derivatives 0.963 Carboxylic acids and derivatives 0.961 Amino acids, peptides, and analogues 0.691 Amino acids and derivatives 0.691 Amino acids and derivatives 0.691 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Halobenzenes; Pyrimidines and pyrimidine derivatives; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Aniline and substituted anilines; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Aryl chlorides; Aryl fluorides; Carboxylic acid derivatives; Chlorobenzenes; Fluorobenzenes; Monocarboxylic acids and derivatives; Carboxylic acid esters; Diazines; Organochlorides; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Diazanaphthalenes; Benzodiazines; Chemical entities 725.237 785 13.076 731134762378360791 731117992456131254 10562 +1 C19H21NO3 [M + H]+ C19H22NO3+ Alkaloids 0.998 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 312.160 785 13.076 731134679415026977 731117992498074298 10563 +1 C33H43NO9 [M + Na]+ C33H43NNaO9+ Alkaloids 0.591 Tyrosine alkaloids 0.694 Open-chain polyketides 0.234 Organic acids and derivatives 0.945 Carboxylic acids and derivatives 0.912 Amino acids, peptides, and analogues 0.525 Amino acids and derivatives 0.525 Amino acids and derivatives 0.525 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 620.282 785 13.079 731134693562414459 731117992686817990 10568 +1 C19H41N [M + H]+ C19H42N+ Alkaloids 0.729 Pseudoalkaloids (transamidation) 0.093 Polyamines 0.146 Organic nitrogen compounds 1.000 Organonitrogen compounds 1.000 Quaternary ammonium salts 0.840 Quaternary ammonium salts 0.840 Organic compounds; Organonitrogen compounds; Quaternary ammonium salts; Amines; Organic cations; Hydrocarbon derivatives; Organopnictogen compounds; Organic nitrogen compounds; Chemical entities 284.332 785 13.090 731134657348793479 731117992766509774 10570 +1 C36H40N2O6 [M + H]+ C36H41N2O6+ Alkaloids 0.988 Lysine alkaloids 0.951 Piperidine alkaloids 0.980 Organic acids and derivatives 0.991 Carboxylic acids and derivatives 0.988 Amino acids, peptides, and analogues 0.507 Amino acids and derivatives 0.507 Amino acids and derivatives 0.507 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 597.297 785 13.090 731134894717041330 731117992808452818 10571 +1 C28H31NO6 [M + H]+ C28H32NO6+ Alkaloids 0.986 Lysine alkaloids 0.991 Piperidine alkaloids 0.999 Organoheterocyclic compounds 1.000 Benzodioxoles 0.995 Benzodioxoles 0.995 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 478.223 786 13.094 731134646712038469 731117992850395862 10572 +1 C28H31NO6 [M + Na]+ C28H31NNaO6+ Shikimates and Phenylpropanoids 0.856 Flavonoids 0.509 Chalcones 0.329 Benzenoids 0.999 Benzene and substituted derivatives 0.970 Methoxybenzenes 0.871 Dimethoxybenzenes 0.849 Dimethoxybenzenes 0.849 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl ketones; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Phenylketones; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 500.205 786 13.094 731134667348014286 731117992896533210 10573 +1 C39H48N2O7 [M + H]+ C39H49N2O7+ Polyketides 0.710 Macrolides 0.907 Open-chain polyketides 0.209 Phenylpropanoids and polyketides 0.405 Macrolides and analogues 0.548 Macrolides and analogues 0.548 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Ketones; Alcohols and polyols; Macrolides and analogues; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 657.354 786 13.094 731134677108159766 731117992946864862 10574 +1 C15H26O [M - H2O + H]+ C15H25+ Terpenoids 0.990 Sesquiterpenoids 0.948 Farnesane sesquiterpenoids 0.179 Lipids and lipid-like molecules 0.833 Prenol lipids 0.806 Sesquiterpenoids 0.696 Sesquiterpenoids 0.696 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Tertiary alcohols; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 205.195 786 13.097 731134646808507472 731117992993002210 10575 +1 C15H24O [M - H2O + H]+ C15H23+ Terpenoids 0.995 Sesquiterpenoids 0.949 Caryophyllane sesquiterpenoids 0.182 Lipids and lipid-like molecules 0.858 Prenol lipids 0.868 Sesquiterpenoids 0.615 Sesquiterpenoids 0.615 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 203.180 786 13.099 731134658602890400 731117993043333862 10576 +1 C38H47N3O6 [M + H]+ C38H48N3O6+ Alkaloids 0.984 Lysine alkaloids 0.567 Piperidine alkaloids 0.639 Organic acids and derivatives 0.991 Carboxylic acids and derivatives 0.984 Amino acids, peptides, and analogues 0.693 Amino acids and derivatives 0.692 Amino acids and derivatives 0.692 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 642.355 786 13.104 731134701527397783 731117993085276906 10577 +1 C15H27NO [M + H]+ C15H28NO+ Alkaloids 0.764 Lysine alkaloids 0.829 Piperidine alkaloids 0.801 Organoheterocyclic compounds 0.880 Piperidines 0.818 N-acylpiperidines 0.613 N-acylpiperidines 0.613 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 238.217 786 13.106 731134679540856107 731117993131414254 10578 +1 C15H27NO [M + Na]+ C15H27NNaO+ Alkaloids 0.522 Lysine alkaloids 0.867 Piperidine alkaloids 0.900 Benzenoids 0.706 Benzene and substituted derivatives 0.781 Benzene and substituted derivatives 0.781 Organic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 260.199 786 13.106 731134679670879534 731117993169162994 10579 +1 C30H39NO4 [M + H]+ C30H40NO4+ Amino acids and Peptides 0.980 Cyclic polyketides 0.671 3-Decalinoyltetramic acids 0.802 Benzenoids 0.743 Benzene and substituted derivatives 0.698 Benzene and substituted derivatives 0.698 Organic compounds; Organoheterocyclic compounds; Ketones; Enols; Lactams; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Pyrrolidones; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Pyrrolidine-2-ones; Pyrrolidine-3-ones; Cyclic ketones; Vinylogous acids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 478.296 786 13.107 731134690613818714 731117993206911734 10580 +1 C17H25NO [M + H]+ C17H26NO+ Alkaloids 0.965 Lysine alkaloids 0.936 Piperidine alkaloids 0.893 Benzenoids 0.979 Phenols 0.930 1-hydroxy-2-unsubstituted benzenoids 0.916 1-hydroxy-2-unsubstituted benzenoids 0.916 Organic compounds; Organoheterocyclic compounds; Phenols; Piperidines; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Benzenoids; Amines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 260.201 787 13.110 731134705461655039 731117993328546558 10583 +1 C17H25NO [M + Na]+ C17H25NNaO+ Amino acids and Peptides 0.158 Pseudoalkaloids (transamidation) 0.084 Phenylalanine-derived alkaloids 0.088 Benzenoids 0.980 Benzene and substituted derivatives 0.929 Anilides 0.511 Anilides 0.511 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Anilides; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 282.184 787 13.111 731134659303339173 731117993366295298 10584 +1 C19H29NO [M + H]+ C19H30NO+ Alkaloids 0.777 Lysine alkaloids 0.354 Piperidine alkaloids 0.657 Organoheterocyclic compounds 0.894 Piperidines 0.656 N-acylpiperidines 0.655 N-acylpiperidines 0.655 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 288.233 787 13.111 731134651816506473 731117993408238342 10585 +1 C23H30O4 [M + H]+ C23H31O4+ Terpenoids 0.787 Meroterpenoids 0.478 Cannabinoids 0.390 Benzenoids 0.989 Benzene and substituted derivatives 0.956 Benzoic acids and derivatives 0.890 Hydroxybenzoic acid derivatives 0.658 Hydroxybenzoic acid derivatives 0.658 Organic compounds; Phenols; Benzoic acids and derivatives; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Monocarboxylic acids and derivatives; Carboxylic acids; Hydroxybenzoic acid derivatives; Benzene and substituted derivatives; Benzenoids; Benzoic acids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 371.222 787 13.113 731134702508864942 731117993450181386 10586 +1 C25H33NO4 [M + H]+ C25H34NO4+ Polyketides 0.178 Coumarins 0.320 Simple coumarins 0.140 Organoheterocyclic compounds 0.896 Benzopyrans 0.596 1-benzopyrans 0.614 1-benzopyrans 0.614 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 412.249 787 13.114 731134675669513483 731117993492124430 10587 +1 C37H58N2O4 [M + H]+ C37H59N2O4+ Alkaloids 0.706 Linear polyketides 0.235 Piperidine alkaloids 0.466 Benzenoids 0.817 Benzene and substituted derivatives 0.709 Benzene and substituted derivatives 0.709 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 595.448 787 13.115 731134672716723449 731117993529873170 10588 +1 C33H45NO4 [M + H]+ C33H46NO4+ Alkaloids 0.263 Tyrosine alkaloids 0.557 Isoquinoline alkaloids 0.537 Organoheterocyclic compounds 0.968 Benzodioxoles 0.811 Benzodioxoles 0.811 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzenoids; Amines; Aralkylamines; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 520.343 787 13.118 731134770783746059 731117993571816214 10589 +1 C43H60N2O6 [M + H]+ C43H61N2O6+ Alkaloids 0.879 Lysine alkaloids 0.668 Piperidine alkaloids 0.932 Organoheterocyclic compounds 0.998 Benzodioxoles 0.901 Benzodioxoles 0.901 Organic compounds; Organoheterocyclic compounds; Styrenes; Ketones; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 701.453 787 13.119 731134681017251126 731117993609564954 10590 +1 C24H37NO4 [M + H]+ C24H38NO4+ Alkaloids 0.453 Lysine alkaloids 0.515 Piperidine alkaloids 0.790 Lipids and lipid-like molecules 0.784 Fatty Acyls 0.812 Fatty amides 0.783 N-acyl amines 0.785 N-acyl amines 0.785 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 404.280 787 13.120 731134728211560039 731117993668285214 10591 +1 C28H38O4 [M + Na]+ C28H38NaO4+ Fatty acids 0.983 Glycerolipids 0.787 Diacylglycerols 0.258 Lipids and lipid-like molecules 0.986 Fatty Acyls 0.942 Fatty acid esters 0.929 Fatty acid esters 0.929 Organic compounds; Lipids and lipid-like molecules; Glycerolipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 461.267 787 13.121 731134763678595054 731117993760559910 10593 +1 C25H33NO4 [M + Na]+ C25H33NNaO4+ Alkaloids 0.359 Coumarins 0.290 Simple coumarins 0.190 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Ethers 0.597 Alkyl aryl ethers 0.643 Alkyl aryl ethers 0.643 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Prenol lipids; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 434.231 787 13.122 731134898861013726 731117993798308650 10594 +2 C20H28FN5 [M + K]+ C20H28FKN5+ Alkaloids 0.826 Pseudoalkaloids (transamidation) 0.187 Tricyclic guanidine alkaloids 0.037 Organoheterocyclic compounds 0.990 Triazines 0.808 Aminotriazines 0.866 1,3,5-triazine-2,4-diamines 0.635 1,3,5-triazine-2,4-diamines 0.635 Organic compounds; Organoheterocyclic compounds; Triazines; Organohalogen compounds; Organonitrogen compounds; Aryl fluorides; Organofluorides; Aminotriazines; Amines; Tertiary amines; Aryl halides; N-aliphatic s-triazines; 1,3,5-triazines; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic nitrogen compounds; 1,3,5-triazine-2,4-diamines; Chemical entities 396.194 787 13.122 731134733169227450 731117993836057390 10595 +1 C18H29NO [M + H]+ C18H30NO+ Fatty acids 0.979 Fatty amides 0.962 N-acyl amines 0.838 Lipids and lipid-like molecules 0.831 Fatty Acyls 0.734 Fatty amides 0.748 N-acyl amines 0.753 N-acyl amines 0.753 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 276.233 787 13.123 731134680602015024 731117993878000434 10596 +2 C24H26ClN5O3 [M + H]+ C24H27ClN5O3+ Amino acids and Peptides 0.908 Oligopeptides 0.256 Cyclamides 0.008 Organic acids and derivatives 0.991 Carboxylic acids and derivatives 0.983 Amino acids, peptides, and analogues 0.846 Amino acids and derivatives 0.843 Alpha amino acids and derivatives 0.618 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Halobenzenes; Alpha amino acids and derivatives; Lactams; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Aryl chlorides; Carboxylic acid derivatives; Chlorobenzenes; Organochlorides; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 468.181 787 13.124 731134746242873132 731117993915749174 10597 +1 C24H38N2O3 [M + H]+ C24H39N2O3+ Alkaloids 0.434 Lysine alkaloids 0.356 Piperidine alkaloids 0.604 Lipids and lipid-like molecules 0.835 Fatty Acyls 0.855 Fatty amides 0.839 N-acyl amines 0.816 N-acyl amines 0.816 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 403.296 788 13.126 731134925717142391 731117993961886522 10598 +1 C21H34O3 [M + H]+ C21H35O3+ Fatty acids 0.999 Glycerolipids 0.983 Monoacylglycerols 0.944 Lipids and lipid-like molecules 0.995 Fatty Acyls 0.966 Lineolic acids and derivatives 0.525 Lineolic acids and derivatives 0.525 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Glycerolipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Lineolic acids and derivatives; Carboxylic acid derivatives; Monoacylglycerols; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Monoradylglycerols; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 335.259 788 13.127 731134685215749442 731117994083521350 10601 +2 C19H34N2O3 [M + Na]+ C19H34N2NaO3+ Alkaloids 0.523 Lysine alkaloids 0.143 Piperidine alkaloids 0.102 Lipids and lipid-like molecules 0.705 Fatty Acyls 0.706 Fatty amides 0.688 N-acyl amines 0.701 N-acyl amines 0.701 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Amines; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 361.247 788 13.127 731134693000377703 731117994125464394 10602 +1 C22H31NO3 [M + Na]+ C22H31NNaO3+ Alkaloids 0.889 Lysine alkaloids 0.970 Piperidine alkaloids 0.986 Organoheterocyclic compounds 0.998 Benzodioxoles 0.990 Benzodioxoles 0.990 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 380.220 788 13.127 731134693461751154 731117994171601742 10603 +1 C26H37NO4 [M + H]+ C26H38NO4+ Alkaloids 0.605 Lysine alkaloids 0.743 Piperidine alkaloids 0.893 Lipids and lipid-like molecules 0.632 Fatty Acyls 0.633 Fatty amides 0.535 N-acyl amines 0.610 N-acyl amines 0.610 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 428.280 788 13.128 731134696192243077 731117994213544786 10604 +1 C38H55N3O4 [M + H]+ C38H56N3O4+ Alkaloids 0.382 Pseudoalkaloids (transamidation) 0.346 Open-chain polyketides 0.172 Organic acids and derivatives 0.829 Carboxylic acids and derivatives 0.822 Amino acids, peptides, and analogues 0.605 Amino acids and derivatives 0.600 Amino acids and derivatives 0.600 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Ketones; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Secondary alcohols; Carbonyl compounds; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 618.429 788 13.128 731134701141521805 731117994263876438 10605 +1 C20H27NO [M + H]+ C20H28NO+ Alkaloids 0.733 Lysine alkaloids 0.786 Piperidine alkaloids 0.653 Organoheterocyclic compounds 0.977 Piperidines 0.964 N-acylpiperidines 0.957 N-acylpiperidines 0.957 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 298.217 788 13.131 731134708888401413 731117994305819482 10606 +1 C30H44N2O4 [M + H]+ C30H45N2O4+ Amino acids and Peptides 0.218 Linear polyketides 0.403 Piperidine alkaloids 0.259 Lipids and lipid-like molecules 0.856 Fatty Acyls 0.803 Fatty amides 0.823 N-acyl amines 0.829 N-acyl amines 0.829 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 497.338 788 13.133 731134711992186388 731117994364539742 10607 +1 C15H17NO4 [M + H]+ C15H18NO4+ Shikimates and Phenylpropanoids 0.552 Coumarins 0.421 Simple coumarins 0.418 Organoheterocyclic compounds 0.993 Benzodioxoles 0.685 Benzodioxoles 0.685 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzenoids; N-acylpyrrolidines; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 276.124 788 13.134 731134701590312353 731117994402288482 10608 +1 C22H31NO3 [M + H]+ C22H32NO3+ Alkaloids 0.338 Lysine alkaloids 0.159 Piperidine alkaloids 0.398 Lipids and lipid-like molecules 0.807 Fatty Acyls 0.852 Fatty amides 0.808 N-acyl amines 0.732 N-acyl amines 0.732 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 358.238 788 13.135 731134705012864490 731117994456814438 10609 +1 C36H44N2O4 [M + H]+ C36H45N2O4+ Alkaloids 0.888 Ornithine alkaloids 0.151 Isoquinoline alkaloids 0.069 Organic acids and derivatives 0.568 Carboxylic acids and derivatives 0.631 Amino acids, peptides, and analogues 0.567 Amino acids and derivatives 0.565 Amino acids and derivatives 0.565 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Benzopyrans; Alkyl aryl ethers; Phenols; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; 1-benzopyrans; N-alkylpyrrolidines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 569.339 788 13.138 731134741775939327 731117994502951786 10610 +1 C25H34O3 [M + H]+ C25H35O3+ Terpenoids 0.991 Apocarotenoids 0.537 Apocarotenoids (β-) 0.338 Lipids and lipid-like molecules 0.977 Fatty Acyls 0.727 Fatty acids and conjugates 0.753 Medium-chain fatty acids 0.678 Medium-chain fatty acids 0.678 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Branched fatty acids; Unsaturated fatty acids; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Medium-chain fatty acids; Cyclic ketones; Methyl-branched fatty acids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 383.259 788 13.141 731134753792620413 731117994544894830 10611 +1 C23H35NO [M + H]+ C23H36NO+ Fatty acids 0.580 Lysine alkaloids 0.631 Piperidine alkaloids 0.711 Organoheterocyclic compounds 0.919 Piperidines 0.905 N-acylpiperidines 0.903 N-acylpiperidines 0.903 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 342.280 788 13.141 731135871453009579 731117994591032178 10612 +1 C16H27NO [M + H]+ C16H28NO+ Fatty acids 0.998 Fatty amides 0.996 N-acyl amines 0.987 Lipids and lipid-like molecules 0.923 Fatty Acyls 0.924 Fatty amides 0.911 N-acyl amines 0.929 N-acyl amines 0.929 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 250.217 789 13.142 731134702571779512 731117994632975222 10613 +1 C24H35NO4 [M + H]+ C24H36NO4+ Alkaloids 0.801 Lysine alkaloids 0.911 Piperidine alkaloids 0.924 Organoheterocyclic compounds 0.999 Benzodioxoles 0.994 Benzodioxoles 0.994 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 402.265 789 13.142 731134729075586689 731117994670723962 10614 +1 C24H35NO4 [M + Na]+ C24H35NNaO4+ Alkaloids 0.987 Lysine alkaloids 0.974 Piperidine alkaloids 0.981 Organoheterocyclic compounds 0.999 Benzodioxoles 0.988 Benzodioxoles 0.988 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 424.247 789 13.143 731134703217702345 731117994712667006 10615 +1 C15H30N6O4 [M + H]+ C15H31N6O4+ Amino acids and Peptides 0.418 Small peptides 0.246 Tripeptides 0.581 Lipids and lipid-like molecules 0.538 Fatty Acyls 0.562 Fatty Acyls 0.562 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 359.242 789 13.143 731134719281886764 731117994750415746 10616 +1 C23H31NO3 [M + H]+ C23H32NO3+ Alkaloids 0.993 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 370.238 789 13.146 731134740463122163 731117994788164486 10617 +1 C20H18O4 [M + H]+ C20H19O4+ Shikimates and Phenylpropanoids 0.996 Lignans 0.965 Furanoid lignans 0.381 Lignans, neolignans and related compounds 0.543 Lignans, neolignans and related compounds 0.543 Organic compounds; Organoheterocyclic compounds; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 323.129 789 13.156 731134755529062292 731117994830107530 10618 +1 C38H42N2O6 [M + Na]+ C38H42N2NaO6+ Alkaloids 0.776 Tyrosine alkaloids 0.358 Isoquinoline alkaloids 0.256 Organic acids and derivatives 0.612 Carboxylic acids and derivatives 0.632 Amino acids, peptides, and analogues 0.594 Amino acids and derivatives 0.595 Amino acids and derivatives 0.595 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 645.294 790 13.172 731134758918059946 731117994872050574 10619 +2 C21H26O5 [M + H3N + H]+ C21H30NO5+ Terpenoids 0.951 Sesquiterpenoids 0.661 Simple coumarins 0.052 Lipids and lipid-like molecules 0.914 Prenol lipids 0.906 Monoterpenoids 0.799 Aromatic monoterpenoids 0.721 Aromatic monoterpenoids 0.721 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Aromatic monoterpenoids; Alkyl aryl ethers; Phenols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Monoterpenoids; Bicyclic monoterpenoids; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 376.212 791 13.178 731134703519692241 731117994913993618 10620 +3 C22H22N4O [M + Na]+ C22H22N4NaO+ Alkaloids 0.756 Tryptophan alkaloids 0.300 Carboline alkaloids 0.063 Lipids and lipid-like molecules 0.535 Prenol lipids 0.677 Monoterpenoids 0.715 Aromatic monoterpenoids 0.657 Aromatic monoterpenoids 0.657 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Aromatic monoterpenoids; Pyridines and derivatives; Prenol lipids; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Monoterpenoids; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 381.168 791 13.178 731134759719172023 731117994951742358 10621 +1 C24H31NO3 [M + H]+ C24H32NO3+ Alkaloids 0.138 Fatty amides 0.116 Piperidine alkaloids 0.248 Lipids and lipid-like molecules 0.775 Fatty Acyls 0.782 Fatty amides 0.734 N-acyl amines 0.681 N-acyl amines 0.681 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 382.238 791 13.179 731134755617142687 731117994993685402 10622 +1 C23H33NO5 [M + H]+ C23H34NO5+ Alkaloids 0.913 Tyrosine alkaloids 0.548 Isoquinoline alkaloids 0.068 Benzenoids 0.990 Phenols 0.704 Benzenediols 0.647 Catechols 0.725 Catechols 0.725 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Catechols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Benzenediols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 404.244 791 13.179 731134705436489205 731117995035628446 10623 +1 C40H46N2O8 [M + H]+ C40H47N2O8+ Alkaloids 0.662 Tyrosine alkaloids 0.116 Isoquinoline alkaloids 0.054 Organoheterocyclic compounds 0.984 Benzopyrans 0.834 1-benzopyrans 0.844 1-benzopyrans 0.844 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Phenols; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 683.333 791 13.180 731134721538422342 731117995081765794 10624 +1 C21H39NO2 [M + H]+ C21H40NO2+ Fatty acids 0.999 Fatty amides 0.930 N-acyl amines 0.538 Lipids and lipid-like molecules 0.933 Fatty Acyls 0.920 Fatty amides 0.886 N-acyl amines 0.920 N-acyl amines 0.920 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 338.306 791 13.180 731134703830070752 731117995123708838 10625 +1 C40H49N3O6 [M + H]+ C40H50N3O6+ Alkaloids 0.985 Lysine alkaloids 0.902 Piperidine alkaloids 0.967 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.996 Amino acids, peptides, and analogues 0.524 Amino acids and derivatives 0.525 Amino acids and derivatives 0.525 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 668.370 791 13.181 731134732594607789 731117995174040490 10626 +1 C15H23NO [M + H]+ C15H24NO+ Fatty acids 0.818 Fatty amides 0.708 N-acyl amines 0.397 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.987 Carboxylic acid derivatives 0.981 Carboxylic acid amides 0.975 Tertiary carboxylic acid amides 0.643 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 234.186 791 13.181 731134709072950800 731117995211789230 10627 +1 C36H40N2O6 [M + H]+ C36H41N2O6+ Alkaloids 0.940 Tyrosine alkaloids 0.193 Piperidine alkaloids 0.285 Organic acids and derivatives 0.966 Carboxylic acids and derivatives 0.949 Amino acids, peptides, and analogues 0.721 Amino acids and derivatives 0.721 Amino acids and derivatives 0.721 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 597.297 791 13.183 731134774344710191 731117995253732274 10628 +1 C38H47N3O6 [M + H]+ C38H48N3O6+ Alkaloids 0.875 Tyrosine alkaloids 0.171 Isoquinoline alkaloids 0.091 Organic acids and derivatives 0.970 Carboxylic acids and derivatives 0.953 Amino acids, peptides, and analogues 0.914 Amino acids and derivatives 0.913 Amino acids and derivatives 0.913 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 642.355 792 13.192 731134960831855782 731117995291481014 10629 +1 C26H35NO5 [M + Na]+ C26H35NNaO5+ Alkaloids 0.414 Tyrosine alkaloids 0.455 Isoquinoline alkaloids 0.560 Benzenoids 0.986 Phenol ethers 0.937 Anisoles 0.894 Anisoles 0.894 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 464.241 792 13.192 731134713451804191 731117995329229754 10630 +1 C16H29NO [M + H]+ C16H30NO+ Fatty acids 0.993 Fatty amides 0.988 Primary amides 0.860 Lipids and lipid-like molecules 0.647 Fatty Acyls 0.621 Fatty amides 0.581 Fatty amides 0.581 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 252.232 792 13.193 731134713653130794 731117995371172798 10631 +1 C21H37NO9 [M + H]+ C21H38NO9+ Alkaloids 0.610 Tyrosine alkaloids 0.272 Sphingoid bases 0.103 Organoheterocyclic compounds 0.756 Benzodioxoles 0.515 Benzodioxoles 0.515 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Monoalkylamines; Acetals; Secondary alcohols; Carbonyl compounds; Polyols; Benzenoids; Amines; Primary amines; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 448.252 792 13.195 731134720330462776 731117995413115842 10632 +1 C40H50N2O8 [M + H]+ C40H51N2O8+ Amino acids and Peptides 0.419 Macrolides 0.156 Cytochalasan alkaloids 0.067 Organic acids and derivatives 0.988 Carboxylic acids and derivatives 0.967 Amino acids, peptides, and analogues 0.642 Amino acids and derivatives 0.638 Alpha amino acids and derivatives 0.682 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 687.365 792 13.195 731134948769037390 731117995455058886 10633 +1 C18H27NO [M + H]+ C18H28NO+ Amino acids and Peptides 0.179 Fatty amides 0.238 Cinnamic acid amides 0.240 Benzenoids 0.608 Benzene and substituted derivatives 0.618 Benzene and substituted derivatives 0.618 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 274.217 792 13.195 731134734612068036 731117995530556362 10634 +1 C26H45NO2 [M + H]+ C26H46NO2+ Fatty acids 0.753 Fatty amides 0.743 N-acyl amines 0.572 Benzenoids 0.989 Phenols 0.976 Benzenediols 0.911 Catechols 0.918 N-acyldopamines 0.696 Organic compounds; Phenols; Catechols; Catecholamines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Benzenediols; Secondary carboxylic acid amides; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; N-acyldopamines; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 404.353 792 13.203 731134721299347010 731117995572499406 10635 +1 C15H26O [M - H2O + H]+ C15H25+ Terpenoids 0.986 Sesquiterpenoids 0.934 Farnesane sesquiterpenoids 0.171 Lipids and lipid-like molecules 0.814 Prenol lipids 0.781 Sesquiterpenoids 0.652 Sesquiterpenoids 0.652 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Tertiary alcohols; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 205.195 792 13.204 731134948894866521 731117995647996882 10636 +1 C32H40N2O4 [M + H]+ C32H41N2O4+ Alkaloids 0.613 Ornithine alkaloids 0.105 Piperidine alkaloids 0.052 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.937 Alkyl aryl ethers 0.858 Alkyl aryl ethers 0.858 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 517.307 792 13.205 731134776211175482 731117995694134230 10637 +1 C22H35NO2 [M + H]+ C22H36NO2+ Fatty acids 0.987 Fatty amides 0.882 N-acyl ethanolamines (endocannabinoids) 0.683 Lipids and lipid-like molecules 0.774 Fatty Acyls 0.692 Fatty amides 0.711 N-acyl amines 0.594 N-acyl amines 0.594 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 346.274 792 13.207 731134725262964305 731117995736077274 10638 +1 C14H8N4O2 [M + K]+ C14H8KN4O2+ Alkaloids 0.949 Anthranilic acid alkaloids 0.108 Pyridine alkaloids 0.103 Organoheterocyclic compounds 0.999 Pyridines and derivatives 0.836 Pyridines and derivatives 0.836 Organic compounds; Organoheterocyclic compounds; Furans; Pyridines and derivatives; Organonitrogen compounds; Organooxygen compounds; Diazines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 303.028 792 13.208 731134759811446720 731117995811574754 10640 +1 C22H31NO3 [M + Na]+ C22H31NNaO3+ Alkaloids 0.722 Lysine alkaloids 0.867 Piperidine alkaloids 0.934 Organoheterocyclic compounds 0.999 Benzodioxoles 0.996 Benzodioxoles 0.996 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 380.221 793 13.209 731134729046226551 731117995849323494 10641 +1 C22H33NO3 [M + H]+ C22H34NO3+ Alkaloids 0.341 Lysine alkaloids 0.238 Piperidine alkaloids 0.517 Lipids and lipid-like molecules 0.841 Fatty Acyls 0.861 Fatty amides 0.856 N-acyl amines 0.835 N-acyl amines 0.835 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 360.254 793 13.210 731134729260136077 731117995891266538 10642 +1 C37H40N2O6 [M + H]+ C37H41N2O6+ Alkaloids 0.784 Tyrosine alkaloids 0.331 Piperidine alkaloids 0.330 Organoheterocyclic compounds 0.997 Benzodioxoles 0.951 Benzodioxoles 0.951 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 609.297 793 13.213 731135036396437276 731117995970958322 10644 +1 C34H42N2O4 [M + H]+ C34H43N2O4+ Alkaloids 0.550 Tyrosine alkaloids 0.064 Isoquinoline alkaloids 0.064 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.926 Alkyl aryl ethers 0.834 Alkyl aryl ethers 0.834 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 543.323 793 13.213 731134785530919034 731117996017095670 10645 +1 C15H17NO4 [M + H]+ C15H18NO4+ Alkaloids 0.221 Coumarins 0.195 Simple coumarins 0.122 Benzenoids 0.925 Benzenoids 0.925 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzenoids; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 276.124 793 13.214 731134738244335318 731117996054844410 10646 +1 C22H31NO3 [M + H]+ C22H32NO3+ Alkaloids 0.797 Lysine alkaloids 0.871 Piperidine alkaloids 0.947 Organoheterocyclic compounds 1.000 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 358.238 793 13.216 731134739267745505 731117996096787454 10647 +1 C28H31NO6 [M + H]+ C28H32NO6+ Alkaloids 0.991 Lysine alkaloids 0.993 Piperidine alkaloids 0.999 Organoheterocyclic compounds 1.000 Benzodioxoles 0.996 Benzodioxoles 0.996 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 478.223 793 13.219 731134956788546703 731117996138730498 10648 +1 C46H58N2O6 [M + H]+ C46H59N2O6+ Alkaloids 0.996 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 735.437 793 13.219 731134746486142774 731117996176479238 10649 +1 C22H37NO2 [M + H]+ C22H38NO2+ Fatty acids 0.999 Fatty amides 0.986 N-acyl ethanolamines (endocannabinoids) 0.954 Lipids and lipid-like molecules 0.941 Fatty Acyls 0.906 Fatty amides 0.892 N-acyl amines 0.862 N-acyl amines 0.862 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acylethanolamines; Secondary carboxylic acid amides; Carbonyl compounds; 1,2-aminoalcohols; Alkanolamines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 348.290 793 13.220 731134737824904907 731117996218422282 10650 +1 C30H50N2O3 [M + H]+ C30H51N2O3+ Alkaloids 0.816 Lysine alkaloids 0.866 Piperidine alkaloids 0.963 Organoheterocyclic compounds 0.981 Piperidines 0.972 N-acylpiperidines 0.964 N-acylpiperidines 0.964 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 487.390 793 13.221 731134747278866252 731117996302308366 10651 +2 C38H36N4O7 [M + K]+ C38H36KN4O7+ Alkaloids 0.849 Tryptophan alkaloids 0.611 Pyrroloquinoline alkaloids 0.159 Organoheterocyclic compounds 0.976 Indoles and derivatives 0.451 Indoles 0.537 Indoles 0.537 Organic compounds; Organoheterocyclic compounds; Pyrroles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Indoles; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 699.222 793 13.225 731135771569853145 731117996344251410 10653 +1 C36H40N2O6 [M + H]+ C36H41N2O6+ Alkaloids 0.992 Lysine alkaloids 0.983 Piperidine alkaloids 0.996 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 597.297 794 13.228 731134827020974439 731117996394583062 10654 +6 C36H40N2O6 [M + K]+ C36H40KN2O6+ Alkaloids 0.375 Macrolides 0.591 Open-chain polyketides 0.229 Benzenoids 0.661 Benzene and substituted derivatives 0.557 Benzene and substituted derivatives 0.557 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 635.252 794 13.230 731134743764039453 731117996432331802 10655 +1 C36H40N2O6 [M + Na]+ C36H40N2NaO6+ Alkaloids 0.984 Tyrosine alkaloids 0.991 Isoquinoline alkaloids 0.857 Organic acids and derivatives 0.452 Carboxylic acids and derivatives 0.463 Amino acids, peptides, and analogues 0.503 Amino acids and derivatives 0.502 Amino acids and derivatives 0.502 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Ketones; Alkyl aryl ethers; Piperidines; Ethers; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 619.279 794 13.232 731134746712635201 731117996478469150 10656 +1 C25H33NO4 [M + H]+ C25H34NO4+ Shikimates and Phenylpropanoids 0.580 Coumarins 0.515 Simple coumarins 0.165 Organoheterocyclic compounds 0.979 Benzopyrans 0.839 1-benzopyrans 0.853 1-benzopyrans 0.853 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzenoids; Amines; 1-benzopyrans; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 412.249 794 13.235 731134747626993496 731117996562355238 10658 +1 C22H29NO3 [M + H]+ C22H30NO3+ Alkaloids 0.546 Lysine alkaloids 0.315 Piperidine alkaloids 0.640 Lipids and lipid-like molecules 0.633 Fatty Acyls 0.668 Fatty amides 0.683 N-acyl amines 0.623 N-acyl amines 0.623 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 356.222 794 13.238 731134791570716807 731117996608492586 10659 +1 C22H29NO3 [M + K]+ C22H29KNO3+ Alkaloids 0.835 Pseudoalkaloids (transamidation) 0.367 Simple indole alkaloids 0.357 Benzenoids 0.903 Benzene and substituted derivatives 0.584 Benzene and substituted derivatives 0.584 Organic compounds; Organoheterocyclic compounds; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 394.179 794 13.238 731134793110026386 731117996683990066 10661 +1 C25H33NO4 [M + Na]+ C25H33NNaO4+ Alkaloids 0.514 Coumarins 0.224 Simple coumarins 0.174 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Ethers 0.693 Alkyl aryl ethers 0.697 Alkyl aryl ethers 0.697 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 434.231 794 13.238 731134777146505286 731117996763681850 10663 +1 C24H36N2O3 [M + H]+ C24H37N2O3+ Alkaloids 0.293 Lysine alkaloids 0.129 Piperidine alkaloids 0.305 Lipids and lipid-like molecules 0.782 Fatty Acyls 0.795 Fatty amides 0.814 N-acyl amines 0.792 N-acyl amines 0.792 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 401.281 794 13.242 731134780267067480 731117996801430590 10664 +1 C30H42N2O2 [M + H]+ C30H43N2O2+ Amino acids and Peptides 0.143 Steroids 0.084 Macrocyclic tetramic acids 0.053 Lipids and lipid-like molecules 0.679 Steroids and steroid derivatives 0.554 Steroids and steroid derivatives 0.554 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 463.333 795 13.244 731134824567306566 731117996843373634 10665 +1 C18H24O3 [M + H]+ C18H25O3+ Terpenoids 0.826 Meroterpenoids 0.614 Tetraketide meroterpenoids 0.169 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbonyl compounds 0.661 Aldehydes 0.318 Hydroxybenzaldehydes 0.559 Organic compounds; Lipids and lipid-like molecules; Phenols; Prenol lipids; Organic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydroxybenzaldehydes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 289.180 795 13.246 731134827721423221 731117996923065418 10667 +1 C19H24O3 [M + H]+ C19H25O3+ Terpenoids 0.968 Diterpenoids 0.706 Abeoabietane diterpenoids 0.340 Benzenoids 0.979 Phenanthrenes and derivatives 0.604 Phenanthrenes and derivatives 0.604 Organic compounds; Lipids and lipid-like molecules; Phenanthrenes and derivatives; Tetralins; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 301.181 795 13.251 731134784104855662 731117996965008462 10668 +1 C29H42N2O4 [M + H]+ C29H43N2O4+ Alkaloids 0.899 Lysine alkaloids 0.969 Piperidine alkaloids 0.991 Organoheterocyclic compounds 1.000 Benzodioxoles 0.990 Benzodioxoles 0.990 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 483.322 795 13.252 731134860906756708 731117997027923026 10669 +1 C16H22O4 [M + H]+ C16H23O4+ Polyketides 0.385 Phenolic acids (C6-C1) 0.258 Simple phenolic acids 0.315 Benzenoids 0.997 Benzene and substituted derivatives 0.980 Benzoic acids and derivatives 0.982 Benzoic acid esters 0.937 Benzoic acid esters 0.937 Organic compounds; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Benzoic acid esters; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 279.160 795 13.255 731134751485753202 731117997065671766 10670 +1 C23H29NO3 [M + H]+ C23H30NO3+ Alkaloids 0.999 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 368.223 795 13.256 731134835392805333 731117997166335066 10671 +1 C32H41N5O5 [M + Na]+ C32H41N5NaO5+ Alkaloids 0.557 Peptide alkaloids 0.135 Indole diketopiperazine alkaloids (L-Trp, L-Pro) 0.050 Organic acids and derivatives 0.990 Carboxylic acids and derivatives 0.981 Amino acids, peptides, and analogues 0.976 Amino acids and derivatives 0.974 Alpha amino acid amides 0.591 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Alpha amino acid amides; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 598.300 796 13.259 731134766031599611 731117997287969890 10674 +1 C17H24O3 [M + H]+ C17H25O3+ Terpenoids 0.993 Sesquiterpenoids 0.934 Valerenane sesquiterpenoids 0.234 Lipids and lipid-like molecules 0.878 Prenol lipids 0.865 Terpene lactones 0.648 Terpene lactones 0.648 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Terpene lactones; Sesquiterpenoids; Carbonyl compounds; Furanones; Dihydrofurans; Butenolides; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 277.180 796 13.259 731134872625642102 731117997212472414 10673 +1 C38H47N3O6 [M + H]+ C38H48N3O6+ Alkaloids 0.993 Lysine alkaloids 0.258 Piperidine alkaloids 0.201 Organic acids and derivatives 0.985 Carboxylic acids and derivatives 0.974 Amino acids, peptides, and analogues 0.921 Amino acids and derivatives 0.920 Amino acids and derivatives 0.920 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 642.355 796 13.260 731134898252839635 731117997329912934 10676 +1 C46H60N2O6 [M + H]+ C46H61N2O6+ Alkaloids 0.995 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 737.453 796 13.263 731134793693034653 731117997367661674 10677 +1 C23H29NO3 [M + Na]+ C23H29NNaO3+ Alkaloids 0.531 Pseudoalkaloids (transamidation) 0.168 Cytochalasan alkaloids 0.134 Benzenoids 0.595 Benzenoids 0.595 Organic compounds; Organoheterocyclic compounds; Ketones; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 390.205 796 13.263 731134767159867396 731117997405410414 10678 +1 C15H31NO [M + H]+ C15H32NO+ Fatty acids 1.000 Fatty amides 0.999 Primary amides 0.998 Lipids and lipid-like molecules 0.942 Fatty Acyls 0.954 Fatty amides 0.951 N-acyl amines 0.540 N-acyl amines 0.540 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Primary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 242.248 796 13.264 731134793915332776 731117997447353458 10679 +1 C32H38N2O4 [M + H]+ C32H39N2O4+ Amino acids and Peptides 0.456 Linear polyketides 0.089 Piperidine alkaloids 0.055 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.950 Alkyl aryl ethers 0.687 Alkyl aryl ethers 0.687 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 515.291 796 13.265 731134816665237774 731117997556405366 10680 +1 C31H44N2O4 [M + H]+ C31H45N2O4+ Alkaloids 0.701 Lysine alkaloids 0.456 Piperidine alkaloids 0.880 Organoheterocyclic compounds 0.997 Piperidines 0.970 N-acylpiperidines 0.967 N-acylpiperidines 0.967 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 509.338 796 13.267 731134915407543082 731117997598348410 10683 +1 C31H41NO5 [M + H]+ C31H42NO5+ Amino acids and Peptides 0.625 Cyclic polyketides 0.348 3-Decalinoyltetramic acids 0.084 Benzenoids 0.669 Benzene and substituted derivatives 0.515 Benzene and substituted derivatives 0.515 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 508.306 796 13.270 731135059070844825 731117997636097150 10684 +1 C33H31NO6 [M + H]+ C33H32NO6+ Alkaloids 0.991 Lysine alkaloids 0.993 Piperidine alkaloids 0.999 Organoheterocyclic compounds 1.000 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 538.223 796 13.271 731134822029752612 731117997678040194 10685 +1 C15H24O2 [M + H]+ C15H25O2+ Terpenoids 0.991 Sesquiterpenoids 0.951 Caryophyllane sesquiterpenoids 0.127 Lipids and lipid-like molecules 0.755 Prenol lipids 0.753 Sesquiterpenoids 0.683 Sesquiterpenoids 0.683 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 237.185 796 13.273 731134823158020410 731117997715788934 10686 +1 C15H24O [M - H2O + H]+ C15H23+ Terpenoids 0.996 Sesquiterpenoids 0.954 Caryophyllane sesquiterpenoids 0.168 Lipids and lipid-like molecules 0.849 Prenol lipids 0.854 Sesquiterpenoids 0.641 Sesquiterpenoids 0.641 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 203.180 796 13.274 731135059997786020 731117997757731978 10687 +1 C18H18O3 [M + H]+ C18H19O3+ Shikimates and Phenylpropanoids 0.724 Diarylheptanoids 0.245 Naphthoquinones 0.312 Lipids and lipid-like molecules 0.222 Prenol lipids 0.210 Diterpenoids 0.212 Tanshinones, isotanshinones, and derivatives 0.591 Tanshinones, isotanshinones, and derivatives 0.591 Organic compounds; Organoheterocyclic compounds; Furans; Ketones; Organooxygen compounds; Carbonyl compounds; Benzenoids; Tanshinones, isotanshinones, and derivatives; Aryl ketones; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 283.133 797 13.275 731134919975140182 731117997808063630 10688 +1 C15H24O2 [M - H2O + H]+ C15H23O+ Terpenoids 0.979 Sesquiterpenoids 0.924 Drimane sesquiterpenoids 0.051 Lipids and lipid-like molecules 0.717 Prenol lipids 0.645 Prenol lipids 0.645 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Primary alcohols; Organooxygen compounds; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 219.175 797 13.277 731134772595685407 731117997845812370 10689 +1 C26H35NO5 [M + H]+ C26H36NO5+ Shikimates and Phenylpropanoids 0.198 Coumarins 0.284 Simple coumarins 0.183 Organoheterocyclic compounds 0.975 Benzopyrans 0.492 1-benzopyrans 0.509 1-benzopyrans 0.509 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; 1-benzopyrans; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 442.260 797 13.277 731134950207683675 731117997891949718 10690 +1 C26H39NO4 [M + H]+ C26H40NO4+ Fatty acids 0.265 Fatty amides 0.327 Piperidine alkaloids 0.231 Lipids and lipid-like molecules 0.889 Fatty Acyls 0.907 Fatty amides 0.872 N-acyl amines 0.856 N-acyl amines 0.856 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 430.296 797 13.285 731134804820523230 731117998017778846 10693 +1 C23H31NO3 [M + Na]+ C23H31NNaO3+ Alkaloids 0.342 Small peptides 0.083 Open-chain polyketides 0.094 Organic acids and derivatives 0.955 Carboxylic acids and derivatives 0.923 Amino acids, peptides, and analogues 0.512 Amino acids and derivatives 0.512 Amino acids and derivatives 0.512 Organic compounds; Amino acids, peptides, and analogues; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acids; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Benzoic acids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 392.220 797 13.286 731134806586325226 731117998055527586 10694 +1 C23H31NO3 [M + H]+ C23H32NO3+ Alkaloids 0.568 Lysine alkaloids 0.612 Piperidine alkaloids 0.868 Lipids and lipid-like molecules 0.671 Fatty Acyls 0.708 Fatty amides 0.716 N-acyl amines 0.651 N-acyl amines 0.651 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 370.238 797 13.288 731134777540769869 731117998101664934 10695 +1 C41H52N2O9 [M + H]+ C41H53N2O9+ Polyketides 0.372 Macrolides 0.285 Depsides and depsidones 0.079 Organic acids and derivatives 0.988 Carboxylic acids and derivatives 0.954 Amino acids, peptides, and analogues 0.531 Amino acids and derivatives 0.529 Alpha amino acids and derivatives 0.556 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ketones; Alkyl aryl ethers; Anisoles; Lactams; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Vinylogous acids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 717.375 797 13.290 731134798759753909 731117998147802282 10696 +1 C23H46NO7P [M + H]+ C23H47NO7P+ Fatty acids 1.000 Glycerophospholipids 1.000 Glycerophosphoethanolamines 0.998 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.997 Amino acids, peptides, and analogues 0.985 Amino acids and derivatives 0.985 Amino acids and derivatives 0.985 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Amino acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Monoalkylamines; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Phosphoethanolamines; Lysophosphatidylethanolamines; Secondary alcohols; 1-acyl-sn-glycero-3-phosphoethanolamines; Carbonyl compounds; Glycerophosphoethanolamines; Amines; Primary amines; Alkyl phosphates; Dialkyl phosphates; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 480.309 797 13.291 731134799627974848 731117998189745326 10697 +1 C17H29NO [M + H]+ C17H30NO+ Fatty acids 0.764 Fatty amides 0.695 Primary amides 0.289 Lipids and lipid-like molecules 0.780 Prenol lipids 0.525 Prenol lipids 0.525 Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 264.232 798 13.293 731134807177722100 731117998231688370 10698 +1 C38H55N3O4 [M + H]+ C38H56N3O4+ Alkaloids 0.382 Pseudoalkaloids (transamidation) 0.344 Steroidal alkaloids 0.199 Lipids and lipid-like molecules 0.581 Lipids and lipid-like molecules 0.581 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Secondary alcohols; Carbonyl compounds; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 618.428 798 13.295 731134800181622978 731117998273631414 10699 +1 C26H45NO2 [M + H]+ C26H46NO2+ Fatty acids 0.851 Fatty amides 0.881 N-acyl amines 0.626 Lipids and lipid-like molecules 0.577 Fatty Acyls 0.567 Fatty amides 0.650 N-acyl amines 0.630 N-acyl amines 0.630 Organic compounds; Lipids and lipid-like molecules; Phenols; Catechols; Catecholamines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Benzenediols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; N-acyldopamines; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 404.353 798 13.296 731134823975909698 731117998323963066 10700 +1 C36H56N4O6 [M + H]+ C36H57N4O6+ Amino acids and Peptides 0.880 Oligopeptides 0.991 Depsipeptides 0.518 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.998 Amino acids, peptides, and analogues 0.992 Peptides 0.636 Peptides 0.636 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Macrolactams; Pyrrolidines; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Peptidomimetics; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Benzenoids; N-acylpyrrolidines; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Valine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 641.429 798 13.300 731134825867540828 731117998361711806 10701 +1 C36H44N2O4 [M + H]+ C36H45N2O4+ Amino acids and Peptides 0.273 Ornithine alkaloids 0.109 Isoquinoline alkaloids 0.015 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.913 Alkyl aryl ethers 0.823 Alkyl aryl ethers 0.823 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 569.338 798 13.300 731134834755271113 731117998403654850 10702 +1 C28H39NO3 [M + H]+ C28H40NO3+ Fatty acids 0.228 Fatty amides 0.367 N-acyl amines 0.132 Lipids and lipid-like molecules 0.888 Fatty Acyls 0.891 Fatty amides 0.850 N-acyl amines 0.817 N-acyl amines 0.817 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 438.301 798 13.302 731134808725420280 731117998445597894 10703 +1 C11H10O4 [M + H]+ C11H11O4+ Shikimates and Phenylpropanoids 0.844 Coumarins 0.688 Simple coumarins 0.357 Benzenoids 0.974 Phenol ethers 0.903 Anisoles 0.895 Anisoles 0.895 Organic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organooxygen compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 207.066 798 13.306 731134830519024018 731117998483346634 10704 +1 C40H50N2O8 [M + H]+ C40H51N2O8+ Amino acids and Peptides 0.464 Pseudoalkaloids (transamidation) 0.277 Isoindole alkaloids 0.139 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.989 Amino acids, peptides, and analogues 0.639 Amino acids and derivatives 0.639 Alpha amino acids and derivatives 0.759 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ketones; Alkyl aryl ethers; Phenols; Anisoles; Lactams; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Vinylogous acids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 687.365 799 13.309 731134821371246873 731117998521095374 10705 +1 C25H36N2O3 [M + H]+ C25H37N2O3+ Alkaloids 0.996 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 413.281 799 13.309 731134889088285350 731117998563038418 10706 +1 C25H39NO3 [M + H]+ C25H40NO3+ Fatty acids 0.653 Fatty amides 0.830 N-acyl amines 0.299 Lipids and lipid-like molecules 0.730 Fatty Acyls 0.749 Fatty amides 0.857 N-acyl amines 0.835 N-acyl amines 0.835 Organic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 402.301 799 13.312 731134873300925057 731117998600787158 10707 +1 C34H42N2O4 [M + H]+ C34H43N2O4+ Alkaloids 0.587 Tyrosine alkaloids 0.105 Isoquinoline alkaloids 0.109 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.918 Alkyl aryl ethers 0.818 Alkyl aryl ethers 0.818 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 543.323 799 13.314 731134896470260424 731117998642730202 10708 +1 C34H42N2O4 [M + Na]+ C34H42N2NaO4+ Alkaloids 0.776 Tyrosine alkaloids 0.167 Isoquinoline alkaloids 0.128 Organic nitrogen compounds 1.000 Organonitrogen compounds 1.000 Amines 0.859 Aralkylamines 0.564 Aralkylamines 0.564 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 565.305 799 13.315 731134828497369472 731117998684673246 10709 +1 C24H29NO3 [M + H]+ C24H30NO3+ Alkaloids 0.940 Lysine alkaloids 0.995 Piperidine alkaloids 0.998 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 380.223 799 13.315 731134912614136596 731117998726616290 10710 +1 C16H27NO [M + H]+ C16H28NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.996 Lipids and lipid-like molecules 0.977 Fatty Acyls 0.979 Fatty amides 0.968 N-acyl amines 0.969 N-acyl amines 0.969 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 250.217 799 13.321 731134926837021571 731117998902777070 10713 +1 C13H28FNO2 [M + Na]+ C13H28FNNaO2+ Fatty acids 0.310 Ornithine alkaloids 0.179 Tropane alkaloids 0.109 Benzenoids 0.511 Benzene and substituted derivatives 0.538 Benzene and substituted derivatives 0.538 Organic compounds; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Alkyl fluorides; Organofluorides; Benzene and substituted derivatives; Benzenoids; Amines; Alkyl halides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 272.199 799 13.322 731134831462742428 731117998986663158 10715 +1 C20H35NO2 [M + H]+ C20H36NO2+ Fatty acids 0.980 Fatty amides 0.901 N-acyl ethanolamines (endocannabinoids) 0.588 Lipids and lipid-like molecules 0.850 Fatty Acyls 0.771 Fatty amides 0.757 N-acyl amines 0.689 N-acyl amines 0.689 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 322.275 799 13.322 731134810747074821 731117999032800506 10716 +1 C15H26O [M - H2O + H]+ C15H25+ Terpenoids 0.995 Sesquiterpenoids 0.963 Caryophyllane sesquiterpenoids 0.116 Lipids and lipid-like molecules 0.842 Prenol lipids 0.833 Sesquiterpenoids 0.717 Sesquiterpenoids 0.717 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Cyclic alcohols and derivatives; Sesquiterpenoids; Tertiary alcohols; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 205.195 799 13.324 731134835833207266 731117999116686594 10718 +1 C28H30N2O2 [M + H]+ C28H31N2O2+ Alkaloids 0.668 Flavonoids 0.518 Chalcones 0.326 Benzenoids 0.998 Phenol ethers 0.535 Phenol ethers 0.535 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Piperidines; Ethers; Phenylpropanoids and polyketides; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 427.239 800 13.329 731134836659485158 731117999158629638 10719 +1 C24H31NO3 [M + H]+ C24H32NO3+ Alkaloids 0.243 Lysine alkaloids 0.145 Piperidine alkaloids 0.366 Lipids and lipid-like molecules 0.723 Fatty Acyls 0.739 Fatty amides 0.724 N-acyl amines 0.669 N-acyl amines 0.669 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 382.238 800 13.331 731134834692356543 731117999196378378 10720 +1 C28H37NO3 [M + H]+ C28H38NO3+ Alkaloids 0.447 Lysine alkaloids 0.819 Piperidine alkaloids 0.894 Organoheterocyclic compounds 0.999 Benzodioxoles 0.977 Benzodioxoles 0.977 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 436.285 800 13.334 731134970239679768 731117999238321422 10721 +1 C18H31NO2 [M + H]+ C18H32NO2+ Fatty acids 0.911 Fatty amides 0.711 Primary amides 0.511 Lipids and lipid-like molecules 0.512 Fatty Acyls 0.514 Fatty Acyls 0.514 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 294.243 800 13.336 731134971950955834 731117999276070162 10722 +1 C26H52NO7P [M + H]+ C26H53NO7P+ Fatty acids 1.000 Glycerophospholipids 1.000 Glycerophosphocholines 0.999 Lipids and lipid-like molecules 0.987 Glycerophospholipids 0.999 Glycerophosphocholines 0.998 Lysophosphatidylcholines 0.991 1-acyl-sn-glycero-3-phosphocholines 0.984 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Phosphocholines; Lysophosphatidylcholines; 1-acyl-sn-glycero-3-phosphocholines; Secondary alcohols; Carbonyl compounds; Glycerophosphocholines; Amines; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 522.356 800 13.337 731134829130709388 731117999318013206 10723 +1 C30H49N5O4 [M + H]+ C30H50N5O4+ Alkaloids 0.661 Oligopeptides 0.431 Cyclic peptides 0.138 Organic acids and derivatives 0.934 Carboxylic acids and derivatives 0.858 Amino acids, peptides, and analogues 0.713 Amino acids and derivatives 0.701 Amino acids and derivatives 0.701 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 544.388 800 13.339 731134833853495731 731117999355761946 10724 +1 C24H50N2O2 [M + H]+ C24H51N2O2+ Fatty acids 0.995 Fatty amides 0.950 N-acyl ethanolamines (endocannabinoids) 0.531 Organic acids and derivatives 0.962 Carboxylic acids and derivatives 0.953 Amino acids, peptides, and analogues 0.594 Amino acids and derivatives 0.592 Amino acids and derivatives 0.592 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 399.395 801 13.343 731134829298481550 731117999393510686 10725 +1 C38H48N2O6 [M + H]+ C38H49N2O6+ Alkaloids 0.985 Lysine alkaloids 0.989 Piperidine alkaloids 0.998 Organoheterocyclic compounds 1.000 Benzodioxoles 0.996 Benzodioxoles 0.996 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 629.359 801 13.346 731134846285412893 731117999435453730 10726 +1 C21H35NO2 [M + H]+ C21H36NO2+ Fatty acids 0.980 Fatty amides 0.856 N-acyl amines 0.690 Lipids and lipid-like molecules 0.910 Fatty Acyls 0.900 Fatty amides 0.907 N-acyl amines 0.887 N-acyl amines 0.887 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 334.275 801 13.347 731134832226105761 731117999473202470 10727 +1 C18H29NO [M + H]+ C18H30NO+ Fatty acids 0.998 Fatty amides 0.996 N-acyl amines 0.993 Lipids and lipid-like molecules 0.974 Fatty Acyls 0.965 Fatty amides 0.960 N-acyl amines 0.960 N-acyl amines 0.960 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 276.233 801 13.354 731134833140464045 731117999515145514 10728 +1 C25H33NO4 [M + Na]+ C25H33NNaO4+ Alkaloids 0.902 Tyrosine alkaloids 0.701 Isoquinoline alkaloids 0.666 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Ethers 0.843 Alkyl aryl ethers 0.755 Alkyl aryl ethers 0.755 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organonitrogen compounds; Organooxygen compounds; Dialkylamines; Benzenoids; Amines; Aralkylamines; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 434.231 801 13.357 731134850920118840 731117999552894254 10729 +1 C23H30O4 [M + H]+ C23H31O4+ Terpenoids 0.866 Meroterpenoids 0.715 Cannabinoids 0.505 Benzenoids 0.965 Benzene and substituted derivatives 0.894 Benzoic acids and derivatives 0.801 Hydroxybenzoic acid derivatives 0.609 Hydroxybenzoic acid derivatives 0.609 Organic compounds; Lipids and lipid-like molecules; Phenols; Benzoic acids and derivatives; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Monocarboxylic acids and derivatives; Carboxylic acids; Hydroxybenzoic acid derivatives; Benzene and substituted derivatives; Benzenoids; Benzoic acids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 371.222 802 13.359 731134839587109372 731117999632586038 10731 +1 C23H30O4 [M + Na]+ C23H30NaO4+ Terpenoids 0.962 Sesquiterpenoids 0.386 Eremophilane sesquiterpenoids 0.036 Lipids and lipid-like molecules 0.776 Prenol lipids 0.622 Prenol lipids 0.622 Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 393.204 802 13.359 731134952954952815 731117999594837298 10730 +1 C25H33NO4 [M + H]+ C25H34NO4+ Shikimates and Phenylpropanoids 0.320 Coumarins 0.528 Simple coumarins 0.304 Organoheterocyclic compounds 0.993 Benzopyrans 0.826 1-benzopyrans 0.859 1-benzopyrans 0.859 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 412.249 802 13.360 731134839062821361 731117999674529082 10732 +1 C38H44N2O6 [M + H]+ C38H45N2O6+ Alkaloids 0.964 Lysine alkaloids 0.244 Piperidine alkaloids 0.248 Organic acids and derivatives 0.940 Carboxylic acids and derivatives 0.908 Amino acids, peptides, and analogues 0.622 Amino acids and derivatives 0.622 Amino acids and derivatives 0.622 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 625.328 802 13.360 731134877398760068 731117999720666430 10733 +1 C22H33NO3 [M + H]+ C22H34NO3+ Alkaloids 0.382 Lysine alkaloids 0.302 Piperidine alkaloids 0.583 Lipids and lipid-like molecules 0.864 Fatty Acyls 0.886 Fatty amides 0.853 N-acyl amines 0.829 N-acyl amines 0.829 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 360.254 802 13.368 731134843332622866 731117999804552518 10735 +1 C32H43N5O5 [M + Na]+ C32H43N5NaO5+ Alkaloids 0.909 Lysine alkaloids 0.663 Piperidine alkaloids 0.832 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.994 Amino acids, peptides, and analogues 0.775 Amino acids and derivatives 0.772 Alpha amino acids and derivatives 0.629 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 600.316 802 13.369 731134935640865783 731117999846495562 10736 +1 C26H47N7O4 [M + H]+ C26H48N7O4+ Amino acids and Peptides 0.356 Oligopeptides 0.162 Purine alkaloids 0.055 Organic nitrogen compounds 0.999 Organonitrogen compounds 0.999 Amines 0.912 Tertiary amines 0.502 Tertiary amines 0.502 Organic compounds; Organoheterocyclic compounds; Organonitrogen compounds; Organooxygen compounds; Amines; Primary amines; Tertiary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 522.375 802 13.371 731134943060589608 731117999884244302 10737 +1 C22H29NO3 [M + Na]+ C22H29NNaO3+ Alkaloids 0.928 Lysine alkaloids 0.846 Piperidine alkaloids 0.981 Organoheterocyclic compounds 0.987 Piperidines 0.984 N-acylpiperidines 0.990 N-acylpiperidines 0.990 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 378.205 802 13.373 731134855449967170 731117999921993042 10738 +1 C19H36O3 [M + H]+ C19H37O3+ Fatty acids 1.000 Glycerolipids 0.993 Monoacylglycerols 0.951 Lipids and lipid-like molecules 0.988 Glycerolipids 0.969 Monoradylglycerols 0.821 Monoacylglycerols 0.860 1-monoacylglycerols 0.501 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Glycerolipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Carboxylic acid derivatives; Monoacylglycerols; Monocarboxylic acids and derivatives; Carboxylic acid esters; 1-monoacylglycerols; Carbonyl compounds; Monoradylglycerols; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 313.274 803 13.376 731134943387745332 731117999959741782 10739 +1 C47H64N2O7 [M + H]+ C47H65N2O7+ Polyketides 0.278 Macrolides 0.270 Isoquinoline alkaloids 0.163 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.844 Alkyl aryl ethers 0.615 Alkyl aryl ethers 0.615 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 769.479 803 13.376 731134858973182553 731118000001684826 10740 +1 C47H64N2O7 [M + Na]+ C47H64N2NaO7+ Alkaloids 0.662 Tyrosine alkaloids 0.316 Cytochalasan alkaloids 0.154 Benzenoids 0.647 Benzenoids 0.647 Organic compounds; Organoheterocyclic compounds; Ketones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 791.461 803 13.376 731134944360823864 731118000039433566 10741 +1 C22H29NO3 [M + H]+ C22H30NO3+ Alkaloids 0.932 Lysine alkaloids 0.969 Piperidine alkaloids 0.990 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 356.223 803 13.377 731134961200954545 731118000085570914 10742 +1 C17H29NO [M + H]+ C17H30NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.998 Lipids and lipid-like molecules 0.972 Fatty Acyls 0.972 Fatty amides 0.962 N-acyl amines 0.971 N-acyl amines 0.971 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 264.232 803 13.378 731134861007420015 731118000123319654 10743 +1 C36H44N2O4 [M + H]+ C36H45N2O4+ Alkaloids 0.660 Ornithine alkaloids 0.133 Isoquinoline alkaloids 0.047 Organic acids and derivatives 0.941 Carboxylic acids and derivatives 0.904 Amino acids, peptides, and analogues 0.595 Amino acids and derivatives 0.595 Amino acids and derivatives 0.595 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 569.338 803 13.379 731134858033658445 731118000203011438 10745 +1 C36H42N2O6 [M + H]+ C36H43N2O6+ Alkaloids 0.990 Lysine alkaloids 0.988 Piperidine alkaloids 0.995 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 599.312 803 13.380 731135185944347132 731118000244954482 10746 +1 C22H35NO2 [M + H]+ C22H36NO2+ Alkaloids 0.974 Pseudoalkaloids (transamidation) 0.981 Steroidal alkaloids 0.725 Organic nitrogen compounds 1.000 Organonitrogen compounds 1.000 Amines 0.935 Alkanolamines 0.647 1,2-aminoalcohols 0.551 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Organonitrogen compounds; Organooxygen compounds; Cyclic alcohols and derivatives; Secondary alcohols; 1,2-aminoalcohols; Dialkylamines; Amines; Secondary amines; Alkanolamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 346.274 803 13.381 731134842862860807 731118000282703222 10747 +1 C36H40N2O6 [M + H]+ C36H41N2O6+ Alkaloids 0.994 Lysine alkaloids 0.992 Piperidine alkaloids 0.999 Organoheterocyclic compounds 1.000 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 597.297 803 13.384 731134956704660613 731118000337229178 10748 +2 C37H54N2O7 [M + Na]+ C37H54N2NaO7+ Amino acids and Peptides 0.624 Macrolides 0.476 Open-chain polyketides 0.208 Lipids and lipid-like molecules 0.676 Fatty Acyls 0.546 Fatty Acyls 0.546 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 661.385 803 13.386 731134961888820413 731118000383366526 10749 +1 C15H17N [M + H]+ C15H18N+ Alkaloids 0.780 Nicotinic acid alkaloids 0.147 Phenylalanine-derived alkaloids 0.547 Benzenoids 0.998 Benzene and substituted derivatives 0.987 Phenylpropanes 0.689 Phenylpropanes 0.689 Organic compounds; Organonitrogen compounds; Aniline and substituted anilines; Benzene and substituted derivatives; Benzenoids; Amines; Phenylpropanes; Hydrocarbon derivatives; Organopnictogen compounds; Organic nitrogen compounds; Chemical entities 212.144 803 13.387 731134879026150031 731118000437892482 10750 +1 C22H37NO2 [M + H]+ C22H38NO2+ Fatty acids 0.977 Fatty amides 0.494 N-acyl ethanolamines (endocannabinoids) 0.322 Lipids and lipid-like molecules 0.515 Lipids and lipid-like molecules 0.515 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organonitrogen compounds; Organooxygen compounds; 1,2-aminoalcohols; Amines; Alkanolamines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 348.290 803 13.389 731134962677349575 731118000488224134 10751 +1 C28H39NO3 [M + H]+ C28H40NO3+ Fatty acids 0.205 Fatty amides 0.346 Piperidine alkaloids 0.282 Lipids and lipid-like molecules 0.843 Fatty Acyls 0.833 Fatty amides 0.814 N-acyl amines 0.813 N-acyl amines 0.813 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 438.301 803 13.392 731134967978949888 731118000530167178 10752 +1 C28H35NO3 [M + H]+ C28H36NO3+ Alkaloids 0.971 Lysine alkaloids 0.707 Piperidine alkaloids 0.637 Organoheterocyclic compounds 1.000 Benzodioxoles 0.978 Benzodioxoles 0.978 Organic compounds; Organoheterocyclic compounds; Piperidines; Pyrrolidines; Ethers; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Acetals; Trialkylamines; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Aralkylamines; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 434.269 804 13.392 731134990921792919 731118000567915918 10753 +1 C32H46N2O2 [M + H]+ C32H47N2O2+ Amino acids and Peptides 0.736 Macrolides 0.103 Macrocyclic tetramic acids 0.249 Lipids and lipid-like molecules 0.902 Steroids and steroid derivatives 0.678 Androstane steroids 0.606 Androgens and derivatives 0.657 Androgens and derivatives 0.657 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Oxosteroids; Androgens and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; 3-oxosteroids; 4-azasteroids and derivatives; 3-oxo-4-azasteroids; Androstane steroids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 491.364 804 13.395 731134909795564276 731118000614053266 10754 +1 C15H24O2 [M - H2O + H]+ C15H23O+ Terpenoids 0.991 Sesquiterpenoids 0.958 Caryophyllane sesquiterpenoids 0.092 Lipids and lipid-like molecules 0.780 Prenol lipids 0.736 Sesquiterpenoids 0.592 Sesquiterpenoids 0.592 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 219.175 804 13.396 731134927587801992 731118000651802006 10755 +1 C15H24O [M - H2O + H]+ C15H23+ Terpenoids 0.995 Sesquiterpenoids 0.954 Caryophyllane sesquiterpenoids 0.167 Lipids and lipid-like molecules 0.842 Prenol lipids 0.846 Sesquiterpenoids 0.631 Sesquiterpenoids 0.631 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 203.180 804 13.397 731134928778984332 731118000693745050 10756 +1 C17H27NO [M + H]+ C17H28NO+ Alkaloids 0.920 Lysine alkaloids 0.965 Piperidine alkaloids 0.949 Organoheterocyclic compounds 0.943 Piperidines 0.914 N-acylpiperidines 0.826 N-acylpiperidines 0.826 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 262.217 804 13.397 731134911385205515 731118000735688094 10757 +1 C15H22O [M - H2O + H]+ C15H21+ Terpenoids 0.994 Sesquiterpenoids 0.951 Humulane sesquiterpenoids 0.242 Lipids and lipid-like molecules 0.803 Prenol lipids 0.812 Sesquiterpenoids 0.679 Sesquiterpenoids 0.679 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Carbonyl compounds; Cyclic ketones; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 201.164 804 13.398 731134912253426448 731118000777631138 10758 +1 C23H37NO [M + H]+ C23H38NO+ Fatty acids 0.613 Lysine alkaloids 0.450 Piperidine alkaloids 0.632 Organoheterocyclic compounds 0.943 Piperidines 0.847 N-acylpiperidines 0.886 N-acylpiperidines 0.886 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 344.295 804 13.400 731134915311074080 731118000819574182 10759 +1 C46H58N2O6 [M + H]+ C46H59N2O6+ Alkaloids 0.994 Lysine alkaloids 0.998 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 735.437 804 13.400 731134917978651467 731118000857322922 10760 +1 C21H31NO3 [M + H]+ C21H32NO3+ Alkaloids 0.945 Lysine alkaloids 0.968 Piperidine alkaloids 0.984 Organoheterocyclic compounds 0.999 Piperidines 0.915 N-acylpiperidines 0.844 N-acylpiperidines 0.844 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 346.238 804 13.400 731134916506450752 731118000899265966 10761 +1 C22H31NO3 [M + K]+ C22H31KNO3+ Alkaloids 0.814 Pseudoalkaloids (transamidation) 0.705 Open-chain polyketides 0.357 Lipids and lipid-like molecules 0.500 Lipids and lipid-like molecules 0.500 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 396.194 804 13.401 731134921120185185 731118000978957750 10763 +1 C19H34N2O3 [M + Na]+ C19H34N2NaO3+ Amino acids and Peptides 0.744 Small peptides 0.473 Dipeptides 0.203 Organic acids and derivatives 0.985 Carboxylic acids and derivatives 0.967 Amino acids, peptides, and analogues 0.826 Amino acids and derivatives 0.820 N-acyl-alpha amino acids and derivatives 0.560 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Valine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 361.247 804 13.401 731134885871254171 731118001016706490 10764 +1 C23H39NO2 [M + H]+ C23H40NO2+ Fatty acids 1.000 Fatty amides 0.991 N-acyl amines 0.948 Lipids and lipid-like molecules 0.986 Fatty Acyls 0.987 Fatty amides 0.978 N-acyl amines 0.981 N-acyl amines 0.981 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 362.306 804 13.403 731134971523136806 731118001058649534 10765 +1 C23H26ClN3O5 [M + H]+ C23H27ClN3O5+ Polyketides 0.322 Chromanes 0.210 Azaphilones 0.088 Organoheterocyclic compounds 0.970 Diazanaphthalenes 0.454 Benzodiazines 0.518 Benzodiazines 0.518 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl chlorides; Carboxylic acid derivatives; Diazines; Organochlorides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Benzodiazines; Chemical entities 460.163 804 13.405 731135029639413444 731118001218033102 10769 +1 C28H45N5O3 [M + H]+ C28H46N5O3+ Alkaloids 0.779 Pseudoalkaloids (transamidation) 0.731 Purine alkaloids 0.446 Organoheterocyclic compounds 0.971 Diazines 0.921 Pyrimidines and pyrimidine derivatives 0.948 Aminopyrimidines and derivatives 0.880 Aminopyrimidines and derivatives 0.880 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Alcohols and polyols; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Aminopyrimidines and derivatives; Diazines; Amines; Imidolactams; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 500.362 804 13.405 731134915831167797 731118001255781842 10770 +1 C24H38N2O3 [M + H]+ C24H39N2O3+ Alkaloids 0.392 Fatty amides 0.021 Piperidine alkaloids 0.006 Organic acids and derivatives 0.991 Carboxylic acids and derivatives 0.986 Amino acids, peptides, and analogues 0.811 Amino acids and derivatives 0.810 Amino acids and derivatives 0.810 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 403.296 804 13.405 731134941328342042 731118001297724886 10771 +1 C45H60N2O6 [M + H]+ C45H61N2O6+ Alkaloids 0.989 Lysine alkaloids 0.994 Piperidine alkaloids 0.999 Organoheterocyclic compounds 1.000 Benzodioxoles 0.996 Benzodioxoles 0.996 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 725.453 804 13.405 731135188754530860 731118001335473626 10772 +1 C18H32N4O2 [M + Na]+ C18H32N4NaO2+ Alkaloids 0.481 Ornithine alkaloids 0.114 Pyrrolizidine alkaloids 0.045 Organoheterocyclic compounds 0.994 Pyrrolidines 0.688 N-alkylpyrrolidines 0.521 N-alkylpyrrolidines 0.521 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 359.241 804 13.406 731134922911153005 731118001373222366 10773 +1 C19H30N4O2 [M + Na]+ C19H30N4NaO2+ Alkaloids 0.980 Lysine alkaloids 0.696 Piperidine alkaloids 0.831 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 369.226 804 13.407 731134933841509311 731118001415165410 10774 +1 C22H31NO3 [M + Na]+ C22H31NNaO3+ Alkaloids 0.766 Lysine alkaloids 0.951 Piperidine alkaloids 0.980 Organoheterocyclic compounds 0.999 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 380.221 804 13.407 731134930075024274 731118001511634410 10776 +1 C22H31NO3 [M + H]+ C22H32NO3+ Alkaloids 0.844 Lysine alkaloids 0.811 Piperidine alkaloids 0.870 Organoheterocyclic compounds 1.000 Benzodioxoles 0.996 Benzodioxoles 0.996 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 358.238 804 13.407 731134931941489565 731118001708766702 10777 +1 C23H29NO3 [M + H]+ C23H30NO3+ Alkaloids 0.999 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 368.223 805 13.410 731134954917887098 731118001801041398 10779 +1 C16H33N5O2S [M + H]+ C16H34N5O2S+ Amino acids and Peptides 0.076 Sesquiterpenoids 0.019 Imidazole alkaloids 0.016 Organosulfur compounds 0.959 Thioethers 0.909 Aryl thioethers 0.921 Alkylarylthioethers 0.930 Alkylarylthioethers 0.930 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Triazoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Thioethers; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Sulfenyl compounds; Alkylarylthioethers; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Aryl thioethers; Organic nitrogen compounds; Chemical entities 360.244 805 13.411 731134945111604294 731118001842984442 10780 +1 C36H40N2O6 [M + Na]+ C36H40N2NaO6+ Alkaloids 0.992 Lysine alkaloids 0.996 Piperidine alkaloids 0.999 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 619.279 805 13.414 731134940032302086 731118001884927486 10781 +1 C40H46N2O8 [M + H]+ C40H47N2O8+ Alkaloids 0.764 Tyrosine alkaloids 0.238 Piperidine alkaloids 0.053 Benzenoids 1.000 Benzene and substituted derivatives 0.950 Methoxybenzenes 0.896 Dimethoxybenzenes 0.623 Dimethoxybenzenes 0.623 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 683.334 805 13.416 731135228902409166 731118001922676226 10782 +1 C25H39NO3 [M + H]+ C25H40NO3+ Alkaloids 0.623 Fatty amides 0.601 N-acyl amines 0.461 Lipids and lipid-like molecules 0.479 Fatty Acyls 0.506 Fatty amides 0.507 N-acyl amines 0.504 N-acyl amines 0.504 Organic compounds; Phenols; Catechols; Catecholamines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Benzenediols; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 402.301 805 13.417 731134950375455845 731118001964619270 10783 +1 C37H60N2O4 [M + Na]+ C37H60N2NaO4+ Alkaloids 0.997 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 619.448 805 13.421 731135004461006307 731118002002368010 10784 +1 C38H60N2O4 [M + H]+ C38H61N2O4+ Alkaloids 0.703 Lysine alkaloids 0.418 Piperidine alkaloids 0.761 Lipids and lipid-like molecules 0.631 Fatty Acyls 0.559 Fatty amides 0.624 N-acyl amines 0.697 N-acyl amines 0.697 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 609.463 805 13.423 731135010177842720 731118002077865486 10785 +1 C18H31N5O2S [M + H]+ C18H32N5O2S+ Alkaloids 0.226 Histidine alkaloids 0.057 Imidazole alkaloids 0.057 Organoheterocyclic compounds 0.999 Benzodioxoles 0.929 Benzodioxoles 0.929 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Triazoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Thioethers; Acetals; Carbonyl compounds; Sulfenyl compounds; Alkylarylthioethers; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Aryl thioethers; Organic nitrogen compounds; Chemical entities 382.226 805 13.423 731135201916256939 731118002115614226 10786 +1 C16H29NO [M + H]+ C16H30NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.997 Lipids and lipid-like molecules 0.987 Fatty Acyls 0.988 Fatty amides 0.976 N-acyl amines 0.980 N-acyl amines 0.980 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 252.232 806 13.428 731135010530164268 731118002191111702 10787 +1 C15H13Br3O3 [M + H]+ C15H14Br3O3+ Polyketides 0.475 Sesquiterpenoids 0.401 Simple aromatic polyketides 0.041 Benzenoids 0.920 Phenol ethers 0.642 Phenol ethers 0.642 Organic compounds; Halobenzenes; Alcohols and polyols; Ethers; Organohalogen compounds; Organooxygen compounds; Alkyl bromides; Aryl bromides; Bromobenzenes; Organobromides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Alkyl halides; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 478.850 806 13.432 731134934751673301 731118002279192090 10788 +2 C26H49NO5 [M + Na]+ C26H49NNaO5+ Alkaloids 0.680 Pseudoalkaloids (transamidation) 0.285 Terpenoid alkaloids 0.076 Organic oxygen compounds 0.999 Organooxygen compounds 0.999 Ethers 0.996 Dialkyl ethers 0.992 Dialkyl ethers 0.992 Organic compounds; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Monoalkylamines; Dialkyl ethers; Amines; Primary amines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 478.349 806 13.433 731134941181541391 731118002316940830 10790 +1 C12H30N4 [M + Na]+ C12H30N4Na+ Alkaloids 0.703 Fatty acyls 0.271 Acetate-derived alkaloids 0.141 Organic nitrogen compounds 1.000 Organonitrogen compounds 0.999 Organonitrogen compounds 0.999 Organic compounds; Organonitrogen compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic nitrogen compounds; Chemical entities 253.236 806 13.435 731134941370285092 731118002358883874 10791 +1 C39H44N2O7 [M + H]+ C39H45N2O7+ Alkaloids 0.914 Lysine alkaloids 0.872 Piperidine alkaloids 0.963 Organoheterocyclic compounds 1.000 Benzodioxoles 0.993 Benzodioxoles 0.993 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 653.323 806 13.437 731134966640966899 731118002413409830 10792 +1 C16H29NO [M + Na]+ C16H29NNaO+ Fatty acids 0.986 Fatty amides 0.947 Primary amides 0.468 Lipids and lipid-like molecules 0.666 Fatty Acyls 0.622 Fatty amides 0.642 N-acyl amines 0.506 N-acyl amines 0.506 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 274.215 806 13.437 731134967043620094 731118002451158570 10793 +1 C24H31NO3 [M + H]+ C24H32NO3+ Alkaloids 0.307 Lysine alkaloids 0.105 Piperidine alkaloids 0.281 Lipids and lipid-like molecules 0.682 Fatty Acyls 0.712 Fatty amides 0.700 N-acyl amines 0.642 N-acyl amines 0.642 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 382.238 806 13.437 731134973213441346 731118002518267438 10794 +1 C32H64N4O6S [M + H]+ C32H65N4O6S+ Alkaloids 0.341 Lysine alkaloids 0.346 Piperidine alkaloids 0.230 Organic acids and derivatives 0.991 Carboxylic acids and derivatives 0.939 Amino acids, peptides, and analogues 0.626 Amino acids and derivatives 0.624 Amino acids and derivatives 0.624 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Thioethers; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 633.463 806 13.439 731135023356345999 731118002568599090 10795 +1 C27H36O3 [M + H]+ C27H37O3+ Terpenoids 0.998 Apocarotenoids 0.914 Apocarotenoids (β-) 0.690 Lipids and lipid-like molecules 0.990 Prenol lipids 0.970 Retinoids 0.747 Retinoids 0.747 Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Branched fatty acids; Unsaturated fatty acids; Monocarboxylic acids and derivatives; Carboxylic acids; Retinoids; Carbonyl compounds; Medium-chain fatty acids; Cyclic ketones; Methyl-branched fatty acids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 409.274 806 13.439 731134957950368923 731118002618930742 10796 +1 C15H30N2O [M + H]+ C15H31N2O+ Fatty acids 0.992 Fatty amides 0.990 Primary amides 0.660 Lipids and lipid-like molecules 0.945 Fatty Acyls 0.927 Fatty amides 0.926 N-acyl amines 0.810 N-acyl amines 0.810 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 255.242 806 13.440 731135023641558682 731118002711205438 10798 +1 C33H31NO6 [M + H]+ C33H32NO6+ Alkaloids 0.966 Lysine alkaloids 0.969 Piperidine alkaloids 0.997 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 538.223 807 13.442 731135015689158232 731118002790897222 10800 +1 C28H37NO5 [M + H]+ C28H38NO5+ Alkaloids 0.162 Lysine alkaloids 0.421 Piperidine alkaloids 0.712 Lipids and lipid-like molecules 0.697 Fatty Acyls 0.606 Fatty amides 0.547 N-acyl amines 0.567 N-acyl amines 0.567 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 468.275 807 13.445 731135005064986094 731118002828645962 10801 +1 C15H24O [M + H]+ C15H25O+ Terpenoids 0.996 Sesquiterpenoids 0.951 Caryophyllane sesquiterpenoids 0.099 Lipids and lipid-like molecules 0.820 Prenol lipids 0.834 Sesquiterpenoids 0.609 Sesquiterpenoids 0.609 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 221.190 807 13.446 731134985326591343 731118002870589006 10802 +1 C31H44N2O4 [M + H]+ C31H45N2O4+ Alkaloids 0.973 Lysine alkaloids 0.990 Piperidine alkaloids 0.998 Organoheterocyclic compounds 1.000 Benzodioxoles 0.988 Benzodioxoles 0.988 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 509.338 807 13.450 731135092197457943 731118002946086486 10804 +1 C25H29NO3 [M + H]+ C25H30NO3+ Alkaloids 0.998 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 392.223 807 13.451 731135031153557212 731118002983835226 10805 +1 C20H33NO2 [M + H]+ C20H34NO2+ Fatty acids 0.807 Fatty amides 0.434 Open-chain polyketides 0.118 Lipids and lipid-like molecules 0.575 Fatty Acyls 0.521 Fatty amides 0.516 Fatty amides 0.516 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 320.259 807 13.454 731134988023528832 731118003021583966 10806 +1 C25H35NO4 [M + H]+ C25H36NO4+ Alkaloids 0.564 Lysine alkaloids 0.742 Piperidine alkaloids 0.904 Lipids and lipid-like molecules 0.783 Fatty Acyls 0.786 Fatty amides 0.758 N-acyl amines 0.713 N-acyl amines 0.713 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 414.265 808 13.465 731135009859075594 731118003067721314 10807 +1 C17H27NO [M + H]+ C17H28NO+ Alkaloids 0.906 Lysine alkaloids 0.969 Piperidine alkaloids 0.938 Organoheterocyclic compounds 0.955 Piperidines 0.940 N-acylpiperidines 0.906 N-acylpiperidines 0.906 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 262.217 808 13.466 731135006071619067 731118003155801706 10809 +1 C38H42N2O6 [M + Na]+ C38H42N2NaO6+ Alkaloids 0.951 Tyrosine alkaloids 0.677 Isoquinoline alkaloids 0.381 Organic acids and derivatives 0.813 Carboxylic acids and derivatives 0.786 Amino acids, peptides, and analogues 0.500 Amino acids and derivatives 0.500 Amino acids and derivatives 0.500 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 645.294 808 13.472 731135025810013864 731118003248076402 10811 +1 C21H35NO2 [M + H]+ C21H36NO2+ Fatty acids 0.997 Fatty amides 0.953 N-acyl amines 0.876 Lipids and lipid-like molecules 0.959 Fatty Acyls 0.954 Fatty amides 0.943 N-acyl amines 0.943 N-acyl amines 0.943 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 334.275 808 13.474 731134963671399629 731118003285825142 10812 +1 C38H42N2O6 [M + H]+ C38H43N2O6+ Alkaloids 0.987 Lysine alkaloids 0.957 Piperidine alkaloids 0.993 Organoheterocyclic compounds 1.000 Benzodioxoles 0.994 Benzodioxoles 0.994 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 623.312 809 13.481 731135297986790818 731118003340351098 10813 +1 C18H27NO [M + H]+ C18H28NO+ Alkaloids 0.514 Ornithine alkaloids 0.179 Piperidine alkaloids 0.065 Benzenoids 0.947 Benzene and substituted derivatives 0.894 Benzene and substituted derivatives 0.894 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Tertiary amines; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 274.217 809 13.482 731135026791481023 731118003424237186 10815 +1 C22H29NO3 [M + H]+ C22H30NO3+ Alkaloids 0.784 Lysine alkaloids 0.876 Piperidine alkaloids 0.966 Lipids and lipid-like molecules 0.567 Fatty Acyls 0.597 Fatty amides 0.576 N-acyl amines 0.529 N-acyl amines 0.529 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 356.223 809 13.482 731135255657874520 731118003466180230 10816 +1 C30H42N2O2 [M + H]+ C30H43N2O2+ Alkaloids 0.968 Ornithine alkaloids 0.148 Isoquinoline alkaloids 0.101 Benzenoids 0.997 Phenols 0.872 1-hydroxy-2-unsubstituted benzenoids 0.907 1-hydroxy-2-unsubstituted benzenoids 0.907 Organic compounds; Organoheterocyclic compounds; Phenols; Piperidines; Pyrrolidines; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 463.333 809 13.482 731134979483925837 731118003503928970 10817 +1 C15H28FNO2 [M + Na]+ C15H28FNNaO2+ Alkaloids 0.488 Pseudoalkaloids (transamidation) 0.240 Phenylalanine-derived alkaloids 0.099 Benzenoids 0.614 Benzene and substituted derivatives 0.610 Halobenzenes 0.602 Fluorobenzenes 0.676 Fluorobenzenes 0.676 Organic compounds; Halobenzenes; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Alkyl fluorides; Aryl fluorides; Fluorobenzenes; Organofluorides; Benzene and substituted derivatives; Benzenoids; Amines; Aryl halides; Alkyl halides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 296.199 809 13.483 731134964619312357 731118003541677710 10818 +1 C23H31NO3S [M + H]+ C23H32NO3S+ Alkaloids 0.791 Lysine alkaloids 0.956 Piperidine alkaloids 0.985 Organoheterocyclic compounds 0.998 Benzodioxoles 0.996 Benzodioxoles 0.996 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Thioethers; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Sulfenyl compounds; Dialkylthioethers; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 402.211 809 13.483 731135047318404954 731118003583620754 10819 +1 C38H40N2O6 [M + H]+ C38H41N2O6+ Alkaloids 0.920 Tyrosine alkaloids 0.153 Piperidine alkaloids 0.351 Organic acids and derivatives 0.972 Carboxylic acids and derivatives 0.943 Amino acids, peptides, and analogues 0.757 Amino acids and derivatives 0.757 Amino acids and derivatives 0.757 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 621.297 809 13.484 731135125982576889 731118003625563798 10820 +1 C20H29NO [M + H]+ C20H30NO+ Alkaloids 0.917 Lysine alkaloids 0.957 Piperidine alkaloids 0.963 Organoheterocyclic compounds 0.976 Piperidines 0.973 N-acylpiperidines 0.982 N-acylpiperidines 0.982 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 300.233 809 13.484 731134965785328875 731118003705255582 10822 +1 C20H35NO2 [M + H]+ C20H36NO2+ Fatty acids 0.970 Fatty amides 0.909 N-acyl ethanolamines (endocannabinoids) 0.396 Lipids and lipid-like molecules 0.796 Fatty Acyls 0.783 Fatty amides 0.769 N-acyl amines 0.722 N-acyl amines 0.722 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 322.275 809 13.484 731135011020897843 731118003663312538 10821 +1 C28H42N2O5 [M + H]+ C28H43N2O5+ Amino acids and Peptides 0.614 Macrolides 0.137 Open-chain polyketides 0.031 Organic acids and derivatives 0.983 Carboxylic acids and derivatives 0.949 Amino acids, peptides, and analogues 0.521 Amino acids and derivatives 0.519 Amino acids and derivatives 0.519 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 487.317 809 13.485 731134987562155380 731118003743004322 10823 +1 C20H17NO6 [M + H]+ C20H18NO6+ Alkaloids 0.999 Tyrosine alkaloids 0.998 Aporphine alkaloids 0.686 Alkaloids and derivatives 0.884 Aporphines 0.557 Aporphines 0.557 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Phenanthrenes and derivatives; Pyridines and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; Aporphines; Acetals; Benzoquinolines; Phenol ethers; Benzenoids; Isoquinolines and derivatives; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 368.113 809 13.486 731135015152287308 731118003784947366 10824 +1 C34H43N5O5 [M + Na]+ C34H43N5NaO5+ Alkaloids 0.656 Peptide alkaloids 0.218 Piperidine alkaloids 0.405 Organic acids and derivatives 0.971 Carboxylic acids and derivatives 0.963 Amino acids, peptides, and analogues 0.784 Amino acids and derivatives 0.780 Alpha amino acids and derivatives 0.610 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 624.316 809 13.488 731135181406110163 731118003822696106 10825 +1 C22H31NO3 [M + K]+ C22H31KNO3+ Alkaloids 0.890 Pseudoalkaloids (transamidation) 0.726 Terpenoid alkaloids 0.134 Benzenoids 0.620 Benzenoids 0.620 Organic compounds; Organoheterocyclic compounds; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Monocarboxylic acids and derivatives; Carbonyl compounds; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 396.194 809 13.489 731135111235403985 731118003902387890 10827 +1 C37H40N2O6 [M + H]+ C37H41N2O6+ Alkaloids 0.887 Lysine alkaloids 0.647 Piperidine alkaloids 0.842 Organoheterocyclic compounds 1.000 Benzodioxoles 0.990 Benzodioxoles 0.990 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 609.297 809 13.490 731135136850018575 731118003944330934 10828 +1 C33H41N5O5 [M + Na]+ C33H41N5NaO5+ Alkaloids 0.713 Tryptophan alkaloids 0.123 Carboline alkaloids 0.045 Organic acids and derivatives 0.961 Carboxylic acids and derivatives 0.936 Amino acids, peptides, and analogues 0.940 Amino acids and derivatives 0.937 Alpha amino acids and derivatives 0.741 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Piperazines; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 610.300 809 13.490 731135373454903305 731118003986273978 10829 +2 C19H34N2O3 [M + Na]+ C19H34N2NaO3+ Alkaloids 0.318 Ornithine alkaloids 0.183 Dipeptides 0.073 Organic acids and derivatives 0.986 Carboxylic acids and derivatives 0.972 Amino acids, peptides, and analogues 0.852 Amino acids and derivatives 0.851 Alpha amino acids and derivatives 0.518 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 361.247 809 13.491 731135018117660270 731118004065965762 10831 +1 C22H31NO3 [M + H]+ C22H32NO3+ Alkaloids 0.911 Lysine alkaloids 0.788 Piperidine alkaloids 0.669 Organoheterocyclic compounds 1.000 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Tertiary amines; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 358.238 810 13.494 731135033519144721 731118004225349326 10834 +1 C39H42N2O7 [M + H]+ C39H43N2O7+ Alkaloids 0.698 Tyrosine alkaloids 0.323 Isoquinoline alkaloids 0.222 Organic acids and derivatives 0.958 Carboxylic acids and derivatives 0.890 Amino acids, peptides, and analogues 0.529 Amino acids and derivatives 0.529 Amino acids and derivatives 0.529 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 651.307 810 13.495 731135139173663003 731118004267292370 10836 +1 C23H33NO3 [M + H]+ C23H34NO3+ Alkaloids 0.903 Lysine alkaloids 0.926 Piperidine alkaloids 0.982 Lipids and lipid-like molecules 0.807 Fatty Acyls 0.829 Fatty amides 0.769 N-acyl amines 0.622 N-acyl amines 0.622 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 372.254 810 13.495 731134990359756172 731118004309235414 10837 +1 C22H41NO2 [M + H]+ C22H42NO2+ Fatty acids 1.000 Fatty amides 0.998 N-acyl ethanolamines (endocannabinoids) 0.867 Lipids and lipid-like molecules 0.989 Fatty Acyls 0.992 Fatty amides 0.986 N-acyl amines 0.985 N-acyl amines 0.985 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acylethanolamines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 352.321 810 13.495 731134997083225537 731118004359567066 10838 +1 C37H40N2O6 [M + Na]+ C37H40N2NaO6+ Alkaloids 0.913 Tyrosine alkaloids 0.906 Isoquinoline alkaloids 0.610 Benzenoids 0.967 Phenol ethers 0.635 Anisoles 0.605 Anisoles 0.605 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 631.278 810 13.495 731135024371367581 731118004397315806 10839 +2 C27H31N5O [M + Na]+ C27H31N5NaO+ Alkaloids 0.923 Tryptophan alkaloids 0.408 Carboline alkaloids 0.095 Benzenoids 0.963 Phenol ethers 0.618 Phenol ethers 0.618 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Pyridines and derivatives; Alkyl aryl ethers; Ethers; Organonitrogen compounds; Organooxygen compounds; Aminopyrimidines and derivatives; Diazines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 464.241 810 13.496 731135000879070676 731118004481201894 10841 +1 C26H35NO5 [M + H]+ C26H36NO5+ Alkaloids 0.285 Cyclic polyketides 0.212 Isoindole alkaloids 0.020 Benzenoids 0.964 Benzene and substituted derivatives 0.867 Benzoic acids and derivatives 0.512 Benzoic acids and derivatives 0.512 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 442.259 810 13.496 731135010085568022 731118004443453154 10840 +1 C13H9Br3O2 [M + H]+ C13H10Br3O2+ Polyketides 0.367 Sesquiterpenoids 0.383 Chalcones 0.034 Benzenoids 0.981 Phenol ethers 0.668 Phenol ethers 0.668 Organic compounds; Halobenzenes; Ethers; Organohalogen compounds; Organooxygen compounds; Aryl bromides; Bromobenzenes; Organobromides; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aryl halides; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 434.824 810 13.496 731135010895068719 731118004518950634 10842 +3 C21H43N3O6 [M + H]+ C21H44N3O6+ Amino acids and Peptides 0.449 Oligopeptides 0.237 Aminoglycosides 0.152 Organic oxygen compounds 1.000 Organooxygen compounds 0.982 Alcohols and polyols 0.567 Primary alcohols 0.607 Primary alcohols 0.607 Organic compounds; Alcohols and polyols; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Propargyl-type 1,3-dipolar organic compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 434.322 810 13.497 731135026158141107 731118004556699374 10843 +1 C17H23NO [M + H]+ C17H24NO+ Alkaloids 0.993 Lysine alkaloids 0.875 Piperidine alkaloids 0.593 Benzenoids 0.805 Phenols 0.695 1-hydroxy-2-unsubstituted benzenoids 0.784 1-hydroxy-2-unsubstituted benzenoids 0.784 Organic compounds; Organoheterocyclic compounds; Phenols; Piperidines; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Benzenoids; Amines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 258.185 810 13.498 731135030771875535 731118004632196850 10844 +1 C19H36O3 [M + H]+ C19H37O3+ Fatty acids 0.995 Glycerolipids 0.836 Monoacylglycerols 0.817 Lipids and lipid-like molecules 0.958 Glycerolipids 0.717 Monoradylglycerols 0.610 Monoacylglycerols 0.651 Monoacylglycerols 0.651 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Glycerolipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Carboxylic acid derivatives; Monoacylglycerols; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Monoradylglycerols; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 313.274 810 13.503 731135001210420702 731118004682528502 10846 +1 C40H50O8 [M + H]+ C40H51O8+ Terpenoids 0.463 Phloroglucinols 0.147 Isoflavones 0.147 Organoheterocyclic compounds 0.577 Benzopyrans 0.425 1-benzopyrans 0.484 Chromones 0.518 Chromones 0.518 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Chromones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Benzenoids; Aryl ketones; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 659.359 810 13.503 731135020885900921 731118004720277242 10847 +1 C15H26O [M - H2O + H]+ C15H25+ Terpenoids 0.989 Sesquiterpenoids 0.939 Farnesane sesquiterpenoids 0.179 Lipids and lipid-like molecules 0.823 Prenol lipids 0.792 Sesquiterpenoids 0.672 Sesquiterpenoids 0.672 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Tertiary alcohols; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 205.195 810 13.505 731135030893510362 731118004766414590 10848 +1 C47H64N2O7 [M + Na]+ C47H64N2NaO7+ Alkaloids 0.605 Tyrosine alkaloids 0.380 Cytochalasan alkaloids 0.152 Benzenoids 0.733 Benzenoids 0.733 Organic compounds; Organoheterocyclic compounds; Ketones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 791.461 810 13.505 731135011524214332 731118004808357634 10849 +1 C15H30N3O3 [M + H]+ C15H31N3O3+ Amino acids and Peptides 0.983 Small peptides 0.994 Tripeptides 0.831 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.995 Amino acids, peptides, and analogues 0.976 Peptides 0.691 Dipeptides 0.509 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Hydroxamic acids; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Primary carboxylic acid amides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Benzenoids; Amines; Primary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Dipeptides; Chemical entities 301.236 810 13.506 731135017111027301 731118004846106374 10850 +1 C47H64N2O7 [M + H]+ C47H65N2O7+ Polyketides 0.493 Macrolides 0.624 Open-chain polyketides 0.277 Lipids and lipid-like molecules 0.625 Fatty Acyls 0.352 Fatty amides 0.465 N-acyl amines 0.533 N-acyl amines 0.533 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Dialkyl ethers; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 769.479 811 13.509 731135032617369350 731118005001295630 10852 +1 C20H26O4 [M + H]+ C20H27O4+ Terpenoids 0.681 Diterpenoids 0.216 Linear diarylheptanoids 0.067 Phenylpropanoids and polyketides 0.624 Cinnamic acids and derivatives 0.435 Hydroxycinnamic acids and derivatives 0.507 Hydroxycinnamic acids and derivatives 0.507 Organic compounds; Lipids and lipid-like molecules; Styrenes; Ketones; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Prenol lipids; Phenylpropanoids and polyketides; Organooxygen compounds; Hydroxycinnamic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Alpha,beta-unsaturated carbonyl compounds; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 331.191 811 13.512 731135098623131723 731118005043238674 10854 +1 C28H44N6O10 [M + H]+ C28H45N6O10+ Amino acids and Peptides 0.554 Oligopeptides 0.759 Cyclic peptides 0.435 Organic acids and derivatives 0.982 Carboxylic acids and derivatives 0.920 Amino acids, peptides, and analogues 0.620 Amino acids and derivatives 0.605 Amino acids and derivatives 0.605 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 625.319 811 13.513 731135148371771713 731118005085181718 10855 +1 C40H49N3O6 [M + H]+ C40H50N3O6+ Alkaloids 0.989 Lysine alkaloids 0.809 Piperidine alkaloids 0.931 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.992 Amino acids, peptides, and analogues 0.594 Amino acids and derivatives 0.594 Amino acids and derivatives 0.594 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 668.370 811 13.513 731135061331574697 731118005127124762 10856 +1 C29H46N4O7Si2 [M + K]+ C29H46KN4O7Si2+ Polyketides 0.423 Linear polyketides 0.244 Azaphilones 0.144 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.996 Amino acids, peptides, and analogues 0.544 Amino acids and derivatives 0.542 Amino acids and derivatives 0.542 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Ketones; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Methyl esters; Fatty Acyls; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 657.257 811 13.514 731135083632689154 731118005206816546 10858 +1 C36H42O10 [M + H]+ C36H43O10+ Polyketides 0.549 Triterpenoids 0.396 Limonoids 0.269 Benzenoids 0.875 Benzenoids 0.875 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 635.287 811 13.514 731135161164398946 731118005164873502 10857 +1 C24H31NO3 [M + H]+ C24H32NO3+ Alkaloids 0.608 Lysine alkaloids 0.677 Piperidine alkaloids 0.901 Lipids and lipid-like molecules 0.592 Fatty Acyls 0.594 Fatty amides 0.590 N-acyl amines 0.599 N-acyl amines 0.599 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 382.238 811 13.515 731135031380049643 731118005290702634 10860 +1 C36H44N2O4 [M + H]+ C36H45N2O4+ Alkaloids 0.538 Tyrosine alkaloids 0.056 Isoquinoline alkaloids 0.066 Organic acids and derivatives 0.950 Carboxylic acids and derivatives 0.927 Amino acids, peptides, and analogues 0.528 Amino acids and derivatives 0.530 Amino acids and derivatives 0.530 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 569.339 811 13.515 731135100401516641 731118005248759590 10859 +1 C23H41NO3 [M + Na]+ C23H41NNaO3+ Fatty acids 0.515 Fatty amides 0.337 Piperidine alkaloids 0.446 Lipids and lipid-like molecules 0.885 Fatty Acyls 0.912 Fatty amides 0.877 N-acyl amines 0.835 N-acyl amines 0.835 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 402.298 811 13.517 731135032516706050 731118005328451374 10861 +1 C15H22O [M - H2O + H]+ C15H21+ Terpenoids 0.992 Sesquiterpenoids 0.866 Humulane sesquiterpenoids 0.181 Lipids and lipid-like molecules 0.752 Prenol lipids 0.782 Prenol lipids 0.782 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organooxygen compounds; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 201.164 811 13.519 731135041739980606 731118005403948854 10863 +1 C23H41NO3 [M + H]+ C23H42NO3+ Fatty acids 0.987 Fatty amides 0.882 N-acyl amines 0.821 Lipids and lipid-like molecules 0.953 Fatty Acyls 0.940 Fatty amides 0.925 N-acyl amines 0.936 N-acyl amines 0.936 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 380.317 811 13.520 731135049012903781 731118005521389378 10866 +1 C23H29NO3 [M + H]+ C23H30NO3+ Alkaloids 0.999 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 368.222 811 13.520 731135015072595524 731118005567526726 10867 +1 C24H35NO4 [M + Na]+ C24H35NNaO4+ Amino acids and Peptides 0.380 Linear polyketides 0.373 Open-chain polyketides 0.390 Lipids and lipid-like molecules 0.547 Lipids and lipid-like molecules 0.547 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 424.247 811 13.523 731135049956622187 731118005605275466 10868 +1 C19H42N4O2 [M + Na]+ C19H42N4NaO2+ Amino acids and Peptides 0.859 Small peptides 0.866 Tripeptides 0.554 Organic acids and derivatives 0.992 Carboxylic acids and derivatives 0.982 Amino acids, peptides, and analogues 0.923 Amino acids and derivatives 0.915 N-acyl-alpha amino acids and derivatives 0.629 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Hydroxamic acids; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Primary carboxylic acid amides; Secondary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 381.320 811 13.523 731135052297043832 731118005647218510 10869 +1 C24H35NO4 [M + H]+ C24H36NO4+ Alkaloids 0.607 Lysine alkaloids 0.525 Piperidine alkaloids 0.809 Lipids and lipid-like molecules 0.761 Fatty Acyls 0.792 Fatty amides 0.777 N-acyl amines 0.771 N-acyl amines 0.771 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 402.265 811 13.524 731135050136977263 731118005722715990 10871 +1 C31H43NO6 [M + H]+ C31H44NO6+ Alkaloids 0.583 Pseudoalkaloids (transamidation) 0.618 Isoindole alkaloids 0.151 Organoheterocyclic compounds 0.953 Isoindoles and derivatives 0.723 Isoindolines 0.730 Isoindolones 0.696 Isoindolones 0.696 Organic compounds; Organoheterocyclic compounds; Isoindoles; Alkyl aryl ethers; Alcohols and polyols; Lactams; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary alcohols; Tertiary carboxylic acid amides; Isoindoles and derivatives; Isoindolones; Carbonyl compounds; Benzenoids; Isoindolines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Coumarans; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 526.317 812 13.526 731135046370492227 731118005764659034 10872 +1 C25H36N2O3 [M + H]+ C25H37N2O3+ Alkaloids 0.996 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 413.280 812 13.527 731135054595522435 731118005802407774 10873 +1 C38H53NO2 [M + H]+ C38H54NO2+ Alkaloids 0.852 Pseudoalkaloids (transamidation) 0.445 Isoquinoline alkaloids 0.325 Benzenoids 0.972 Phenol ethers 0.545 Phenol ethers 0.545 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Prenol lipids; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 556.416 812 13.528 731135069795680200 731118006846789474 10874 +2 C17H34N6O5 [M + H]+ C17H35N6O5+ Amino acids and Peptides 0.749 Oligopeptides 0.315 Tripeptides 0.290 Organic acids and derivatives 0.886 Carboxylic acids and derivatives 0.777 Amino acids, peptides, and analogues 0.573 Amino acids and derivatives 0.559 Amino acids and derivatives 0.559 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Primary amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 403.268 812 13.528 731135058177458062 731118006888732518 10875 +1 C23H31NO3 [M + H]+ C23H32NO3+ Alkaloids 0.999 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 370.238 812 13.531 731135190990094948 731118006930675562 10876 +1 C27H31N3O [M + H]+ C27H32N3O+ Alkaloids 0.956 Tryptophan alkaloids 0.968 Carboline alkaloids 0.287 Organoheterocyclic compounds 0.993 Indoles and derivatives 0.609 Indoles 0.518 Indoles 0.518 Organic compounds; Organoheterocyclic compounds; Pyrroles; Indoles and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Tertiary carboxylic acid amides; Benzenoids; Indoles; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 414.255 812 13.531 731135092402978863 731118007006173038 10877 +1 C20H18O4 [M + H]+ C20H19O4+ Shikimates and Phenylpropanoids 0.995 Lignans 0.963 Furofuranoid lignans 0.480 Lignans, neolignans and related compounds 0.746 Furanoid lignans 0.736 Furanoid lignans 0.736 Organic compounds; Organoheterocyclic compounds; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Benzenoids; Furanoid lignans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 323.129 812 13.536 731135071196577749 731118007043921778 10879 +1 C35H44N2O4 [M + H]+ C35H45N2O4+ Alkaloids 0.704 Lysine alkaloids 0.038 Piperidine alkaloids 0.122 Organoheterocyclic compounds 0.996 Benzopyrans 0.547 1-benzopyrans 0.571 1-benzopyrans 0.571 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 557.338 812 13.537 731135276335793361 731118007085864822 10880 +1 C28H37NO5 [M + H]+ C28H38NO5+ Alkaloids 0.356 Linear polyketides 0.284 Piperidine alkaloids 0.566 Organoheterocyclic compounds 0.954 Benzodioxoles 0.671 Benzodioxoles 0.671 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 468.275 812 13.537 731135092239400994 731118007123613562 10881 +1 C25H33NO4 [M + Na]+ C25H33NNaO4+ Alkaloids 0.917 Tyrosine alkaloids 0.575 Isoquinoline alkaloids 0.487 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Ethers 0.701 Alkyl aryl ethers 0.641 Alkyl aryl ethers 0.641 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 434.231 812 13.538 731135101437509741 731118007173945214 10882 +1 C22H35NO2 [M + H]+ C22H36NO2+ Fatty acids 0.906 Fatty amides 0.638 N-acyl amines 0.196 Lipids and lipid-like molecules 0.739 Fatty Acyls 0.613 Fatty amides 0.618 N-acyl amines 0.581 N-acyl amines 0.581 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 346.274 812 13.539 731135104600014977 731118007215888258 10883 +1 C25H33NO4 [M + H]+ C25H34NO4+ Shikimates and Phenylpropanoids 0.259 Coumarins 0.540 Simple coumarins 0.249 Organoheterocyclic compounds 0.993 Benzopyrans 0.813 1-benzopyrans 0.777 1-benzopyrans 0.777 Organic compounds; Organoheterocyclic compounds; Lactones; Benzopyrans; Alkyl aryl ethers; Phenols; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; 1-benzopyrans; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 412.249 812 13.540 731135099629764694 731118007262025606 10884 +2 C22H36O7 [M + Na]+ C22H36NaO7+ Terpenoids 0.487 Sesquiterpenoids 0.265 Depsides and depsidones 0.051 Lipids and lipid-like molecules 0.664 Lipids and lipid-like molecules 0.664 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 435.234 812 13.542 731135110597869767 731118007299774346 10885 +1 C26H39NO4 [M + H3N + H]+ C26H43N2O4+ Alkaloids 0.817 Lysine alkaloids 0.283 Piperidine alkaloids 0.415 Lipids and lipid-like molecules 0.633 Fatty Acyls 0.592 Fatty amides 0.596 N-acyl amines 0.530 N-acyl amines 0.530 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 447.322 813 13.542 731135186317640201 731118007337523086 10886 +1 C25H33NO4 [M + K]+ C25H33KNO4+ Polyketides 0.416 Cyclic polyketides 0.457 Open-chain polyketides 0.352 Benzenoids 0.619 Benzene and substituted derivatives 0.559 Benzene and substituted derivatives 0.559 Organic compounds; Ketones; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 450.205 813 13.542 731135281457038599 731118007379466130 10887 +1 C25H35NO4 [M + Na]+ C25H35NNaO4+ Alkaloids 0.781 Lysine alkaloids 0.170 Piperidine alkaloids 0.254 Benzenoids 0.953 Benzenoids 0.953 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 436.246 813 13.546 731135102033100918 731118007488518046 10890 +1 C25H35NO4 [M + H]+ C25H36NO4+ Alkaloids 0.353 Lysine alkaloids 0.688 Piperidine alkaloids 0.846 Lipids and lipid-like molecules 0.739 Fatty Acyls 0.690 Fatty amides 0.616 N-acyl amines 0.586 N-acyl amines 0.586 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 414.265 813 13.546 731135139970580774 731118007413020566 10888 +1 C26H39NO4 [M + H]+ C26H40NO4+ Polyketides 0.492 Linear polyketides 0.425 Open-chain polyketides 0.214 Lipids and lipid-like molecules 0.605 Fatty Acyls 0.583 Fatty amides 0.492 N-acyl amines 0.510 N-acyl amines 0.510 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 430.296 813 13.546 731135289958892939 731118007450769306 10889 +1 C32H44N2O2 [M + H]+ C32H45N2O2+ Polyketides 0.100 Linear polyketides 0.283 Open-chain polyketides 0.096 Lipids and lipid-like molecules 0.738 Steroids and steroid derivatives 0.600 Steroids and steroid derivatives 0.600 Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 489.348 813 13.546 731135325232989830 731118007534655394 10891 +1 C36H49N3O4 [M + H]+ C36H50N3O4+ Alkaloids 0.520 Ornithine alkaloids 0.110 Polyamines 0.065 Organic acids and derivatives 0.892 Carboxylic acids and derivatives 0.829 Amino acids, peptides, and analogues 0.627 Amino acids and derivatives 0.625 Amino acids and derivatives 0.625 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 588.381 813 13.548 731135363107555222 731118007576598438 10892 +1 C15H22O [M + H]+ C15H23O+ Terpenoids 0.995 Sesquiterpenoids 0.948 Humulane sesquiterpenoids 0.250 Lipids and lipid-like molecules 0.794 Prenol lipids 0.813 Sesquiterpenoids 0.676 Sesquiterpenoids 0.676 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Carbonyl compounds; Cyclic ketones; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 219.175 814 13.560 731135364684613548 731118007622735786 10893 +1 C25H47NO [M + H]+ C25H48NO+ Fatty acids 1.000 Fatty amides 1.000 N-acyl amines 0.785 Lipids and lipid-like molecules 0.941 Fatty Acyls 0.947 Fatty amides 0.939 N-acyl amines 0.925 N-acyl amines 0.925 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 378.374 814 13.562 731135092658831418 731118007673067438 10894 +2 C39H71N9O6 [M + H]+ C39H72N9O6+ Amino acids and Peptides 0.978 Oligopeptides 0.994 Linear peptides 0.575 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.994 Amino acids, peptides, and analogues 0.971 Peptides 0.714 Peptides 0.714 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; Amines; N-acylpyrrolidines; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 762.558 814 13.565 731135141153374510 731118007719204786 10895 +1 C18H29NO [M + H]+ C18H30NO+ Fatty acids 0.924 Fatty amides 0.892 N-acyl amines 0.663 Lipids and lipid-like molecules 0.610 Fatty Acyls 0.570 Fatty amides 0.577 N-acyl amines 0.600 N-acyl amines 0.600 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; N-acylpyrrolidines; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 276.233 814 13.566 731135093866790983 731118007765342134 10896 +1 C27H34O2 [M + H]+ C27H35O2+ Terpenoids 0.975 Sesterterpenoids 0.236 Ophiobolane sesterterpenoids 0.468 Lipids and lipid-like molecules 0.938 Prenol lipids 0.654 Prenol lipids 0.654 Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Organooxygen compounds; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 391.264 814 13.568 731135206026674901 731118007840839610 10897 +1 C25H37NO3 [M + H]+ C25H38NO3+ Alkaloids 0.948 Lysine alkaloids 0.964 Piperidine alkaloids 0.993 Organoheterocyclic compounds 0.988 Piperidines 0.923 N-acylpiperidines 0.918 N-acylpiperidines 0.918 Organic compounds; Organoheterocyclic compounds; Phenols; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 400.285 814 13.570 731135171910205854 731118007878588350 10898 +1 C27H36O3 [M + H]+ C27H37O3+ Terpenoids 0.998 Apocarotenoids 0.900 Apocarotenoids (β-) 0.653 Lipids and lipid-like molecules 0.990 Prenol lipids 0.963 Retinoids 0.757 Retinoids 0.757 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Branched fatty acids; Unsaturated fatty acids; Monocarboxylic acids and derivatives; Carboxylic acids; Retinoids; Carbonyl compounds; Medium-chain fatty acids; Cyclic ketones; Methyl-branched fatty acids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 409.274 814 13.570 731135066461208501 731118007945697218 10899 +1 C27H34O3 [M + H]+ C27H35O3+ Terpenoids 0.967 Carotenoids (C40) 0.219 Apocarotenoids (β-) 0.138 Lipids and lipid-like molecules 0.879 Prenol lipids 0.675 Prenol lipids 0.675 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Cyclic ketones; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 407.259 814 13.573 731135079761346543 731118007996028870 10900 +1 C25H37NO2 [M + H]+ C25H38NO2+ Fatty acids 0.226 Fatty amides 0.269 N-acyl amines 0.297 Benzenoids 0.998 Phenols 0.962 1-hydroxy-2-unsubstituted benzenoids 0.973 1-hydroxy-2-unsubstituted benzenoids 0.973 Organic compounds; Phenols; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Benzenoids; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 384.290 815 13.576 731135164104606068 731118008042166218 10901 +1 C30H42N2O4 [M + H]+ C30H43N2O4+ Alkaloids 0.967 Lysine alkaloids 0.962 Piperidine alkaloids 0.990 Organoheterocyclic compounds 1.000 Benzodioxoles 0.968 Benzodioxoles 0.968 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 495.323 815 13.579 731135107598942371 731118008088303566 10902 +1 C16H27NO [M + H]+ C16H28NO+ Fatty acids 0.998 Fatty amides 0.996 N-acyl amines 0.980 Lipids and lipid-like molecules 0.939 Fatty Acyls 0.941 Fatty amides 0.914 N-acyl amines 0.918 N-acyl amines 0.918 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 250.217 815 13.581 731135108836262073 731118008134440914 10903 +1 C20H29NO [M + H]+ C20H30NO+ Alkaloids 0.444 Lysine alkaloids 0.723 Piperidine alkaloids 0.759 Organoheterocyclic compounds 0.884 Piperidines 0.838 N-acylpiperidines 0.914 N-acylpiperidines 0.914 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 300.233 815 13.584 731135166646354303 731118008176383958 10904 +1 C41H44N2O6 [M + H]+ C41H45N2O6+ Alkaloids 0.955 Lysine alkaloids 0.509 Piperidine alkaloids 0.781 Organic acids and derivatives 0.950 Carboxylic acids and derivatives 0.919 Amino acids, peptides, and analogues 0.608 Amino acids and derivatives 0.609 Amino acids and derivatives 0.609 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 661.328 815 13.587 731135146832462137 731118008256075742 10906 +1 C25H29NO3 [M + H]+ C25H30NO3+ Alkaloids 0.998 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 392.223 815 13.587 731135157636989260 731118008293824482 10907 +1 C22H37NO2 [M + H]+ C22H38NO2+ Fatty acids 0.967 Fatty amides 0.714 N-acyl ethanolamines (endocannabinoids) 0.574 Lipids and lipid-like molecules 0.707 Fatty Acyls 0.612 Fatty amides 0.575 Fatty amides 0.575 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 348.290 815 13.588 731135160698831191 731118008335767526 10908 +1 C19H29NO [M + H]+ C19H30NO+ Alkaloids 0.938 Lysine alkaloids 0.904 Piperidine alkaloids 0.876 Organoheterocyclic compounds 0.992 Piperidines 0.984 N-acylpiperidines 0.984 N-acylpiperidines 0.984 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 288.233 816 13.595 731135162129088877 731118008381904874 10909 +1 C34H42N2O4 [M + H]+ C34H43N2O4+ Alkaloids 0.805 Ornithine alkaloids 0.134 Isoquinoline alkaloids 0.081 Organic acids and derivatives 0.863 Carboxylic acids and derivatives 0.843 Amino acids, peptides, and analogues 0.525 Amino acids and derivatives 0.524 Amino acids and derivatives 0.524 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Phenols; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 543.323 816 13.598 731135079518076901 731118008474179570 10911 +1 C23H37NO [M + H]+ C23H38NO+ Alkaloids 0.538 Lysine alkaloids 0.608 Piperidine alkaloids 0.734 Organoheterocyclic compounds 0.962 Piperidines 0.883 N-acylpiperidines 0.914 N-acylpiperidines 0.914 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 344.295 816 13.598 731135082223403004 731118008520316918 10912 +1 C34H42N2O4 [M + Na]+ C34H42N2NaO4+ Alkaloids 0.519 Nicotinic acid alkaloids 0.272 Open-chain polyketides 0.274 Organic acids and derivatives 0.908 Carboxylic acids and derivatives 0.830 Amino acids, peptides, and analogues 0.522 Amino acids and derivatives 0.522 Amino acids and derivatives 0.522 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 565.305 816 13.599 731135086312849420 731118008562259962 10913 +1 C36H44N2O6 [M + H]+ C36H45N2O6+ Alkaloids 0.291 Linear polyketides 0.210 Piperidine alkaloids 0.355 Lipids and lipid-like molecules 0.604 Fatty Acyls 0.512 Fatty amides 0.604 N-acyl amines 0.617 N-acyl amines 0.617 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 601.328 816 13.600 731135092956627004 731118008604203006 10914 +1 C22H30O3 [M + H]+ C22H31O3+ Polyketides 0.625 Aromatic polyketides 0.885 Catechols with side chains 0.928 Benzenoids 1.000 Benzene and substituted derivatives 0.994 Benzoic acids and derivatives 0.986 Hydroxybenzoic acid derivatives 0.982 Salicylic acids 0.853 Organic compounds; Lipids and lipid-like molecules; Phenols; Benzoic acids and derivatives; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Salicylic acid and derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Hydroxybenzoic acid derivatives; Benzene and substituted derivatives; Benzenoids; Salicylic acids; Benzoic acids; Vinylogous acids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 343.227 816 13.602 731135122409029863 731118008692283398 10916 +1 C30H41NO5 [M + H]+ C30H42NO5+ Amino acids and Peptides 0.549 Cyclic polyketides 0.312 3-Decalinoyltetramic acids 0.348 Organoheterocyclic compounds 0.938 Lactams 0.550 Lactams 0.550 Organic compounds; Organoheterocyclic compounds; Ketones; Alcohols and polyols; Lactams; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 496.306 816 13.603 731135105652785292 731118008776169486 10918 +1 C41H46N2O7 [M + H]+ C41H47N2O7+ Alkaloids 0.987 Lysine alkaloids 0.962 Piperidine alkaloids 0.984 Organoheterocyclic compounds 1.000 Benzodioxoles 0.993 Benzodioxoles 0.993 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 679.338 816 13.603 731135136694829316 731118008738420746 10917 +1 C29H44O7 [M + H]+ C29H45O7+ Terpenoids 0.571 Triterpenoids 0.135 Linear diarylheptanoids 0.053 Phenylpropanoids and polyketides 0.952 Cinnamic acids and derivatives 0.973 Hydroxycinnamic acids and derivatives 0.973 Coumaric acids and derivatives 0.933 Coumaric acids and derivatives 0.933 Organic compounds; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 505.317 816 13.605 731135106940436631 731118008813918226 10919 +1 C14H28FNO2 [M + Na]+ C14H28FNNaO2+ Alkaloids 0.679 Pseudoalkaloids (transamidation) 0.157 Phenylalanine-derived alkaloids 0.168 Benzenoids 0.928 Benzene and substituted derivatives 0.902 Halobenzenes 0.826 Fluorobenzenes 0.844 Fluorobenzenes 0.844 Organic compounds; Halobenzenes; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl fluorides; Fluorobenzenes; Organofluorides; Dialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Secondary amines; Aryl halides; Aralkylamines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 284.199 816 13.607 731135208618754807 731118008990079010 10923 +1 C17H27NO [M + H]+ C17H28NO+ Alkaloids 0.897 Lysine alkaloids 0.964 Piperidine alkaloids 0.901 Organoheterocyclic compounds 0.938 Piperidines 0.897 N-acylpiperidines 0.652 N-acylpiperidines 0.652 Organic compounds; Organoheterocyclic compounds; Phenols; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 262.217 816 13.608 731135167497798037 731118009044604966 10924 +1 C36H40N2O6 [M + Na]+ C36H40N2NaO6+ Alkaloids 0.984 Tyrosine alkaloids 0.956 Isoquinoline alkaloids 0.709 Organic acids and derivatives 0.581 Carboxylic acids and derivatives 0.593 Amino acids, peptides, and analogues 0.555 Amino acids and derivatives 0.555 Amino acids and derivatives 0.555 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 619.279 817 13.609 731135212418794285 731118009128491054 10926 +1 C36H40N2O6 [M + H]+ C36H41N2O6+ Alkaloids 0.992 Lysine alkaloids 0.974 Piperidine alkaloids 0.995 Organoheterocyclic compounds 1.000 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 597.297 817 13.609 731135403926522063 731118009090742314 10925 +1 C36H42N2O6 [M + H]+ C36H43N2O6+ Alkaloids 0.523 Tyrosine alkaloids 0.079 Isoquinoline alkaloids 0.204 Organic acids and derivatives 0.894 Carboxylic acids and derivatives 0.743 Amino acids, peptides, and analogues 0.510 Amino acids and derivatives 0.508 Amino acids and derivatives 0.508 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 599.313 817 13.610 731135219934987114 731118009166239794 10927 +1 C24H31NO3 [M + H]+ C24H32NO3+ Alkaloids 0.908 Lysine alkaloids 0.985 Piperidine alkaloids 0.994 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 382.238 817 13.613 731135177157280181 731118009287874618 10930 +1 C37H68NO9P [M + H]+ C37H69NO9P+ Fatty acids 1.000 Glycerophospholipids 1.000 Glycerophosphocholines 0.991 Lipids and lipid-like molecules 0.990 Glycerophospholipids 0.999 Glycerophosphocholines 0.999 Phosphatidylcholines 0.994 Phosphatidylcholines 0.994 Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphocholines; Phosphatidylcholines; Carbonyl compounds; Glycerophosphocholines; Amines; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 702.471 817 13.613 731135222900360078 731118009325623358 10931 +1 C32H38N2O4 [M + H]+ C32H39N2O4+ Amino acids and Peptides 0.246 Ornithine alkaloids 0.037 Macrocyclic tetramic acids 0.060 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.949 Alkyl aryl ethers 0.887 Alkyl aryl ethers 0.887 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 515.291 817 13.613 731135263232787573 731118009367566402 10932 +1 C19H36O3 [M + H]+ C19H37O3+ Fatty acids 0.999 Glycerolipids 0.989 Monoacylglycerols 0.968 Lipids and lipid-like molecules 0.986 Glycerolipids 0.952 Monoradylglycerols 0.834 Monoacylglycerols 0.869 1-monoacylglycerols 0.579 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Glycerolipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Carboxylic acid derivatives; Monoacylglycerols; Monocarboxylic acids and derivatives; Carboxylic acid esters; 1-monoacylglycerols; Carbonyl compounds; Monoradylglycerols; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 313.274 817 13.619 731135177664790976 731118009405315142 10933 +1 C23H33NO3 [M + Na]+ C23H33NNaO3+ Alkaloids 0.851 Lysine alkaloids 0.955 Piperidine alkaloids 0.993 Organoheterocyclic compounds 0.999 Benzodioxoles 0.989 Benzodioxoles 0.989 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 394.236 817 13.619 731135188813251126 731118009443063882 10934 +1 C24H31NO2 [M + H]+ C24H32NO2+ Amino acids and Peptides 0.240 Pseudoalkaloids (transamidation) 0.195 Cinnamic acid amides 0.133 Benzenoids 0.943 Phenol ethers 0.882 Anisoles 0.847 Anisoles 0.847 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 366.243 817 13.621 731135167116116361 731118009531144270 10935 +1 C26H37NO4 [M + H]+ C26H38NO4+ Alkaloids 0.546 Linear polyketides 0.208 Isoquinoline alkaloids 0.143 Organoheterocyclic compounds 0.953 Benzodioxoles 0.546 Benzodioxoles 0.546 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 428.280 817 13.621 731135272988738755 731118009573087314 10936 +1 C15H26O [M - H2O + H]+ C15H25+ Terpenoids 0.970 Sesquiterpenoids 0.912 Norlabdane diterpenoids 0.209 Lipids and lipid-like molecules 0.785 Prenol lipids 0.718 Sesquiterpenoids 0.577 Sesquiterpenoids 0.577 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 205.195 817 13.622 731135273101984974 731118009665362006 10937 +1 C39H59NO6 [M + Na]+ C39H59NNaO6+ Fatty acids 1.000 Glycerolipids 0.963 Diacylglycerols 0.315 Lipids and lipid-like molecules 0.977 Fatty Acyls 0.980 Fatty acid esters 0.981 Fatty acid esters 0.981 Organic compounds; Lipids and lipid-like molecules; Glycerolipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 660.424 817 13.622 731135867841713764 731118009724082266 10938 +1 C40H44N2O6 [M + H]+ C40H45N2O6+ Alkaloids 0.996 Lysine alkaloids 0.991 Piperidine alkaloids 0.996 Alkaloids and derivatives 0.506 Alkaloids and derivatives 0.506 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 649.328 817 13.623 731135965313145333 731118009812162658 10940 +1 C24H37NO4 [M - H2O + H]+ C24H36NO3+ Alkaloids 0.611 Lysine alkaloids 0.590 Piperidine alkaloids 0.719 Lipids and lipid-like molecules 0.639 Fatty Acyls 0.692 Fatty amides 0.629 N-acyl amines 0.694 N-acyl amines 0.694 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 386.269 817 13.625 731135229229564889 731118009849911398 10941 +1 C23H33NO3 [M + H]+ C23H34NO3+ Alkaloids 0.952 Lysine alkaloids 0.963 Piperidine alkaloids 0.995 Lipids and lipid-like molecules 0.713 Fatty Acyls 0.724 Fatty amides 0.632 N-acyl amines 0.524 N-acyl amines 0.524 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 372.254 818 13.626 731135114687316188 731118009896048746 10942 +1 C24H37NO4 [M + Na]+ C24H37NNaO4+ Alkaloids 0.261 Pseudoalkaloids (transamidation) 0.176 Open-chain polyketides 0.103 Benzenoids 0.548 Benzenoids 0.548 Organic compounds; Ketones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 426.262 818 13.627 731135230286529508 731118009971546222 10943 +1 C24H37NO4 [M + H]+ C24H38NO4+ Fatty acids 0.510 Linear polyketides 0.228 Piperidine alkaloids 0.164 Lipids and lipid-like molecules 0.660 Fatty Acyls 0.702 Fatty amides 0.728 N-acyl amines 0.747 N-acyl amines 0.747 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 404.280 818 13.628 731135234803794945 731118010009294962 10945 +1 C25H38ClNO5 [M + K]+ C25H38ClKNO5+ Polyketides 0.906 Oligopeptides 0.597 Azaphilones 0.717 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbonyl compounds 0.963 Ketones 0.748 Cyclic ketones 0.615 Organic compounds; Organoheterocyclic compounds; Ketones; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Organochlorides; Carbonyl compounds; Vinyl chlorides; Vinyl halides; Cyclic ketones; Haloalkenes; Chloroalkenes; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 506.205 818 13.629 731135173940249002 731118010088986746 10947 +1 C23H38N2O4 [M + H]+ C23H39N2O4+ Alkaloids 0.570 Ornithine alkaloids 0.076 Polyamines 0.022 Lipids and lipid-like molecules 0.656 Fatty Acyls 0.645 Fatty amides 0.714 N-acyl amines 0.732 N-acyl amines 0.732 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Alkanolamines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 407.289 818 13.629 731135279515075822 731118010051238006 10946 +1 C36H44N2O4 [M + H]+ C36H45N2O4+ Alkaloids 0.370 Ornithine alkaloids 0.067 Isoquinoline alkaloids 0.033 Organic acids and derivatives 0.926 Carboxylic acids and derivatives 0.899 Amino acids, peptides, and analogues 0.589 Amino acids and derivatives 0.588 Amino acids and derivatives 0.588 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 569.338 818 13.630 731135489129614311 731118010130929790 10948 +1 C24H29NO3 [M + H]+ C24H30NO3+ Alkaloids 0.816 Lysine alkaloids 0.973 Piperidine alkaloids 0.989 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 380.223 818 13.632 731135884845422360 731118010214815878 10950 +1 C34H67N5O8 [M + H]+ C34H68N5O8+ Amino acids and Peptides 0.960 Oligopeptides 0.988 Cyclic peptides 0.790 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.995 Amino acids, peptides, and analogues 0.906 Peptides 0.544 Peptides 0.544 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Macrolactams; Alcohols and polyols; Lactams; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 674.506 818 13.633 731135489519684594 731118010256758922 10951 +2 C20H32FNO4 [M + K]+ C20H32FKNO4+ Fatty acids 0.608 Fatty Acids and Conjugates 0.147 Halogenated fatty acids 0.069 Benzenoids 0.989 Benzene and substituted derivatives 0.981 Halobenzenes 0.959 Fluorobenzenes 0.963 Fluorobenzenes 0.963 Organic compounds; Lipids and lipid-like molecules; Halobenzenes; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl fluorides; Fluorobenzenes; Monocarboxylic acids and derivatives; Carboxylic acids; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl halides; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 408.194 818 13.634 731135191359193712 731118010344839314 10953 +1 C34H38O11 [M + Na]+ C34H38NaO11+ Polyketides 0.900 Aromatic polyketides 0.898 Depsides and depsidones 0.928 Benzenoids 0.846 Phenols 0.608 Phenols 0.608 Organic compounds; Organoheterocyclic compounds; Lactones; Ketones; Alcohols and polyols; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Methyl esters; Vinylogous acids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 645.233 818 13.635 731135239300088876 731118010411948182 10954 +1 C34H38O11 [M + H]+ C34H39O11+ Polyketides 0.793 Aromatic polyketides 0.272 Tetraketide meroterpenoids 0.568 Benzenoids 0.730 Benzenoids 0.730 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Methyl esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 623.251 818 13.636 731135180693078471 731118010491639962 10955 +1 C18H31NO [M + H]+ C18H32NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.998 Lipids and lipid-like molecules 0.987 Fatty Acyls 0.987 Fatty amides 0.978 N-acyl amines 0.981 N-acyl amines 0.981 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 278.248 818 13.636 731135182354022877 731118010533583006 10957 +1 C22H35NO2 [M + H]+ C22H36NO2+ Fatty acids 0.972 Fatty amides 0.886 N-acyl amines 0.465 Lipids and lipid-like molecules 0.801 Fatty Acyls 0.739 Fatty amides 0.772 N-acyl amines 0.743 N-acyl amines 0.743 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 346.275 818 13.637 731135185763992045 731118010609080482 10958 +1 C32H56N2O2 [M + H]+ C32H57N2O2+ Alkaloids 0.839 Lysine alkaloids 0.599 Piperidine alkaloids 0.587 Benzenoids 0.783 Benzene and substituted derivatives 0.522 Benzene and substituted derivatives 0.522 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 501.442 818 13.641 731135167908839833 731118010722326702 10962 +1 C24H33NO3 [M + H]+ C24H34NO3+ Fatty acids 0.143 Fatty amides 0.180 Piperidine alkaloids 0.122 Lipids and lipid-like molecules 0.843 Fatty Acyls 0.857 Fatty amides 0.804 N-acyl amines 0.767 N-acyl amines 0.767 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 384.254 819 13.643 731135188700004898 731118010764269746 10963 +1 C28H35NO5 [M + H]+ C28H36NO5+ Amino acids and Peptides 0.491 Cyclic polyketides 0.434 Isoquinoline alkaloids 0.095 Benzenoids 0.894 Benzene and substituted derivatives 0.546 Benzene and substituted derivatives 0.546 Organic compounds; Organoheterocyclic compounds; Ketones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 466.259 819 13.646 731135187156501015 731118010843961530 10965 +1 C39H48N2O7 [M + H]+ C39H49N2O7+ Amino acids and Peptides 0.373 Tyrosine alkaloids 0.125 Isoquinoline alkaloids 0.129 Organoheterocyclic compounds 0.985 Benzodioxoles 0.705 Benzodioxoles 0.705 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 657.354 819 13.647 731135202423767735 731118010890098878 10966 +1 C15H29NO [M + H]+ C15H30NO+ Fatty acids 0.991 Fatty amides 0.990 Primary amides 0.726 Lipids and lipid-like molecules 0.910 Fatty Acyls 0.878 Fatty amides 0.902 N-acyl amines 0.837 N-acyl amines 0.837 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 240.233 819 13.648 731135342899398454 731118010944624834 10967 +1 C23H31NO3 [M + H]+ C23H32NO3+ Alkaloids 0.999 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 370.238 819 13.649 731135197310911099 731118010994956486 10968 +1 C15H24O [M - H2O + H]+ C15H23+ Terpenoids 0.995 Sesquiterpenoids 0.949 Caryophyllane sesquiterpenoids 0.175 Lipids and lipid-like molecules 0.844 Prenol lipids 0.849 Sesquiterpenoids 0.612 Sesquiterpenoids 0.612 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 203.180 819 13.649 731135198279795344 731118011045288138 10969 +1 C20H35NO2 [M + H]+ C20H36NO2+ Fatty acids 0.998 Fatty amides 0.989 N-acyl ethanolamines (endocannabinoids) 0.994 Lipids and lipid-like molecules 0.905 Fatty Acyls 0.854 Fatty amides 0.838 N-acyl amines 0.764 N-acyl amines 0.764 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acylethanolamines; Secondary carboxylic acid amides; Carbonyl compounds; 1,2-aminoalcohols; Amines; Alkanolamines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 322.275 819 13.650 731135203715613378 731118011087231182 10970 +1 C35H44N2O4 [M + H]+ C35H45N2O4+ Alkaloids 0.894 Lysine alkaloids 0.595 Piperidine alkaloids 0.919 Organoheterocyclic compounds 1.000 Benzodioxoles 0.832 Benzodioxoles 0.832 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 557.338 819 13.652 731135802267964297 731118011129174226 10971 +1 C30H58N2O2 [M + H]+ C30H59N2O2+ Fatty acids 1.000 Fatty amides 0.808 N-acyl ethanolamines (endocannabinoids) 0.242 Lipids and lipid-like molecules 0.960 Fatty Acyls 0.967 Fatty amides 0.943 N-acyl amines 0.943 N-acyl amines 0.943 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Quaternary ammonium salts; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 479.458 819 13.655 731135185919181305 731118011166922966 10972 +1 C31H37NO5 [M + H]+ C31H38NO5+ Alkaloids 0.433 Tyrosine alkaloids 0.160 Piperidine alkaloids 0.247 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.886 Alkyl aryl ethers 0.653 Alkyl aryl ethers 0.653 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Cyclic alcohols and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 504.275 819 13.657 731135198585979541 731118011204671706 10973 +1 C10H23N2O2 [M + H]+ C10H24N2O2+ Fatty acids 0.443 Fatty Acids and Conjugates 0.254 Aminoacids 0.100 Organic oxygen compounds 0.999 Organooxygen compounds 0.905 Carbonyl compounds 0.811 Carbonyl compounds 0.811 Organic compounds; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 204.183 820 13.659 731135203992437448 731118011242420446 10974 +1 C28H37NO5 [M + H]+ C28H38NO5+ Amino acids and Peptides 0.256 Linear polyketides 0.281 Piperidine alkaloids 0.482 Benzenoids 0.805 Benzenoids 0.805 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 468.275 820 13.660 731135209696690939 731118011284363490 10975 +1 C24H31NO3 [M + Na]+ C24H31NNaO3+ Alkaloids 0.396 Lysine alkaloids 0.322 Piperidine alkaloids 0.473 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.905 Alkyl aryl ethers 0.524 Alkyl aryl ethers 0.524 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 404.221 820 13.661 731135217082860367 731118011326306534 10976 +1 C25H37NO4 [M + H]+ C25H38NO4+ Alkaloids 0.995 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 416.280 820 13.664 731135191782818420 731118011364055274 10977 +1 C26H35NO5 [M + H]+ C26H36NO5+ Polyketides 0.144 Cyclic polyketides 0.235 Simple coumarins 0.113 Benzenoids 0.961 Phenol ethers 0.852 Anisoles 0.711 Anisoles 0.711 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 442.259 820 13.664 731135197935862405 731118011410192622 10978 +1 C27H40N2O4 [M + H]+ C27H41N2O4+ Amino acids and Peptides 0.582 Linear polyketides 0.719 Open-chain polyketides 0.622 Lipids and lipid-like molecules 0.637 Lipids and lipid-like molecules 0.637 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 457.307 820 13.665 731135205678547658 731118011452135666 10979 +1 C23H29NO2 [M + H]+ C23H30NO2+ Alkaloids 0.973 Nicotinic acid alkaloids 0.634 Pyridine alkaloids 0.632 Benzenoids 0.845 Benzenoids 0.845 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Organonitrogen compounds; Organooxygen compounds; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 352.228 820 13.668 731135211361829638 731118011540216058 10981 +1 C25H33NO4 [M + Na]+ C25H33NNaO4+ Alkaloids 0.954 Tyrosine alkaloids 0.510 Isoquinoline alkaloids 0.664 Benzenoids 0.967 Phenol ethers 0.803 Anisoles 0.767 Anisoles 0.767 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 434.231 820 13.669 731135257423676515 731118011582159102 10982 +1 C32H63N5O7 [M + H]+ C32H64N5O7+ Amino acids and Peptides 0.963 Oligopeptides 0.977 Cyclic peptides 0.645 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.992 Amino acids, peptides, and analogues 0.926 Peptides 0.634 Oligopeptides 0.523 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Oligopeptides; Chemical entities 630.480 820 13.669 731135212079055654 731118011628296450 10983 +1 C26H35NO5 [M + Na]+ C26H35NNaO5+ Alkaloids 0.182 Tyrosine alkaloids 0.137 Isoquinoline alkaloids 0.202 Benzenoids 0.959 Phenol ethers 0.872 Anisoles 0.843 Anisoles 0.843 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 464.241 820 13.670 731135223533699994 731118011670239494 10984 +1 C25H36N2O2 [M + H]+ C25H37N2O2+ Alkaloids 0.860 Pseudoalkaloids (transamidation) 0.437 Terpenoid alkaloids 0.078 Organoheterocyclic compounds 0.942 Heteroaromatic compounds 0.741 Heteroaromatic compounds 0.741 Organic compounds; Organoheterocyclic compounds; Organonitrogen compounds; Organooxygen compounds; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 397.286 820 13.670 731135282522391841 731118011712182538 10985 +1 C25H37NO4 [M + Na]+ C25H37NNaO4+ Alkaloids 0.475 Tyrosine alkaloids 0.949 Isoquinoline alkaloids 0.328 Organic oxygen compounds 0.991 Organooxygen compounds 0.996 Ethers 0.648 Alkyl aryl ethers 0.506 Alkyl aryl ethers 0.506 Organic compounds; Alkyl aryl ethers; Alcohols and polyols; Phenols; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Benzenoids; Amines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 438.262 820 13.671 731135283449333037 731118011749931278 10986 +1 C21H29NO [M + H]+ C21H30NO+ Alkaloids 0.743 Lysine alkaloids 0.707 Piperidine alkaloids 0.710 Organoheterocyclic compounds 0.956 Piperidines 0.938 N-acylpiperidines 0.968 N-acylpiperidines 0.968 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 312.233 820 13.672 731135259655046254 731118011796068626 10987 +1 C36H44O11 [M + H]+ C36H45O11+ Polyketides 0.772 Naphthalenes 0.216 Bisnaphthalenes 0.295 Organoheterocyclic compounds 0.765 Naphthopyrans 0.552 Naphthopyrans 0.552 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Pyrans; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Naphthopyrans; Carbonyl compounds; Benzenoids; Methyl esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 653.298 820 13.673 731135808802689989 731118011833817366 10988 +1 C38H53N3O3 [M + H]+ C38H54N3O3+ Alkaloids 0.687 Pseudoalkaloids (transamidation) 0.550 Steroidal alkaloids 0.439 Organic acids and derivatives 0.813 Carboxylic acids and derivatives 0.758 Amino acids, peptides, and analogues 0.550 Amino acids and derivatives 0.547 Amino acids and derivatives 0.547 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Ketones; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 600.418 820 13.674 731135211911283484 731118011879954714 10989 +1 C22H33NO3 [M + H]+ C22H34NO3+ Alkaloids 0.495 Lysine alkaloids 0.340 Piperidine alkaloids 0.655 Lipids and lipid-like molecules 0.799 Fatty Acyls 0.833 Fatty amides 0.837 N-acyl amines 0.771 N-acyl amines 0.771 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 360.254 821 13.675 731135267955573923 731118011917703454 10990 +1 C23H27NO2 [M + H]+ C23H28NO2+ Alkaloids 0.917 Tryptophan alkaloids 0.203 Terpenoid alkaloids 0.141 Benzenoids 0.729 Benzenoids 0.729 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Organonitrogen compounds; Organooxygen compounds; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 350.212 821 13.677 731135211600904977 731118011959646498 10991 +1 C14H18O [M + H]+ C14H19O+ Terpenoids 0.986 Sesquiterpenoids 0.940 Humulane sesquiterpenoids 0.489 Lipids and lipid-like molecules 0.717 Prenol lipids 0.755 Sesquiterpenoids 0.519 Sesquiterpenoids 0.519 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 203.143 821 13.682 731135803593364373 731118012005783846 10992 +1 C18H29NO [M + H]+ C18H30NO+ Fatty acids 0.943 Fatty amides 0.924 N-acyl amines 0.737 Lipids and lipid-like molecules 0.652 Fatty Acyls 0.604 Fatty amides 0.595 N-acyl amines 0.568 N-acyl amines 0.568 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 276.233 821 13.684 731135212754338616 731118012098058542 10994 +1 C18H27NO [M + H]+ C18H28NO+ Alkaloids 0.645 Ornithine alkaloids 0.228 Piperidine alkaloids 0.101 Benzenoids 0.945 Benzene and substituted derivatives 0.862 Benzene and substituted derivatives 0.862 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 274.217 821 13.685 731135804583220124 731118012144195890 10995 +1 C28H60NO8P [M + H]+ C28H61NO8P+ Fatty acids 0.862 Linear polyketides 0.547 Open-chain polyketides 0.881 Organic acids and derivatives 0.743 Organic phosphoric acids and derivatives 0.931 Phosphate esters 0.936 Alkyl phosphates 0.906 Dialkyl phosphates 0.763 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Organic phosphoric acids and derivatives; Phosphate esters; Secondary alcohols; Amines; Alkyl phosphates; Dialkyl phosphates; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 570.412 821 13.686 731135218974491482 731118012261636414 10998 +1 C15H30FNO2 [M + Na]+ C15H30FNNaO2+ Fatty acids 0.317 Fatty amides 0.212 N-acyl amines 0.062 Benzenoids 0.538 Benzene and substituted derivatives 0.609 Benzene and substituted derivatives 0.609 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Alkyl fluorides; Carboxylic acid derivatives; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Alkyl halides; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 298.215 821 13.686 731135219876266853 731118012299385154 10999 +1 C21H37NO2 [M + H]+ C21H38NO2+ Fatty acids 0.990 Fatty amides 0.874 N-acyl amines 0.560 Lipids and lipid-like molecules 0.947 Fatty Acyls 0.906 Fatty amides 0.896 N-acyl amines 0.902 N-acyl amines 0.902 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 336.290 821 13.690 731135270321161401 731118012337133894 11000 +1 C23H33NO6 [M + H]+ C23H34NO6+ Terpenoids 0.586 Macrolides 0.361 Antimycins 0.051 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.992 Amino acids, peptides, and analogues 0.559 Amino acids and derivatives 0.565 Amino acids and derivatives 0.565 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Benzoic acids and derivatives; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 420.239 822 13.693 731135224418698161 731118012374882634 11001 +1 C26H33N5O2 [M + H]+ C26H34N5O2+ Alkaloids 0.578 Tryptophan alkaloids 0.041 Carboline alkaloids 0.016 Benzenoids 0.789 Benzenoids 0.789 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 448.270 822 13.694 731135227358905282 731118012416825678 11002 +1 C19H35NO2S [M + H]+ C19H36NO2S+ Fatty acids 0.890 Fatty amides 0.819 Primary amides 0.378 Lipids and lipid-like molecules 0.512 Lipids and lipid-like molecules 0.512 Organic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Sulfones; Carboxylic acid derivatives; Sulfonyls; Carbonyl compounds; Sulfinyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 342.246 822 13.697 731135232509510633 731118012454574418 11003 +1 C42H60N2O4 [M + H]+ C42H61N2O4+ Alkaloids 0.399 Pseudoalkaloids (transamidation) 0.106 Piperidine alkaloids 0.086 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.900 Alkyl aryl ethers 0.606 Alkyl aryl ethers 0.606 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 657.463 822 13.697 731135267510977686 731118012530071898 11005 +1 C25H32O [M + H]+ C25H33O+ Terpenoids 0.999 Carotenoids (C40) 0.460 Apocarotenoids (β-) 0.596 Lipids and lipid-like molecules 0.980 Prenol lipids 0.973 Prenol lipids 0.973 Organic compounds; Lipids and lipid-like molecules; Aldehydes; Prenol lipids; Organooxygen compounds; Carbonyl compounds; Alpha,beta-unsaturated aldehydes; Enals; Alpha,beta-unsaturated carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 349.253 822 13.697 731135284426605881 731118012605569378 11007 +1 C16H29NO [M + H]+ C16H30NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.983 Lipids and lipid-like molecules 0.969 Fatty Acyls 0.970 Fatty amides 0.963 N-acyl amines 0.947 N-acyl amines 0.947 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 252.232 822 13.698 731135220119536501 731118012764952946 11011 +1 C23H29NO3 [M + H]+ C23H30NO3+ Alkaloids 0.999 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 368.222 822 13.698 731135233717470198 731118012718815598 11010 +1 C16H28N6O4 [M + H]+ C16H29N6O4+ Alkaloids 0.874 Histidine alkaloids 0.416 Imidazole alkaloids 0.415 Organoheterocyclic compounds 1.000 Benzodioxoles 0.518 Benzodioxoles 0.518 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 369.226 822 13.700 731135221063254910 731118012806895990 11012 +1 C30H59N5O6 [M + H]+ C30H60N5O6+ Amino acids and Peptides 0.941 Oligopeptides 0.947 Cyclic peptides 0.660 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.987 Amino acids, peptides, and analogues 0.845 Peptides 0.531 Peptides 0.531 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 586.454 822 13.702 731135284825064806 731118012857227642 11013 +1 C26H38N2O3 [M + H]+ C26H39N2O3+ Alkaloids 0.454 Lysine alkaloids 0.298 Piperidine alkaloids 0.439 Lipids and lipid-like molecules 0.605 Fatty Acyls 0.520 Fatty amides 0.604 N-acyl amines 0.652 N-acyl amines 0.652 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; N-acylpyrrolidines; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 427.296 822 13.702 731135266877637771 731118012903364990 11014 +1 C25H34O2 [M + H]+ C25H35O2+ Terpenoids 0.991 Apocarotenoids 0.410 Apocarotenoids (β-) 0.381 Lipids and lipid-like molecules 0.986 Prenol lipids 0.935 Retinoids 0.658 Retinoids 0.658 Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Unsaturated fatty acids; Monocarboxylic acids and derivatives; Carboxylic acid esters; Diterpenoids; Retinoids; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 367.263 822 13.704 731135276809749725 731118012949502338 11015 +1 C22H31NO3 [M + H]+ C22H32NO3+ Alkaloids 0.843 Lysine alkaloids 0.720 Piperidine alkaloids 0.738 Organoheterocyclic compounds 1.000 Benzodioxoles 0.989 Benzodioxoles 0.989 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 358.238 822 13.705 731135222409626504 731118013024999814 11016 +1 C23H37NO [M + H]+ C23H38NO+ Alkaloids 0.546 Lysine alkaloids 0.613 Piperidine alkaloids 0.702 Organoheterocyclic compounds 0.969 Piperidines 0.908 N-acylpiperidines 0.932 N-acylpiperidines 0.932 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 344.295 823 13.714 731135224443863995 731118013075331466 11018 +1 C22H31NO3 [M + Na]+ C22H31NNaO3+ Alkaloids 0.227 Diterpenoids 0.122 Piperidine alkaloids 0.114 Benzenoids 0.974 Benzene and substituted derivatives 0.928 Benzene and substituted derivatives 0.928 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Tertiary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 380.220 823 13.714 731135235734930444 731118013113080206 11019 +1 C25H30O4 [M + H3N + H]+ C25H34NO4+ Terpenoids 0.970 Diterpenoids 0.431 Androstane steroids 0.032 Lipids and lipid-like molecules 0.801 Steroids and steroid derivatives 0.549 Steroids and steroid derivatives 0.549 Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 412.249 823 13.716 731135220555744123 731118013155023250 11020 +1 C22H37NO2 [M + H]+ C22H38NO2+ Fatty acids 0.998 Fatty amides 0.963 N-acyl amines 0.562 Lipids and lipid-like molecules 0.945 Fatty Acyls 0.921 Fatty amides 0.913 N-acyl amines 0.893 N-acyl amines 0.893 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 348.290 823 13.718 731135223797941158 731118013196966294 11021 +1 C36H44N2O4 [M + H]+ C36H45N2O4+ Alkaloids 0.985 Tyrosine alkaloids 0.779 Isoquinoline alkaloids 0.550 Organic acids and derivatives 0.395 Carboxylic acids and derivatives 0.574 Amino acids, peptides, and analogues 0.596 Amino acids and derivatives 0.594 Amino acids and derivatives 0.594 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Piperidines; Ethers; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 569.338 823 13.720 731135248993125452 731118013247297946 11022 +1 C29H43N7O5 [M + H]+ C29H44N7O5+ Amino acids and Peptides 0.974 Oligopeptides 0.910 Cyclic peptides 0.731 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.988 Amino acids, peptides, and analogues 0.975 Peptides 0.623 Peptides 0.623 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Pyrrolidinecarboxamides; Alpha amino acid amides; Benzenoids; N-acylpyrrolidines; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Valine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 570.341 823 13.720 731135309474989529 731118013289240990 11023 +1 C24H31NO3 [M + H]+ C24H32NO3+ Alkaloids 0.852 Lysine alkaloids 0.972 Piperidine alkaloids 0.991 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 382.238 823 13.721 731135282232984855 731118013339572642 11024 +1 C40H46N2O8 [M + H]+ C40H47N2O8+ Alkaloids 0.775 Coumarins 0.230 Piperidine alkaloids 0.158 Organoheterocyclic compounds 0.949 Piperidines 0.724 N-acylpiperidines 0.679 N-acylpiperidines 0.679 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 683.334 823 13.722 731135319465821758 731118013490567590 11025 +1 C37H44N2O6 [M + H]+ C37H45N2O6+ Alkaloids 0.986 Lysine alkaloids 0.955 Piperidine alkaloids 0.991 Organoheterocyclic compounds 1.000 Benzodioxoles 0.988 Benzodioxoles 0.988 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 613.328 824 13.727 731135242450011191 731118013532510634 11026 +1 C22H39NO2 [M + H]+ C22H40NO2+ Fatty acids 1.000 Fatty amides 0.999 N-acyl ethanolamines (endocannabinoids) 0.998 Lipids and lipid-like molecules 0.963 Fatty Acyls 0.967 Fatty amides 0.951 N-acyl amines 0.938 N-acyl amines 0.938 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acylethanolamines; Secondary carboxylic acid amides; Carbonyl compounds; 1,2-aminoalcohols; Amines; Alkanolamines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 350.306 824 13.728 731135243888657474 731118013570259374 11027 +2 C21H25N7O [M + H]+ C21H26N7O+ Alkaloids 0.547 Tryptophan alkaloids 0.047 Other indole diketopiperazine alkaloids 0.030 Benzenoids 0.773 Benzenoids 0.773 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Benzenoids; Amines; Tertiary amines; Imidolactams; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 392.220 824 13.731 731135285701674353 731118013612202418 11028 +1 C34H42N2O4 [M + Na]+ C34H42N2NaO4+ Alkaloids 0.300 Linear polyketides 0.253 Open-chain polyketides 0.253 Benzenoids 0.938 Benzene and substituted derivatives 0.827 Benzoic acids and derivatives 0.564 Benzoic acids and derivatives 0.564 Organic compounds; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 565.304 824 13.734 731135236506682393 731118013775780290 11032 +1 C30H33NO4 [M + H]+ C30H34NO4+ Shikimates and Phenylpropanoids 0.275 Flavonoids 0.163 Piperidine alkaloids 0.186 Organoheterocyclic compounds 0.989 Benzodioxoles 0.630 Benzodioxoles 0.630 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Aryl ketones; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 472.249 824 13.734 731135314566874607 731118013687699898 11030 +1 C34H42N2O4 [M + H]+ C34H43N2O4+ Alkaloids 0.194 Flavonoids 0.154 Flavanones 0.057 Organic acids and derivatives 0.881 Carboxylic acids and derivatives 0.828 Amino acids, peptides, and analogues 0.658 Amino acids and derivatives 0.659 Amino acids and derivatives 0.659 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Benzopyrans; Alkyl aryl ethers; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; 1-benzopyrans; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 543.322 824 13.734 731135325174269564 731118013738031550 11031 +1 C28H55N5O5 [M + H]+ C28H56N5O5+ Amino acids and Peptides 0.736 Oligopeptides 0.651 Cyclic peptides 0.253 Organic acids and derivatives 0.959 Carboxylic acids and derivatives 0.866 Amino acids, peptides, and analogues 0.575 Amino acids and derivatives 0.560 Amino acids and derivatives 0.560 Organic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 542.427 824 13.735 731135315086968314 731118013821917638 11033 +1 C19H34N2O2 [M + Na]+ C19H34N2NaO2+ Alkaloids 0.319 Lysine alkaloids 0.755 Piperidine alkaloids 0.452 Organic acids and derivatives 0.991 Carboxylic acids and derivatives 0.985 Amino acids, peptides, and analogues 0.592 Amino acids and derivatives 0.584 Amino acids and derivatives 0.584 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 345.251 824 13.741 731135238297650211 731118013863860682 11034 +1 C36H49N3O4 [M + H]+ C36H50N3O4+ Amino acids and Peptides 0.238 Linear polyketides 0.055 Polyamines 0.085 Organic acids and derivatives 0.920 Carboxylic acids and derivatives 0.855 Amino acids, peptides, and analogues 0.747 Amino acids and derivatives 0.747 Amino acids and derivatives 0.747 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 588.380 824 13.741 731135368409155524 731118013922580942 11035 +1 C15H22O [M + H]+ C15H23O+ Terpenoids 0.994 Sesquiterpenoids 0.947 Humulane sesquiterpenoids 0.261 Lipids and lipid-like molecules 0.780 Prenol lipids 0.812 Sesquiterpenoids 0.652 Sesquiterpenoids 0.652 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Carbonyl compounds; Cyclic ketones; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 219.175 825 13.742 731135286880273796 731118013960329682 11036 +1 C38H55N3O4 [M + H]+ C38H56N3O4+ Alkaloids 0.561 Pseudoalkaloids (transamidation) 0.457 Steroidal alkaloids 0.443 Lipids and lipid-like molecules 0.712 Steroids and steroid derivatives 0.549 Steroids and steroid derivatives 0.549 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Steroids and steroid derivatives; Organonitrogen compounds; Organooxygen compounds; Dialkyl ethers; Secondary alcohols; Carbonyl compounds; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 618.428 825 13.743 731135269658461358 731118014019049942 11037 +1 C35H58N2O7 [M + H]+ C35H59N2O7+ Amino acids and Peptides 0.372 Macrolides 0.205 Open-chain polyketides 0.100 Organic acids and derivatives 0.991 Carboxylic acids and derivatives 0.980 Amino acids, peptides, and analogues 0.833 Amino acids and derivatives 0.829 Alpha amino acids and derivatives 0.523 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ketones; Alcohols and polyols; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 619.432 825 13.744 731135298582381997 731118014060992986 11038 +1 C26H39NO4 [M + H]+ C26H40NO4+ Polyketides 0.496 Fatty amides 0.288 N-acyl amines 0.097 Lipids and lipid-like molecules 0.436 Fatty Acyls 0.503 Fatty amides 0.490 N-acyl amines 0.558 N-acyl amines 0.558 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 430.296 825 13.747 731135280160998650 731118014098741726 11039 +1 C39H44N2O7 [M + H]+ C39H45N2O7+ Alkaloids 0.876 Lysine alkaloids 0.257 Piperidine alkaloids 0.610 Organoheterocyclic compounds 0.992 Benzodioxoles 0.602 Benzodioxoles 0.602 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 653.323 825 13.747 731135284783121756 731118014140684770 11040 +1 C40H56O5 [M + H]+ C40H57O5+ Terpenoids 0.999 Carotenoids (C40) 0.996 Carotenoids (C40, β-β) 0.692 Lipids and lipid-like molecules 0.983 Prenol lipids 0.987 Tetraterpenoids 0.921 Carotenoids 0.891 Xanthophylls 0.904 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Dialkyl ethers; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Carbonyl compounds; Alpha,beta-unsaturated carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 617.420 825 13.748 731135318132033034 731118014178433510 11041 +1 C19H34N2O2 [M + H]+ C19H35N2O2+ Fatty acids 0.995 Fatty amides 0.973 Primary amides 0.631 Lipids and lipid-like molecules 0.835 Fatty Acyls 0.833 Fatty amides 0.757 N-acyl amines 0.606 N-acyl amines 0.606 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 323.270 825 13.750 731135282002298129 731118014220376554 11042 +1 C26H35NO4 [M + H]+ C26H36NO4+ Alkaloids 0.832 Pseudoalkaloids (transamidation) 0.526 Piperidine alkaloids 0.558 Organoheterocyclic compounds 0.941 Piperidines 0.807 N-acylpiperidines 0.818 N-acylpiperidines 0.818 Organic compounds; Organoheterocyclic compounds; Phenols; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 426.264 825 13.751 731135284678264144 731118014258125294 11043 +1 C40H49N3O6 [M + H]+ C40H50N3O6+ Alkaloids 0.994 Lysine alkaloids 0.975 Piperidine alkaloids 0.990 Organoheterocyclic compounds 1.000 Benzodioxoles 0.995 Benzodioxoles 0.995 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 668.370 825 13.757 731135331285370594 731118014295874034 11044 +1 C35H46O11 [M + H]+ C35H47O11+ Terpenoids 0.592 Triterpenoids 0.609 Depsides and depsidones 0.316 Benzenoids 0.718 Benzenoids 0.718 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Methyl esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 643.313 825 13.758 731135364244211617 731118014333622774 11045 +1 C35H45N3O6 [M + Na]+ C35H45N3NaO6+ Alkaloids 0.588 Oligopeptides 0.543 Piperidine alkaloids 0.744 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.990 Amino acids, peptides, and analogues 0.787 Amino acids and derivatives 0.774 Alpha amino acids and derivatives 0.754 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Lactams; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 626.321 826 13.761 731135403297376443 731118014425897470 11047 +1 C21H31NO [M + H]+ C21H32NO+ Fatty acids 0.943 Fatty amides 0.971 N-acyl amines 0.975 Lipids and lipid-like molecules 0.952 Fatty Acyls 0.946 Fatty amides 0.961 N-acyl amines 0.937 N-acyl amines 0.937 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 314.249 826 13.761 731135405138675942 731118014472034818 11048 +1 C15H26O [M - H2O + H]+ C15H25+ Terpenoids 0.989 Sesquiterpenoids 0.942 Farnesane sesquiterpenoids 0.176 Lipids and lipid-like molecules 0.829 Prenol lipids 0.800 Sesquiterpenoids 0.681 Sesquiterpenoids 0.681 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Tertiary alcohols; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 205.195 826 13.762 731135321596528221 731118014530755078 11049 +1 C38H42N2O6 [M + H]+ C38H43N2O6+ Alkaloids 0.946 Lysine alkaloids 0.765 Piperidine alkaloids 0.969 Organoheterocyclic compounds 1.000 Benzodioxoles 0.985 Benzodioxoles 0.985 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 623.312 826 13.763 731135370183346134 731118014581086730 11050 +1 C38H42N2O6 [M + Na]+ C38H42N2NaO6+ Alkaloids 0.472 Macrolides 0.271 Isoquinoline alkaloids 0.140 Benzenoids 0.956 Benzene and substituted derivatives 0.708 Benzene and substituted derivatives 0.708 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 645.294 826 13.763 731135318274639380 731118014627224078 11051 +1 C26H51N5O4 [M + H]+ C26H52N5O4+ Alkaloids 0.322 Small peptides 0.162 Aminoacids 0.067 Organic acids and derivatives 0.854 Carboxylic acids and derivatives 0.705 Amino acids, peptides, and analogues 0.604 Amino acids and derivatives 0.600 Amino acids and derivatives 0.600 Organic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carbonyl compounds; Amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 498.401 826 13.766 731135285424850282 731118014719498774 11053 +1 C19H17NO5 [M + H]+ C19H18NO5+ Alkaloids 0.989 Lysine alkaloids 0.995 Piperidine alkaloids 0.998 Alkaloids and derivatives 0.503 Alkaloids and derivatives 0.503 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 340.120 826 13.766 731135353083168612 731118014761441818 11054 +1 C25H31NO3 [M + H]+ C25H32NO3+ Alkaloids 0.999 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 394.238 826 13.767 731135302395004355 731118014807579166 11055 +1 C38H42N2O7 [M + H]+ C38H43N2O7+ Alkaloids 0.986 Lysine alkaloids 0.972 Piperidine alkaloids 0.996 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 639.307 826 13.768 731135455927503575 731118014849522210 11056 +1 C19H29NO [M + H]+ C19H30NO+ Alkaloids 0.702 Lysine alkaloids 0.910 Piperidine alkaloids 0.921 Organoheterocyclic compounds 0.946 Piperidines 0.933 N-acylpiperidines 0.944 N-acylpiperidines 0.944 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 288.233 826 13.768 731135457580059385 731118014891465254 11057 +1 C36H46O11 [M + H]+ C36H47O11+ Polyketides 0.906 Macrolides 0.268 Spirotetronate macrolides 0.082 Benzenoids 0.593 Benzenoids 0.593 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Dialkyl ethers; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 655.313 826 13.769 731135413296597349 731118014933408298 11058 +1 C25H37NO4 [M + H]+ C25H38NO4+ Alkaloids 0.923 Lysine alkaloids 0.965 Piperidine alkaloids 0.996 Organoheterocyclic compounds 0.993 Benzodioxoles 0.862 Benzodioxoles 0.862 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Alcohols and polyols; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 416.280 826 13.769 731135417482512797 731118014971157038 11059 +1 C21H37NO2 [M + H]+ C21H38NO2+ Fatty acids 0.601 Fatty amides 0.296 N-acyl amines 0.099 Lipids and lipid-like molecules 0.761 Fatty Acyls 0.550 Fatty amides 0.545 N-acyl amines 0.537 N-acyl amines 0.537 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 336.290 826 13.769 731135320476649031 731118015008905778 11060 +2 C21H34FNO4 [M + Na]+ C21H34FNNaO4+ Fatty acids 0.681 Eicosanoids 0.051 N-acyl amines 0.049 Lipids and lipid-like molecules 0.782 Fatty Acyls 0.770 Fatty amides 0.525 N-acyl amines 0.502 N-acyl amines 0.502 Organic compounds; Lipids and lipid-like molecules; Halobenzenes; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Aryl fluorides; Carboxylic acid derivatives; N-acyl amines; Fluorobenzenes; Monocarboxylic acids and derivatives; Organofluorides; Secondary carboxylic acid amides; Carbonyl compounds; Aryl halides; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 406.236 827 13.780 731135286574089597 731118015126346298 11062 +1 C25H35NO4 [M + H]+ C25H36NO4+ Alkaloids 0.983 Lysine alkaloids 0.997 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.992 Benzodioxoles 0.992 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 414.265 827 13.783 731135381566687290 731118015180872254 11064 +1 C28H39NO4 [M + H]+ C28H40NO4+ Alkaloids 0.244 Linear polyketides 0.326 Piperidine alkaloids 0.398 Lipids and lipid-like molecules 0.793 Fatty Acyls 0.737 Fatty amides 0.689 N-acyl amines 0.734 N-acyl amines 0.734 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 454.296 827 13.783 731135308367693262 731118015222815298 11065 +1 C24H33NO3 [M + H]+ C24H34NO3+ Fatty acids 0.160 Fatty amides 0.213 Piperidine alkaloids 0.112 Lipids and lipid-like molecules 0.857 Fatty Acyls 0.883 Fatty amides 0.822 N-acyl amines 0.775 N-acyl amines 0.775 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 384.254 827 13.784 731135329628620457 731118015285729862 11066 +1 C17H29O4 [M + H]+ C17H30O4+ Polyketides 0.304 Sesquiterpenoids 0.236 Bisabolane sesquiterpenoids 0.181 Lipids and lipid-like molecules 0.580 Fatty Acyls 0.510 Fatty Acyls 0.510 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Monocarboxylic acids and derivatives; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 298.215 828 13.795 731135419881654708 731118015445113426 11069 +1 C37H48N2O7 [M + H]+ C37H49N2O7+ Polyketides 0.406 Macrolides 0.453 Isoquinoline alkaloids 0.078 Benzenoids 0.809 Benzenoids 0.809 Organic compounds; Organoheterocyclic compounds; Ketones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 633.354 828 13.798 731135324280882783 731118015482862166 11070 +1 C23H31NO3 [M + H]+ C23H32NO3+ Alkaloids 0.999 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 370.238 828 13.801 731135300419487160 731118015549971034 11071 +1 C36H46N2O4 [M + H]+ C36H47N2O4+ Alkaloids 0.506 Ornithine alkaloids 0.101 Isoquinoline alkaloids 0.049 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.928 Alkyl aryl ethers 0.848 Alkyl aryl ethers 0.848 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 571.354 828 13.802 731135324935194223 731118015596108382 11072 +1 C27H39NO4 [M + H]+ C27H40NO4+ Alkaloids 0.988 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.996 Benzodioxoles 0.996 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 442.296 828 13.802 731135466836888364 731118015633857122 11073 +1 C30H42N2O2 [M + H]+ C30H43N2O2+ Alkaloids 0.681 Pseudoalkaloids (transamidation) 0.171 Steroidal alkaloids 0.163 Lipids and lipid-like molecules 0.613 Steroids and steroid derivatives 0.531 Steroids and steroid derivatives 0.531 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Phenols; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 463.333 828 13.805 731135427985050087 731118015713548906 11075 +1 C25H38N2O3 [M + H]+ C25H39N2O3+ Alkaloids 0.996 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 415.296 828 13.807 731135316190070270 731118015751297646 11076 +1 C19H26O3 [M + H]+ C19H27O3+ Terpenoids 0.843 Meroterpenoids 0.583 Prenyl quinone meroterpenoids 0.311 Lipids and lipid-like molecules 0.830 Prenol lipids 0.907 Monoterpenoids 0.605 Aromatic monoterpenoids 0.579 Aromatic monoterpenoids 0.579 Organic compounds; Lipids and lipid-like molecules; Aromatic monoterpenoids; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Prenol lipids; Organooxygen compounds; Monoterpenoids; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 303.196 828 13.807 731135474256612219 731118015830989430 11078 +1 C17H36O4 [M + H]+ C17H37O4+ Fatty acids 0.993 Fatty acyls 0.753 Fatty alcohols 0.677 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.991 Dialkyl ethers 0.990 Polyethylene glycols 0.831 Organic compounds; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Dialkyl ethers; Polyethylene glycols; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 305.269 828 13.808 731135324490597995 731118015868738170 11079 +1 C23H31NO3 [M + K]+ C23H31KNO3+ Alkaloids 0.290 Pseudoalkaloids (transamidation) 0.165 Piperidine alkaloids 0.170 Benzenoids 0.944 Benzene and substituted derivatives 0.642 Benzene and substituted derivatives 0.642 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 408.194 828 13.808 731135329456653982 731118015906486910 11080 +1 C27H35NO5 [M + H]+ C27H36NO5+ Polyketides 0.644 Cyclic polyketides 0.754 4-pyrone derivatives 0.379 Benzenoids 0.903 Phenol ethers 0.685 Anisoles 0.536 Anisoles 0.536 Organic compounds; Organoheterocyclic compounds; Pyrans; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Pyranones and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 454.259 829 13.809 731135400420083885 731118015990372998 11082 +1 C22H28FN3O5 [M + K]+ C22H28FKN3O5+ Alkaloids 0.483 Anthranilic acid alkaloids 0.433 Acridone alkaloids 0.084 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.986 Amino acids, peptides, and analogues 0.949 Amino acids and derivatives 0.949 Amino acids 0.927 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Aminoquinolines and derivatives; Quinolones and derivatives; Pyridines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Aryl fluorides; Monocarboxylic acids and derivatives; Fluoroquinolones; Carboxylic acids; Quinolines and derivatives; Pyridinecarboxylic acids and derivatives; Organofluorides; Hydroquinolines; Hydroquinolones; Pyridinecarboxylic acids; Benzenoids; Amines; Tertiary amines; Tertiary alkylarylamines; Quinoline carboxylic acids; Aryl halides; N-arylpiperazines; Vinylogous amides; Dialkylarylamines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Amino acids; Haloquinolines; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 472.163 829 13.809 731135410259921210 731118015948429954 11081 +1 C21H44O6 [M + H3N + H]+ C21H48NO6+ Fatty acids 0.978 Fatty acyls 0.649 Fatty alcohols 0.532 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.998 Dialkyl ethers 0.997 Polyethylene glycols 0.982 Organic compounds; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Dialkyl ethers; Polyethylene glycols; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 410.348 829 13.810 731135330433926857 731118016128785042 11085 +1 C18H29NO [M + H]+ C18H30NO+ Fatty acids 0.976 Fatty amides 0.954 N-acyl amines 0.880 Lipids and lipid-like molecules 0.776 Fatty Acyls 0.698 Fatty amides 0.687 N-acyl amines 0.633 N-acyl amines 0.633 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 276.233 829 13.810 731135413472758128 731118016183310998 11086 +1 C27H35NO5 [M + Na]+ C27H35NNaO5+ Alkaloids 0.764 Tyrosine alkaloids 0.742 Isoquinoline alkaloids 0.659 Benzenoids 0.966 Phenol ethers 0.796 Anisoles 0.692 Anisoles 0.692 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 476.241 829 13.811 731135318308193822 731118016221059738 11087 +1 C21H44O6 [M + H]+ C21H45O6+ Fatty acids 0.987 Glycerolipids 0.772 Fatty alcohols 0.275 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.997 Dialkyl ethers 0.997 Polyethylene glycols 0.941 Organic compounds; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Dialkyl ethers; Polyethylene glycols; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 393.322 829 13.813 731135319335798320 731118016258808478 11088 +1 C41H60N2O4 [M + H]+ C41H61N2O4+ Alkaloids 0.952 Pseudoalkaloids (transamidation) 0.511 Steroidal alkaloids 0.520 Organoheterocyclic compounds 0.963 Piperidines 0.806 N-acylpiperidines 0.550 N-acylpiperidines 0.550 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 645.463 829 13.813 731135329951581875 731118016300751522 11089 +1 C41H60N2O4 [M + Na]+ C41H60N2NaO4+ Alkaloids 0.364 Linear polyketides 0.457 Open-chain polyketides 0.391 Benzenoids 0.905 Benzene and substituted derivatives 0.855 Benzene and substituted derivatives 0.855 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 667.445 829 13.814 731135405667158280 731118016338500262 11090 +1 C33H63N3O9 [M + H]+ C33H64N3O9+ Amino acids and Peptides 0.866 Oligopeptides 0.932 Cyclic peptides 0.532 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.998 Amino acids, peptides, and analogues 0.916 Amino acids and derivatives 0.900 N-acyl-alpha amino acids and derivatives 0.554 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Secondary alcohols; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 646.466 829 13.815 731135328802342546 731118016418192046 11092 +1 C31H44N2O4 [M + H]+ C31H45N2O4+ Alkaloids 0.941 Lysine alkaloids 0.993 Piperidine alkaloids 0.998 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 509.338 829 13.815 731135422419208650 731118016376249002 11091 +1 C15H24O [M - H2O + H]+ C15H23+ Terpenoids 0.996 Sesquiterpenoids 0.935 Caryophyllane sesquiterpenoids 0.147 Lipids and lipid-like molecules 0.849 Prenol lipids 0.861 Sesquiterpenoids 0.601 Sesquiterpenoids 0.601 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 203.180 829 13.817 731135329980942013 731118016493689526 11094 +1 C19H40O5 [M + H3N + H]+ C19H44NO5+ Fatty acids 0.972 Fatty acyls 0.785 Fatty alcohols 0.721 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.994 Dialkyl ethers 0.993 Polyethylene glycols 0.973 Organic compounds; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Dialkyl ethers; Polyethylene glycols; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 366.322 829 13.818 731135330559755988 731118016535632570 11095 +1 C19H40O5 [M + H]+ C19H41O5+ Fatty acids 0.993 Fatty acyls 0.977 Fatty alcohols 0.990 Lipids and lipid-like molecules 0.776 Fatty Acyls 0.784 Fatty alcohols 0.670 Long-chain fatty alcohols 0.533 Long-chain fatty alcohols 0.533 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Primary alcohols; Organooxygen compounds; Fatty alcohols; Secondary alcohols; Long-chain fatty alcohols; Fatty Acyls; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 349.295 829 13.818 731135331704801005 731118016615324354 11097 +1 C28H35NO5 [M + H]+ C28H36NO5+ Shikimates and Phenylpropanoids 0.252 Cyclic polyketides 0.317 Open-chain polyketides 0.071 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.609 Alkyl aryl ethers 0.555 Alkyl aryl ethers 0.555 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 466.260 829 13.818 731135341821462300 731118016573381310 11096 +1 C36H44O11 [M + H]+ C36H45O11+ Polyketides 0.814 Aromatic polyketides 0.354 Depsides and depsidones 0.501 Benzenoids 0.924 Naphthalenes 0.559 Naphthalenes 0.559 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Ketones; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Methyl esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 653.297 829 13.820 731135403809081540 731118016657267398 11098 +5 C25H27NO2 [M + H]+ C25H28NO2+ Shikimates and Phenylpropanoids 0.492 Tyrosine alkaloids 0.346 Piperidine alkaloids 0.442 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Ethers 0.866 Alkyl aryl ethers 0.583 Alkyl aryl ethers 0.583 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Phenylpropanoids and polyketides; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 374.209 829 13.821 731135334707922694 731118016695016138 11099 +3 C23H30FN5O4 [M + K]+ C23H30FKN5O4+ Amino acids and Peptides 0.503 Small peptides 0.215 Tripeptides 0.054 Organic acids and derivatives 0.988 Carboxylic acids and derivatives 0.980 Amino acids, peptides, and analogues 0.895 Amino acids and derivatives 0.891 Alpha amino acids and derivatives 0.576 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Halobenzenes; Alpha amino acids and derivatives; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Azoles; Carboxylic acid amides; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Organofluorides; Secondary carboxylic acid amides; Carbonyl compounds; Piperidinecarboxylic acids and derivatives; Benzene and substituted derivatives; Benzenoids; Amines; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 498.192 829 13.823 731135343440463679 731118016732764878 11100 +1 C20H31NO [M + H]+ C20H32NO+ Fatty acids 0.974 Fatty amides 0.971 N-acyl amines 0.939 Lipids and lipid-like molecules 0.824 Fatty Acyls 0.779 Fatty amides 0.793 N-acyl amines 0.829 N-acyl amines 0.829 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 302.248 830 13.825 731135343339800376 731118016816650966 11102 +1 C22H39NO2 [M + H]+ C22H40NO2+ Fatty acids 1.000 Fatty amides 0.998 N-acyl ethanolamines (endocannabinoids) 0.995 Lipids and lipid-like molecules 0.967 Fatty Acyls 0.970 Fatty amides 0.953 N-acyl amines 0.914 N-acyl amines 0.914 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acylethanolamines; Secondary carboxylic acid amides; Carbonyl compounds; 1,2-aminoalcohols; Alkanolamines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 350.306 830 13.832 731135346686855002 731118016862788314 11103 +1 C28H37NO5 [M + H]+ C28H38NO5+ Alkaloids 0.632 Lysine alkaloids 0.805 Piperidine alkaloids 0.925 Lipids and lipid-like molecules 0.701 Fatty Acyls 0.650 Fatty amides 0.674 N-acyl amines 0.623 N-acyl amines 0.623 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 468.275 830 13.832 731135361970898810 731118016904731358 11104 +1 C26H40N2O3 [M + H]+ C26H41N2O3+ Alkaloids 0.381 Lysine alkaloids 0.287 Piperidine alkaloids 0.565 Lipids and lipid-like molecules 0.774 Fatty Acyls 0.780 Fatty amides 0.789 N-acyl amines 0.796 N-acyl amines 0.796 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 429.312 830 13.832 731135439934622267 731118016942480098 11105 +1 C17H29NO [M + H]+ C17H30NO+ Fatty acids 0.998 Fatty amides 0.997 N-acyl amines 0.966 Lipids and lipid-like molecules 0.966 Fatty Acyls 0.954 Fatty amides 0.956 N-acyl amines 0.922 N-acyl amines 0.922 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 264.232 830 13.834 731135337694267159 731118016984423142 11106 +1 C22H36O3 [M + H]+ C22H37O3+ Fatty acids 0.652 Eicosanoids 0.476 Prostaglandins 0.086 Lipids and lipid-like molecules 0.970 Fatty Acyls 0.838 Fatty acids and conjugates 0.708 Fatty acids and conjugates 0.708 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Cyclic ketones; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 349.274 830 13.835 731135405029624026 731118017026366186 11107 +1 C29H42N2O5 [M + H]+ C29H43N2O5+ Alkaloids 0.719 Pseudoalkaloids (transamidation) 0.201 Isoindole alkaloids 0.060 Benzenoids 0.947 Phenol ethers 0.872 Anisoles 0.828 Anisoles 0.828 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 499.317 830 13.837 731135486030023607 731118017068309230 11108 +1 C23H37NO2 [M + H]+ C23H38NO2+ Fatty acids 0.806 Fatty amides 0.552 Piperidine alkaloids 0.322 Lipids and lipid-like molecules 0.674 Fatty Acyls 0.540 Fatty amides 0.582 N-acyl amines 0.522 N-acyl amines 0.522 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 360.290 830 13.839 731135407781087513 731118017110252274 11109 +1 C14H28FNO [M + H]+ C14H29FNO+ Alkaloids 0.775 Pseudoalkaloids (transamidation) 0.602 Tropane alkaloids 0.090 Organohalogen compounds 0.998 Alkyl halides 0.697 Alkyl fluorides 0.635 Alkyl fluorides 0.635 Organic compounds; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Alkyl fluorides; Organofluorides; Amines; Alkyl halides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 246.222 830 13.840 731135344526788424 731118017181555446 11110 +1 C44H49NO12 [M + H]+ C44H50NO12+ Polyketides 0.502 Macrolides 0.535 Polyene macrolides 0.230 Benzenoids 0.943 Benzene and substituted derivatives 0.820 Benzoic acids and derivatives 0.576 Benzoic acids and derivatives 0.576 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 784.335 830 13.841 731135454082009762 731118017227692794 11111 +1 C15H26O [M - H2O + H]+ C15H25+ Terpenoids 0.988 Sesquiterpenoids 0.940 Farnesane sesquiterpenoids 0.199 Lipids and lipid-like molecules 0.821 Prenol lipids 0.790 Sesquiterpenoids 0.671 Sesquiterpenoids 0.671 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Tertiary alcohols; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 205.195 831 13.845 731135344619063117 731118017290607358 11112 +1 C34H38O12 [M + H]+ C34H39O12+ Polyketides 0.608 Triterpenoids 0.529 Limonoids 0.526 Organoheterocyclic compounds 0.912 Naphthopyrans 0.575 Naphthopyrans 0.575 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Naphthalenes; Lactones; Furans; Pyrans; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Delta valerolactones; Naphthopyrans; Carbonyl compounds; Oxanes; Benzenoids; Methyl esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 639.246 831 13.846 731135405205784817 731118017340939010 11113 +1 C19H35NO2S [M + Na]+ C19H35NNaO2S+ Alkaloids 0.223 Nicotinic acid alkaloids 0.169 Pyridine alkaloids 0.165 Organosulfur compounds 0.970 Sulfoxides 0.626 Sulfoxides 0.626 Organic compounds; Organosulfur compounds; Organonitrogen compounds; Organooxygen compounds; Sulfoxides; Sulfinyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 364.228 831 13.849 731135346615551823 731118017382882054 11114 +1 C19H35NO2S [M + H]+ C19H36NO2S+ Fatty acids 0.855 Fatty amides 0.657 Primary amides 0.395 Organosulfur compounds 0.984 Sulfonyls 0.677 Sulfonyls 0.677 Organic compounds; Organosulfur compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Sulfoxides; Sulfonyls; Carbonyl compounds; Sulfinyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 342.246 831 13.851 731135426353465814 731118017420630794 11115 +1 C20H34N4O2 [M + Na]+ C20H34N4NaO2+ Alkaloids 0.528 Histidine alkaloids 0.285 Imidazole alkaloids 0.288 Lipids and lipid-like molecules 0.609 Fatty Acyls 0.549 Fatty amides 0.544 N-acyl amines 0.511 N-acyl amines 0.511 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 385.257 831 13.852 731135362260305798 731118017458379534 11116 +1 C39H50N2O7 [M + H]+ C39H51N2O7+ Amino acids and Peptides 0.258 Tyrosine alkaloids 0.273 Isoquinoline alkaloids 0.417 Organic acids and derivatives 0.988 Carboxylic acids and derivatives 0.967 Amino acids, peptides, and analogues 0.505 Amino acids and derivatives 0.506 Amino acids and derivatives 0.506 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 659.370 831 13.852 731135455222860484 731118017500322578 11117 +1 C47H62N2O6 [M + H]+ C47H63N2O6+ Alkaloids 0.737 Lysine alkaloids 0.455 Piperidine alkaloids 0.717 Organic acids and derivatives 0.980 Carboxylic acids and derivatives 0.955 Amino acids, peptides, and analogues 0.541 Amino acids and derivatives 0.540 Amino acids and derivatives 0.540 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 751.468 831 13.853 731135370829268961 731118017538071318 11118 +1 C26H33NO3 [M + H]+ C26H34NO3+ Alkaloids 0.206 Lysine alkaloids 0.539 Piperidine alkaloids 0.781 Lipids and lipid-like molecules 0.660 Fatty Acyls 0.574 Fatty amides 0.564 N-acyl amines 0.620 N-acyl amines 0.620 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 408.254 831 13.854 731135473786850159 731118017575820058 11119 +1 C22H37NO2 [M + H]+ C22H38NO2+ Fatty acids 1.000 Fatty amides 0.991 N-acyl ethanolamines (endocannabinoids) 0.845 Lipids and lipid-like molecules 0.968 Fatty Acyls 0.971 Fatty amides 0.957 N-acyl amines 0.919 N-acyl amines 0.919 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 348.290 831 13.858 731135408959686949 731118017613568798 11120 +1 C23H35NO3 [M + H]+ C23H36NO3+ Fatty acids 0.573 Fatty amides 0.524 Piperidine alkaloids 0.371 Lipids and lipid-like molecules 0.957 Fatty Acyls 0.967 Fatty amides 0.957 N-acyl amines 0.912 N-acyl amines 0.912 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 374.269 832 13.858 731135361241089903 731118017651317538 11121 +1 C33H54N6O8 [M + Na]+ C33H54N6NaO8+ Amino acids and Peptides 0.977 Oligopeptides 0.997 Cyclic peptides 0.579 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.998 Amino acids, peptides, and analogues 0.994 Peptides 0.810 Oligopeptides 0.640 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Pyrrolidinecarboxamides; Benzene and substituted derivatives; Alpha amino acid amides; Benzenoids; Primary amines; N-acylpyrrolidines; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Valine and derivatives; Proline and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Oligopeptides; Chemical entities 685.385 832 13.859 731135415418915211 731118017697454886 11122 +1 C26H37N3O3 [M + H]+ C26H38N3O3+ Alkaloids 0.852 Ornithine alkaloids 0.057 Isoquinoline alkaloids 0.093 Organic acids and derivatives 0.829 Carboxylic acids and derivatives 0.736 Amino acids, peptides, and analogues 0.574 Amino acids and derivatives 0.573 Amino acids and derivatives 0.573 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 440.291 832 13.863 731135456229493475 731118017739397930 11123 +1 C16H29NO [M + H]+ C16H30NO+ Fatty acids 1.000 Fatty amides 0.999 Primary amides 0.952 Lipids and lipid-like molecules 0.892 Fatty Acyls 0.886 Fatty amides 0.862 N-acyl amines 0.782 N-acyl amines 0.782 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 252.232 832 13.863 731135456439208686 731118017785535278 11124 +1 C15H22O [M + H]+ C15H23O+ Terpenoids 0.995 Sesquiterpenoids 0.964 Humulane sesquiterpenoids 0.348 Lipids and lipid-like molecules 0.775 Prenol lipids 0.792 Sesquiterpenoids 0.777 Sesquiterpenoids 0.777 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Carbonyl compounds; Cyclic ketones; Organic oxides; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 219.175 832 13.864 731135362994309008 731118017827478322 11125 +1 C21H37NO2 [M + H]+ C21H38NO2+ Fatty acids 0.997 Fatty amides 0.970 N-acyl amines 0.573 Lipids and lipid-like molecules 0.933 Fatty Acyls 0.927 Fatty amides 0.920 N-acyl amines 0.902 N-acyl amines 0.902 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 336.290 832 13.864 731135366542690227 731118017869421366 11126 +1 C12H30N4 [M + Na]+ C12H30N4Na+ Alkaloids 0.706 Fatty acyls 0.356 Acetate-derived alkaloids 0.145 Organoheterocyclic compounds 0.608 Azacyclic compounds 0.818 Azacyclic compounds 0.818 Organic compounds; Organoheterocyclic compounds; Organonitrogen compounds; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic nitrogen compounds; Chemical entities 253.236 832 13.866 731135456820890352 731118017907170106 11127 +1 C36H44N2O4 [M + H]+ C36H45N2O4+ Alkaloids 0.756 Ornithine alkaloids 0.172 Isoquinoline alkaloids 0.056 Organoheterocyclic compounds 0.973 Benzopyrans 0.525 1-benzopyrans 0.520 1-benzopyrans 0.520 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Phenols; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; 1-benzopyrans; N-alkylpyrrolidines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 569.339 832 13.867 731135511845964958 731118017949113150 11128 +1 C23H41NO2 [M + H]+ C23H42NO2+ Fatty acids 1.000 Fatty amides 0.999 N-acyl ethanolamines (endocannabinoids) 0.998 Lipids and lipid-like molecules 0.968 Fatty Acyls 0.969 Fatty amides 0.958 N-acyl amines 0.951 N-acyl amines 0.951 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acylethanolamines; Secondary carboxylic acid amides; Carbonyl compounds; 1,2-aminoalcohols; Amines; Alkanolamines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 364.321 832 13.871 731135371785570284 731118017991056194 11129 +1 C23H28FN3O5 [M + K]+ C23H28FKN3O5+ Alkaloids 0.563 Anthranilic acid alkaloids 0.355 Acridone alkaloids 0.061 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.986 Amino acids, peptides, and analogues 0.962 Amino acids and derivatives 0.962 Amino acids 0.923 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Aminoquinolines and derivatives; Quinolones and derivatives; Pyridines and derivatives; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Aryl fluorides; Monocarboxylic acids and derivatives; Fluoroquinolones; Carboxylic acids; Quinolines and derivatives; Pyridinecarboxylic acids and derivatives; Organofluorides; Hydroquinolines; Hydroquinolones; Dialkylamines; Pyridinecarboxylic acids; Benzenoids; Amines; Secondary amines; Tertiary amines; Tertiary alkylarylamines; Quinoline carboxylic acids; Aryl halides; Vinylogous amides; Dialkylarylamines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Amino acids; Haloquinolines; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 484.163 833 13.878 731135445244611167 731118018028804934 11130 +1 C22H33NO2 [M + H]+ C22H34NO2+ Fatty acids 0.732 Fatty amides 0.651 N-acyl amines 0.772 Lipids and lipid-like molecules 0.813 Fatty Acyls 0.755 Fatty amides 0.757 N-acyl amines 0.766 N-acyl amines 0.766 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 344.259 833 13.879 731135382384576582 731118018074942282 11131 +1 C16H31NO [M + H]+ C16H32NO+ Fatty acids 0.999 Fatty amides 0.999 Primary amides 0.996 Lipids and lipid-like molecules 0.866 Fatty Acyls 0.864 Fatty amides 0.872 Fatty amides 0.872 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Primary carboxylic acid amides; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 254.248 833 13.883 731135366785959869 731118018158828370 11133 +1 C24H31NO3 [M + K]+ C24H31KNO3+ Alkaloids 0.483 Tyrosine alkaloids 0.572 Isoquinoline alkaloids 0.292 Benzenoids 0.964 Phenol ethers 0.550 Phenol ethers 0.550 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 420.194 833 13.883 731135471836498781 731118018200771414 11134 +1 C24H31NO3 [M + Na]+ C24H31NNaO3+ Alkaloids 0.959 Lysine alkaloids 0.808 Piperidine alkaloids 0.917 Organoheterocyclic compounds 0.973 Benzodioxoles 0.957 Benzodioxoles 0.957 Organic compounds; Organoheterocyclic compounds; Ethers; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Acetals; Benzene and substituted derivatives; Benzenoids; Amines; Aralkylamines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 404.220 833 13.885 731135383248603229 731118018284657502 11136 +1 C24H31NO3 [M + H]+ C24H32NO3+ Alkaloids 0.823 Lysine alkaloids 0.907 Piperidine alkaloids 0.964 Organoheterocyclic compounds 1.000 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 382.238 833 13.887 731135464194476822 731118018448235370 11139 +1 C23H39NO [M + H]+ C23H40NO+ Fatty acids 0.995 Fatty amides 0.990 N-acyl amines 0.993 Lipids and lipid-like molecules 0.891 Fatty Acyls 0.862 Fatty amides 0.841 N-acyl amines 0.884 N-acyl amines 0.884 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 346.311 833 13.888 731135407252605201 731118018494372718 11140 +1 C25H37NO4 [M + Na]+ C25H37NNaO4+ Alkaloids 0.523 Tyrosine alkaloids 0.566 Isoquinoline alkaloids 0.330 Benzenoids 0.553 Benzenoids 0.553 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 438.262 834 13.895 731135369147353039 731118018536315762 11141 +1 C22H33NO3 [M + H]+ C22H34NO3+ Alkaloids 0.974 Ornithine alkaloids 0.231 Isoquinoline alkaloids 0.112 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.816 Alkyl aryl ethers 0.687 Alkyl aryl ethers 0.687 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Pyrrolidines; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 360.254 834 13.897 731135372515379191 731118018574064502 11142 +1 C25H37NO4 [M + H]+ C25H38NO4+ Alkaloids 0.992 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.996 Benzodioxoles 0.996 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 416.280 834 13.898 731135376344778771 731118018616007546 11143 +1 C18H29NO [M + H]+ C18H30NO+ Fatty acids 0.356 Fatty amides 0.366 Piperidine alkaloids 0.104 Organoheterocyclic compounds 0.891 Pyrrolidines 0.868 N-alkylpyrrolidines 0.677 N-alkylpyrrolidines 0.677 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 276.233 834 13.900 731135384792107122 731118018662144894 11144 +1 C23H31NO6 [M + H]+ C23H32NO6+ Terpenoids 0.651 Sesquiterpenoids 0.369 Drimane sesquiterpenoids 0.092 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.990 Amino acids, peptides, and analogues 0.551 Amino acids and derivatives 0.557 Amino acids and derivatives 0.557 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Phenols; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 418.223 834 13.901 731135377334634523 731118018699893634 11145 +1 C25H33NO4 [M + H]+ C25H34NO4+ Alkaloids 0.568 Pseudoalkaloids (transamidation) 0.165 Isoquinoline alkaloids 0.054 Benzenoids 0.979 Phenol ethers 0.680 Phenol ethers 0.680 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 412.249 834 13.901 731135378085414951 731118018746030982 11146 +1 C20H31NO [M + H]+ C20H32NO+ Fatty acids 0.935 Fatty amides 0.938 N-acyl amines 0.874 Lipids and lipid-like molecules 0.831 Fatty Acyls 0.730 Fatty amides 0.738 N-acyl amines 0.751 N-acyl amines 0.751 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 302.248 834 13.902 731135385702271096 731118018787974026 11147 +3 C23H30FN5O [M + K]+ C23H30FKN5O+ Alkaloids 0.926 Ornithine alkaloids 0.419 Tropane alkaloids 0.766 Organic acids and derivatives 0.555 Carboxylic acids and derivatives 0.579 Amino acids, peptides, and analogues 0.502 Amino acids and derivatives 0.504 Amino acids and derivatives 0.504 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Azoles; Carboxylic acid amides; Alkyl fluorides; Aryl fluorides; Carboxylic acid derivatives; Organofluorides; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aryl halides; Alkyl halides; Aralkylamines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 450.205 834 13.902 731135388650866815 731118018825722766 11148 +1 C25H33NO4 [M + Na]+ C25H33NNaO4+ Alkaloids 0.949 Tyrosine alkaloids 0.797 Isoquinoline alkaloids 0.741 Organoheterocyclic compounds 0.883 Tetrahydroisoquinolines 0.525 Tetrahydroisoquinolines 0.525 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tetrahydroisoquinolines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 434.231 834 13.902 731135378530011186 731118018863471506 11149 +1 C26H35NO4 [M + Na]+ C26H35NNaO4+ Alkaloids 0.158 Pseudoalkaloids (transamidation) 0.081 Piperidine alkaloids 0.078 Benzenoids 0.963 Phenol ethers 0.774 Anisoles 0.675 Anisoles 0.675 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 448.246 834 13.904 731135410205395248 731118018901220246 11150 +1 C28H42N2O5 [M + H]+ C28H43N2O5+ Alkaloids 0.310 Tyrosine alkaloids 0.129 Isoquinoline alkaloids 0.028 Organic acids and derivatives 0.921 Carboxylic acids and derivatives 0.892 Amino acids, peptides, and analogues 0.660 Amino acids and derivatives 0.659 Amino acids and derivatives 0.659 Organic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 487.317 834 13.905 731135382871115858 731118018938968986 11151 +1 C26H35NO4 [M + H]+ C26H36NO4+ Alkaloids 0.919 Lysine alkaloids 0.987 Piperidine alkaloids 0.996 Organoheterocyclic compounds 0.999 Benzodioxoles 0.951 Benzodioxoles 0.951 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 426.265 834 13.905 731135384259430497 731118018980912030 11152 +1 C32H44N2O4 [M + H]+ C32H45N2O4+ Alkaloids 0.992 Lysine alkaloids 0.992 Piperidine alkaloids 0.998 Organoheterocyclic compounds 1.000 Benzodioxoles 0.905 Benzodioxoles 0.905 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 521.338 834 13.907 731135405637798141 731118019018660770 11153 +1 C25H51NO4 [M + H]+ C25H52NO4+ Fatty acids 0.999 Fatty amides 0.869 Fatty acyl carnitines 0.677 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.990 Amino acids, peptides, and analogues 0.640 Amino acids and derivatives 0.638 Alpha amino acids and derivatives 0.660 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; Carboxylic acids; Carboxylic acid esters; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 430.390 834 13.907 731135405813958926 731118019073186726 11154 +1 C43H81NO10 [M + Na]+ C43H81NNaO10+ Fatty acids 1.000 Glycerolipids 0.938 Glycerophosphoserines 0.646 Lipids and lipid-like molecules 0.997 Glycerophospholipids 0.006 Glycerophosphoserines 0.729 Glycerophosphoserines 0.729 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Glycerolipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Amino acids and derivatives; Monoalkylamines; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Tricarboxylic acids and derivatives; Glycerophosphoserines; Alpha amino acids; Amines; Primary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 794.578 835 13.910 731135413766359412 731118019178044334 11156 +1 C26H35NO5 [M + H]+ C26H36NO5+ Alkaloids 0.304 Cyclic polyketides 0.091 Isoindole alkaloids 0.028 Benzenoids 0.995 Phenol ethers 0.968 Anisoles 0.946 Anisoles 0.946 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 442.259 835 13.910 731135392799033480 731118019228375986 11157 +1 C21H38FNO3 [M + H]+ C21H39FNO3+ Alkaloids 0.437 Linear polyketides 0.634 Open-chain polyketides 0.469 Benzenoids 0.652 Benzene and substituted derivatives 0.679 Benzene and substituted derivatives 0.679 Organic compounds; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Alkyl fluorides; Carboxylic acid derivatives; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Alkyl halides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 372.289 835 13.910 731135411165890885 731118019119324074 11155 +1 C27H37NO5 [M + H]+ C27H38NO5+ Alkaloids 0.966 Pseudoalkaloids (transamidation) 0.739 Piperidine alkaloids 0.399 Organoheterocyclic compounds 0.985 Piperidines 0.843 N-acylpiperidines 0.655 N-acylpiperidines 0.655 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 456.275 835 13.911 731135396552935571 731118019282901942 11158 +1 C26H35NO5 [M + Na]+ C26H35NNaO5+ Alkaloids 0.418 Pseudoalkaloids (transamidation) 0.178 Isoquinoline alkaloids 0.148 Benzenoids 0.989 Phenol ethers 0.939 Anisoles 0.910 Anisoles 0.910 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 464.241 835 13.914 731135399149209758 731118019329039290 11159 +1 C18H31NO [M + H]+ C18H32NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.998 Lipids and lipid-like molecules 0.987 Fatty Acyls 0.987 Fatty amides 0.978 N-acyl amines 0.980 N-acyl amines 0.980 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 278.248 835 13.914 731135400285866153 731118019383565246 11160 +1 C48H64N2O6 [M + Na]+ C48H64N2NaO6+ Alkaloids 0.480 Tyrosine alkaloids 0.557 Isoquinoline alkaloids 0.221 Benzenoids 0.803 Benzene and substituted derivatives 0.531 Benzene and substituted derivatives 0.531 Organic compounds; Organoheterocyclic compounds; Ketones; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 787.466 835 13.915 731135415133702530 731118019521977286 11162 +1 C39H66O5 [M + H]+ C39H67O5+ Fatty acids 1.000 Glycerolipids 0.999 Diacylglycerols 0.999 Lipids and lipid-like molecules 0.997 Fatty Acyls 0.987 Lineolic acids and derivatives 0.795 Lineolic acids and derivatives 0.795 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Glycerolipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Lineolic acids and derivatives; Carboxylic acid derivatives; Diacylglycerols; Carboxylic acid esters; 1,2-diacylglycerols; Carbonyl compounds; Diradylglycerols; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 615.499 835 13.915 731135546650299780 731118019438091202 11161 +1 C45H67NO9 [M + H]+ C45H68NO9+ Polyketides 0.261 Linear polyketides 0.434 Isoquinoline alkaloids 0.151 Organoheterocyclic compounds 0.989 Benzodioxoles 0.730 Benzodioxoles 0.730 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Acetals; Carbonyl compounds; Oxanes; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 766.487 835 13.918 731135452102298251 731118019559726026 11164 +1 C27H36O3 [M + H]+ C27H37O3+ Terpenoids 0.996 Apocarotenoids 0.830 Apocarotenoids (β-) 0.463 Lipids and lipid-like molecules 0.984 Prenol lipids 0.944 Retinoids 0.610 Retinoids 0.610 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Branched fatty acids; Unsaturated fatty acids; Monocarboxylic acids and derivatives; Carboxylic acids; Retinoids; Carbonyl compounds; Medium-chain fatty acids; Cyclic ketones; Methyl-branched fatty acids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 409.274 836 13.926 731135459492662015 731118019610057678 11165 +1 C41H50N2O7 [M + Na]+ C41H50N2NaO7+ Alkaloids 0.959 Lysine alkaloids 0.862 Piperidine alkaloids 0.961 Organoheterocyclic compounds 1.000 Benzodioxoles 0.984 Benzodioxoles 0.984 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 705.354 836 13.926 731135431453739523 731118019652000722 11166 +1 C26H33NO3 [M + H]+ C26H34NO3+ Alkaloids 0.743 Lysine alkaloids 0.937 Piperidine alkaloids 0.981 Organoheterocyclic compounds 1.000 Benzodioxoles 0.994 Benzodioxoles 0.994 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 408.254 836 13.926 731135461749197579 731118019702332374 11167 +1 C45H76O10 [M + Na]+ C45H76NaO10+ Fatty acids 1.000 Glycerolipids 1.000 Glycosyldiacylglycerols 1.000 Lipids and lipid-like molecules 0.999 Glycerolipids 0.999 Glycosylglycerols 1.000 Glycosyldiradylglycerols 1.000 Glycosyldiacylglycerols 0.998 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Glycerolipids; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Lineolic acids and derivatives; Glycosylglycerols; Carboxylic acid derivatives; Carboxylic acid esters; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Glycosyldiacylglycerols; Glycosyldiradylglycerols; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 799.534 836 13.926 731135481214962593 731118019782024154 11168 +1 C43H68N6O5 [M + Na]+ C43H68N6NaO5+ Amino acids and Peptides 0.818 Oligopeptides 0.522 Tripeptides 0.212 Organic acids and derivatives 0.988 Carboxylic acids and derivatives 0.980 Amino acids, peptides, and analogues 0.945 Amino acids and derivatives 0.936 Alpha amino acid amides 0.761 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; Benzenoids; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Valine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 771.512 836 13.931 731135430530992632 731118019819772894 11170 +1 C34H42N2O4 [M + Na]+ C34H42N2NaO4+ Alkaloids 0.394 Linear polyketides 0.331 Open-chain polyketides 0.197 Benzenoids 0.927 Benzene and substituted derivatives 0.769 Benzene and substituted derivatives 0.769 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 565.305 836 13.936 731135412583565658 731118019899464678 11172 +1 C34H42N2O4 [M + H]+ C34H43N2O4+ Alkaloids 0.293 Tyrosine alkaloids 0.049 Isoquinoline alkaloids 0.054 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.843 Alkyl aryl ethers 0.708 Alkyl aryl ethers 0.708 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 543.323 836 13.936 731135505097329742 731118019945602026 11173 +1 C47H67N3O6 [M + H]+ C47H68N3O6+ Amino acids and Peptides 0.749 Oligopeptides 0.661 Lipopeptides 0.329 Organic acids and derivatives 0.984 Carboxylic acids and derivatives 0.958 Amino acids, peptides, and analogues 0.608 Amino acids and derivatives 0.580 Alpha amino acids and derivatives 0.635 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 770.509 836 13.936 731135436499487262 731118019987545070 11174 +1 C18H27NO [M + H]+ C18H28NO+ Alkaloids 0.454 Ornithine alkaloids 0.188 Piperidine alkaloids 0.069 Benzenoids 0.952 Benzene and substituted derivatives 0.895 Benzene and substituted derivatives 0.895 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 274.217 836 13.937 731135416454908310 731118020075625462 11176 +1 C23H34N2O3 [M + H]+ C23H35N2O3+ Amino acids and Peptides 0.318 Fatty amides 0.274 N-acyl amines 0.059 Lipids and lipid-like molecules 0.822 Fatty Acyls 0.823 Fatty amides 0.857 N-acyl amines 0.830 N-acyl amines 0.830 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 387.263 836 13.938 731135440253389382 731118020163705854 11178 +1 C15H28FNO2 [M + Na]+ C15H28FNNaO2+ Alkaloids 0.610 Pseudoalkaloids (transamidation) 0.302 Tropane alkaloids 0.126 Benzenoids 0.655 Benzene and substituted derivatives 0.701 Halobenzenes 0.678 Fluorobenzenes 0.763 Fluorobenzenes 0.763 Organic compounds; Halobenzenes; Ethers; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl fluorides; Fluorobenzenes; Dialkyl ethers; Organofluorides; Benzene and substituted derivatives; Benzenoids; Amines; Aryl halides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 296.199 836 13.938 731135438831520309 731118020302117898 11181 +1 C24H33NO3 [M + Na]+ C24H33NNaO3+ Alkaloids 0.702 Lysine alkaloids 0.778 Piperidine alkaloids 0.934 Lipids and lipid-like molecules 0.679 Fatty Acyls 0.649 Fatty amides 0.623 N-acyl amines 0.664 N-acyl amines 0.664 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 406.236 836 13.938 731135440953838161 731118020251786246 11180 +1 C20H34N4O2 [M + Na]+ C20H34N4NaO2+ Alkaloids 0.505 Histidine alkaloids 0.483 Imidazole alkaloids 0.486 Lipids and lipid-like molecules 0.722 Fatty Acyls 0.699 Fatty amides 0.604 N-acyl amines 0.506 N-acyl amines 0.506 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 385.257 836 13.939 731135419290257834 731118020344060942 11182 +1 C23H30FN3O5 [M + K]+ C23H30FKN3O5+ Alkaloids 0.377 Anthranilic acid alkaloids 0.175 Acridone alkaloids 0.044 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.991 Amino acids, peptides, and analogues 0.969 Amino acids and derivatives 0.969 Amino acids 0.925 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Aminoquinolines and derivatives; Quinolones and derivatives; Pyridines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Aryl fluorides; Monocarboxylic acids and derivatives; Fluoroquinolones; Carboxylic acids; Quinolines and derivatives; Pyridinecarboxylic acids and derivatives; Organofluorides; Hydroquinolines; Hydroquinolones; Pyridinecarboxylic acids; Benzenoids; Amines; Tertiary amines; Tertiary alkylarylamines; Quinoline carboxylic acids; Aryl halides; N-arylpiperazines; Vinylogous amides; Dialkylarylamines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Amino acids; Haloquinolines; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 486.179 836 13.940 731135734437679544 731118020436335638 11184 +3 C23H32FN3O [M + Na]+ C23H32FN3NaO+ Alkaloids 0.669 Ornithine alkaloids 0.319 Tropane alkaloids 0.056 Organic acids and derivatives 0.936 Carboxylic acids and derivatives 0.776 Amino acids, peptides, and analogues 0.667 Amino acids and derivatives 0.666 Amino acids and derivatives 0.666 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Halobenzenes; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Organofluorides; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aryl halides; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 408.242 836 13.940 731135477955988360 731118020474084378 11185 +1 C20H22O3 [M + H]+ C20H23O3+ Terpenoids 0.571 Meroterpenoids 0.103 Estrane steroids 0.083 Benzenoids 0.966 Phenols 0.899 1-hydroxy-2-unsubstituted benzenoids 0.902 1-hydroxy-2-unsubstituted benzenoids 0.902 Organic compounds; Phenols; Organooxygen compounds; Benzenoids; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 311.165 836 13.940 731135454514023085 731118020570553374 11186 +1 C24H33NO3 [M + H]+ C24H34NO3+ Fatty acids 0.181 Fatty amides 0.229 Piperidine alkaloids 0.075 Lipids and lipid-like molecules 0.868 Fatty Acyls 0.891 Fatty amides 0.827 N-acyl amines 0.780 N-acyl amines 0.780 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 384.254 836 13.940 731135467092740920 731118020700576806 11188 +1 C25H31NO3 [M + H]+ C25H32NO3+ Alkaloids 0.999 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 394.238 836 13.941 731135547761790353 731118020750908458 11189 +1 C19H22O2 [M + H]+ C19H23O2+ Terpenoids 0.799 Diterpenoids 0.198 Bisabolane sesquiterpenoids 0.065 Lipids and lipid-like molecules 0.748 Prenol lipids 0.784 Monoterpenoids 0.563 Aromatic monoterpenoids 0.546 Aromatic monoterpenoids 0.546 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Aromatic monoterpenoids; Ethers; Prenol lipids; Benzodioxoles; Organooxygen compounds; Monoterpenoids; Acetals; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 283.170 836 13.941 731135510830943379 731118020801240110 11190 +1 C14H35N5O7 [M + H]+ C14H36N5O7+ Carbohydrates 0.557 Aminosugars and aminoglycosides 0.340 Polyamines 0.461 Lipids and lipid-like molecules 0.538 Fatty Acyls 0.543 Fatty amides 0.468 N-acyl amines 0.514 N-acyl amines 0.514 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Monoalkylamines; N-acyl amines; Secondary alcohols; Carbonyl compounds; Amines; Primary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 386.260 837 13.942 731135444091177556 731118020838988850 11191 +1 C26H40N2O3 [M + H]+ C26H41N2O3+ Alkaloids 0.204 Fatty amides 0.174 Piperidine alkaloids 0.385 Lipids and lipid-like molecules 0.885 Fatty Acyls 0.894 Fatty amides 0.886 N-acyl amines 0.857 N-acyl amines 0.857 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 429.312 837 13.942 731135449585715840 731118020889320502 11192 +1 C47H67N3O6 [M + Na]+ C47H67N3NaO6+ Alkaloids 0.761 Pseudoalkaloids (transamidation) 0.328 Terpenoid alkaloids 0.177 Organic acids and derivatives 0.598 Carboxylic acids and derivatives 0.609 Carboxylic acid derivatives 0.543 Carboxylic acid derivatives 0.543 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 792.491 837 13.944 731135420200421823 731118020927069242 11193 +1 C31H41NO4 [M + H]+ C31H42NO4+ Alkaloids 0.870 Lysine alkaloids 0.607 Piperidine alkaloids 0.947 Organoheterocyclic compounds 0.985 Piperidines 0.979 N-acylpiperidines 0.982 N-acylpiperidines 0.982 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 492.311 837 13.945 731135446767143541 731118020969012286 11194 +3 C21H36O6 [M + Na]+ C21H36NaO6+ Terpenoids 0.484 Diterpenoids 0.589 Tetracyclic diterpenoids 0.508 Lipids and lipid-like molecules 0.944 Prenol lipids 0.457 Diterpenoids 0.579 Diterpenoids 0.579 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Hydroxy fatty acids; Monocarboxylic acids and derivatives; Carboxylic acids; Cyclic alcohols and derivatives; Diterpenoids; Secondary alcohols; Carbonyl compounds; Polyols; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 407.239 837 13.947 731135452869855897 731118021006761026 11195 +1 C16H29NO [M + H]+ C16H30NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.997 Lipids and lipid-like molecules 0.986 Fatty Acyls 0.987 Fatty amides 0.975 N-acyl amines 0.980 N-acyl amines 0.980 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 252.232 837 13.951 731135467654777676 731118021044509766 11196 +2 C24H26ClN5O3 [M + H]+ C24H27ClN5O3+ Amino acids and Peptides 0.827 Tryptophan alkaloids 0.834 Carboline alkaloids 0.215 Organic acids and derivatives 0.979 Carboxylic acids and derivatives 0.959 Amino acids, peptides, and analogues 0.902 Amino acids and derivatives 0.900 Alpha amino acids and derivatives 0.760 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Halobenzenes; Alpha amino acids and derivatives; Lactams; Indoles and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Aryl chlorides; Carboxylic acid derivatives; Chlorobenzenes; Organochlorides; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aryl halides; Aralkylamines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 468.181 837 13.951 731135517164342492 731118021082258506 11197 +1 C30H43NO5 [M + H]+ C30H44NO5+ Amino acids and Peptides 0.319 Tyrosine alkaloids 0.138 Piperidine alkaloids 0.181 Organic acids and derivatives 0.967 Carboxylic acids and derivatives 0.931 Amino acids, peptides, and analogues 0.551 Amino acids and derivatives 0.548 Amino acids and derivatives 0.548 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 498.322 837 13.951 731135471110884176 731118022172777550 11198 +4 C24H27N5O3S [M + Na]+ C24H27N5NaO3S+ Amino acids and Peptides 0.376 Oligopeptides 0.043 Cyclamides 0.142 Benzenoids 0.870 Benzenoids 0.870 Organic compounds; Organoheterocyclic compounds; Thiazoles; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 488.174 837 13.954 731135515738279112 731118022210526290 11199 +1 C15H24O [M - H2O + H]+ C15H23+ Terpenoids 0.996 Sesquiterpenoids 0.964 Caryophyllane sesquiterpenoids 0.194 Lipids and lipid-like molecules 0.847 Prenol lipids 0.850 Sesquiterpenoids 0.662 Sesquiterpenoids 0.662 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 203.180 837 13.955 731135428505143795 731118022248275030 11200 +1 C17H29NO [M + H]+ C17H30NO+ Fatty acids 0.722 Fatty amides 0.574 Piperidine alkaloids 0.680 Organoheterocyclic compounds 0.902 Piperidines 0.733 N-acylpiperidines 0.681 N-acylpiperidines 0.681 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 264.232 837 13.955 731135435744512537 731118022294412378 11201 +1 C33H48N2O5 [M + H]+ C33H49N2O5+ Amino acids and Peptides 0.604 Cyclic polyketides 0.101 Open-chain polyketides 0.037 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.718 Alkyl aryl ethers 0.641 Alkyl aryl ethers 0.641 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Vinylogous acids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 553.365 837 13.957 731135434888874510 731118022332161118 11202 +1 C23H38O4 [M + K]+ C23H38KO4+ Fatty acids 0.685 Fatty acyls 0.392 Fatty alcohols 0.614 Lipids and lipid-like molecules 0.954 Fatty Acyls 0.822 Fatty alcohols 0.771 Long-chain fatty alcohols 0.755 Long-chain fatty alcohols 0.755 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Fatty alcohols; Secondary alcohols; Fatty alcohol esters; Carbonyl compounds; Long-chain fatty alcohols; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 417.240 837 13.958 731135445722761834 731118022374104162 11203 +1 C38H42N2O6 [M + H]+ C38H43N2O6+ Alkaloids 0.965 Lysine alkaloids 0.898 Piperidine alkaloids 0.987 Organoheterocyclic compounds 1.000 Benzodioxoles 0.993 Benzodioxoles 0.993 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 623.312 837 13.958 731135575096069701 731118022416047206 11204 +1 C42H48N2O8 [M + H]+ C42H49N2O8+ Alkaloids 0.863 Tyrosine alkaloids 0.374 Isoquinoline alkaloids 0.099 Benzenoids 0.999 Benzene and substituted derivatives 0.968 Methoxybenzenes 0.916 Dimethoxybenzenes 0.601 Dimethoxybenzenes 0.601 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 709.349 838 13.961 731135479822453654 731118022457990250 11205 +1 C42H64N2O4 [M + H]+ C42H65N2O4+ Alkaloids 0.264 Lysine alkaloids 0.476 Piperidine alkaloids 0.798 Lipids and lipid-like molecules 0.860 Fatty Acyls 0.747 Fatty amides 0.758 N-acyl amines 0.786 N-acyl amines 0.786 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 661.494 838 13.970 731135454996368058 731118022499933294 11206 +1 C15H24O [M + H]+ C15H25O+ Terpenoids 0.996 Sesquiterpenoids 0.941 Caryophyllane sesquiterpenoids 0.067 Lipids and lipid-like molecules 0.834 Prenol lipids 0.846 Sesquiterpenoids 0.650 Sesquiterpenoids 0.650 Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 221.190 838 13.970 731135455273192142 731118022537682034 11207 +1 C22H29NO [M + H]+ C22H30NO+ Alkaloids 0.879 Lysine alkaloids 0.784 Piperidine alkaloids 0.699 Organoheterocyclic compounds 0.985 Piperidines 0.982 N-acylpiperidines 0.982 N-acylpiperidines 0.982 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 324.232 838 13.972 731135488148147161 731118022579625078 11208 +1 C18H33NO [M + H]+ C18H34NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.958 Lipids and lipid-like molecules 0.982 Fatty Acyls 0.979 Fatty amides 0.977 N-acyl amines 0.942 N-acyl amines 0.942 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 280.264 838 13.974 731135488655657956 731118022617373818 11209 +1 C18H31NO [M + H]+ C18H32NO+ Fatty acids 0.988 Fatty amides 0.967 N-acyl amines 0.719 Lipids and lipid-like molecules 0.617 Fatty Acyls 0.634 Fatty amides 0.625 N-acyl amines 0.560 N-acyl amines 0.560 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 278.248 839 13.975 731135455852006099 731118022659316862 11210 +1 C19H31NO [M + H]+ C19H32NO+ Alkaloids 0.738 Lysine alkaloids 0.842 Piperidine alkaloids 0.827 Organoheterocyclic compounds 0.932 Piperidines 0.897 N-acylpiperidines 0.865 N-acylpiperidines 0.865 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 290.248 839 13.977 731135457445841651 731118022697065602 11211 +1 C39H66N2O4 [M + Na]+ C39H66N2NaO4+ Alkaloids 0.663 Lysine alkaloids 0.937 Piperidine alkaloids 0.986 Lipids and lipid-like molecules 0.778 Fatty Acyls 0.734 Fatty amides 0.698 N-acyl amines 0.697 N-acyl amines 0.697 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 649.495 839 13.980 731135467612834626 731118022772563078 11212 +1 C23H29NO2 [M + Na]+ C23H29NNaO2+ Alkaloids 0.648 Pseudoalkaloids (transamidation) 0.455 Cytochalasan alkaloids 0.052 Benzenoids 0.961 Benzene and substituted derivatives 0.750 Benzene and substituted derivatives 0.750 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 374.210 839 13.983 731135552262278580 731118022806117514 11214 +1 C36H46N2O4 [M + H]+ C36H47N2O4+ Alkaloids 0.293 Ornithine alkaloids 0.034 Piperidine alkaloids 0.056 Organic acids and derivatives 0.989 Carboxylic acids and derivatives 0.977 Amino acids, peptides, and analogues 0.627 Amino acids and derivatives 0.626 Amino acids and derivatives 0.626 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 571.354 839 13.985 731135558088166857 731118022848060558 11215 +1 C27H35NO5 [M + Na]+ C27H35NNaO5+ Alkaloids 0.898 Tyrosine alkaloids 0.698 Isoquinoline alkaloids 0.617 Benzenoids 0.987 Phenol ethers 0.928 Anisoles 0.911 Anisoles 0.911 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 476.241 839 13.986 731135489804897270 731118022885809298 11216 +1 C27H35NO5 [M + H]+ C27H36NO5+ Amino acids and Peptides 0.374 Linear polyketides 0.419 Open-chain polyketides 0.218 Benzenoids 0.920 Phenol ethers 0.750 Anisoles 0.640 Anisoles 0.640 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 454.259 839 13.986 731135486285876163 731118022927752342 11217 +1 C23H31NO3 [M + Na]+ C23H31NNaO3+ Alkaloids 0.570 Pseudoalkaloids (transamidation) 0.684 Open-chain polyketides 0.491 Lipids and lipid-like molecules 0.652 Steroids and steroid derivatives 0.510 Steroids and steroid derivatives 0.510 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary alcohols; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 392.220 839 13.986 731135490169801727 731118022965501082 11218 +1 C23H31NO3 [M + H]+ C23H32NO3+ Alkaloids 0.999 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 370.238 839 13.987 731135492745104394 731118023007444126 11219 +1 C29H42N2O5 [M + H]+ C29H43N2O5+ Alkaloids 0.524 Pseudoalkaloids (transamidation) 0.193 Open-chain polyketides 0.066 Benzenoids 0.953 Phenol ethers 0.928 Anisoles 0.900 Anisoles 0.900 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 499.317 839 13.988 731135646231466104 731118023066164386 11220 +2 C38H50N2O [M + H]+ C38H51N2O+ Alkaloids 0.909 Tryptophan alkaloids 0.933 Hapalindole alkaloids 0.715 Organoheterocyclic compounds 0.991 Indoles and derivatives 0.558 Indoles and derivatives 0.558 Organic compounds; Organoheterocyclic compounds; Indoles and derivatives; Organonitrogen compounds; Organooxygen compounds; Benzenoids; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 551.401 839 13.989 731135531081043220 731118023108107430 11221 +1 C17H31NO [M + H]+ C17H32NO+ Fatty acids 1.000 Fatty amides 1.000 N-acyl amines 0.996 Lipids and lipid-like molecules 0.981 Fatty Acyls 0.985 Fatty amides 0.972 N-acyl amines 0.977 N-acyl amines 0.977 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 266.248 840 13.992 731135646495707268 731118023166827690 11222 +1 C38H53N3O3 [M + H]+ C38H54N3O3+ Alkaloids 0.663 Pseudoalkaloids (transamidation) 0.583 Steroidal alkaloids 0.553 Lipids and lipid-like molecules 0.678 Lipids and lipid-like molecules 0.678 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 600.417 840 13.994 731135502916291629 731118023217159342 11223 +1 C22H39NO2 [M + H]+ C22H40NO2+ Fatty acids 1.000 Fatty amides 0.999 N-acyl ethanolamines (endocannabinoids) 0.982 Lipids and lipid-like molecules 0.958 Fatty Acyls 0.968 Fatty amides 0.945 N-acyl amines 0.915 N-acyl amines 0.915 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acylethanolamines; Secondary carboxylic acid amides; Carbonyl compounds; 1,2-aminoalcohols; Alkanolamines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 350.306 840 13.997 731135560948682220 731118023263296690 11224 +1 C22H37NO2 [M + H]+ C22H38NO2+ Fatty acids 0.995 Fatty amides 0.981 N-acyl ethanolamines (endocannabinoids) 0.970 Lipids and lipid-like molecules 0.941 Fatty Acyls 0.882 Fatty amides 0.883 N-acyl amines 0.841 N-acyl amines 0.841 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acylethanolamines; Secondary carboxylic acid amides; Carbonyl compounds; 1,2-aminoalcohols; Alkanolamines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 348.290 840 14.001 731135473711352680 731118023305239734 11225 +1 C24H41NO [M + H]+ C24H42NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.996 Lipids and lipid-like molecules 0.978 Fatty Acyls 0.970 Fatty amides 0.966 N-acyl amines 0.950 N-acyl amines 0.950 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 360.326 840 14.002 731135532481940767 731118023347182778 11226 +1 C40H44N2O7 [M + H]+ C40H45N2O7+ Alkaloids 0.761 Lysine alkaloids 0.457 Piperidine alkaloids 0.740 Organoheterocyclic compounds 0.999 Benzodioxoles 0.988 Benzodioxoles 0.988 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 665.323 840 14.004 731135569286958617 731118023431068866 11228 +1 C36H35NO7 [M + H]+ C36H36NO7+ Alkaloids 0.570 Lysine alkaloids 0.512 Piperidine alkaloids 0.834 Organoheterocyclic compounds 0.998 Benzodioxoles 0.857 Benzodioxoles 0.857 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 594.250 840 14.004 731135582046031522 731118023389125822 11227 +1 C23H37NO2 [M + H]+ C23H38NO2+ Fatty acids 0.996 Fatty amides 0.920 N-acyl amines 0.423 Lipids and lipid-like molecules 0.940 Fatty Acyls 0.908 Fatty amides 0.902 N-acyl amines 0.866 N-acyl amines 0.866 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 360.290 840 14.008 731135534360988980 731118023473011910 11229 +1 C40H44N2O7 [M + Na]+ C40H44N2NaO7+ Alkaloids 0.702 Tyrosine alkaloids 0.576 Isoquinoline alkaloids 0.205 Organoheterocyclic compounds 0.867 Piperidines 0.689 N-acylpiperidines 0.523 N-acylpiperidines 0.523 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 687.305 840 14.008 731135497031683106 731118023510760650 11230 +2 C42H48N6O2 [M + H]+ C42H49N6O2+ Alkaloids 0.886 Peptide alkaloids 0.168 Carboline alkaloids 0.069 Benzenoids 0.985 Phenol ethers 0.594 Phenol ethers 0.594 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Aminopyrimidines and derivatives; Diazines; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 669.390 841 14.009 731135481567284140 731118023548509390 11231 +1 C38H46N2O6 [M + H]+ C38H47N2O6+ Polyketides 0.321 Oligopeptides 0.204 Depsipeptides 0.109 Benzenoids 0.941 Benzene and substituted derivatives 0.715 Benzene and substituted derivatives 0.715 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 627.344 841 14.010 731135492854156306 731118023586258130 11232 +1 C21H37NO2 [M + H]+ C21H38NO2+ Fatty acids 0.934 Fatty amides 0.658 N-acyl amines 0.166 Lipids and lipid-like molecules 0.848 Fatty Acyls 0.763 Fatty amides 0.764 N-acyl amines 0.726 N-acyl amines 0.726 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 336.290 841 14.012 731135538303634754 731118023628201174 11233 +1 C25H37NO4 [M + H]+ C25H38NO4+ Alkaloids 0.992 Lysine alkaloids 0.998 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.992 Benzodioxoles 0.992 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 416.280 841 14.018 731135510533147783 731118023665949914 11234 +1 C28H41NO4 [M + H]+ C28H42NO4+ Alkaloids 0.293 Fatty amides 0.259 Piperidine alkaloids 0.478 Lipids and lipid-like molecules 0.903 Fatty Acyls 0.894 Fatty amides 0.869 N-acyl amines 0.858 N-acyl amines 0.858 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 456.311 841 14.019 731135503734180920 731118023707892958 11235 +1 C40H44N2O6 [M + H]+ C40H45N2O6+ Alkaloids 0.980 Lysine alkaloids 0.964 Piperidine alkaloids 0.993 Organoheterocyclic compounds 1.000 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 649.327 841 14.021 731135954156296548 731118023745641698 11236 +1 C21H36N2O2 [M + H]+ C21H37N2O2+ Fatty acids 0.986 Fatty amides 0.808 N-acyl ethanolamines (endocannabinoids) 0.105 Lipids and lipid-like molecules 0.892 Fatty Acyls 0.799 Fatty amides 0.709 N-acyl amines 0.535 N-acyl amines 0.535 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 349.285 841 14.022 731135512982621354 731118023783390438 11237 +1 C21H36N2O2 [M + Na]+ C21H36N2NaO2+ Alkaloids 0.860 Lysine alkaloids 0.308 Piperidine alkaloids 0.158 Benzenoids 0.830 Benzenoids 0.830 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 371.267 841 14.023 731135583379820215 731118023821139178 11238 +1 C21H37NO2S [M + Na]+ C21H37NNaO2S+ Fatty acids 0.419 Fatty amides 0.540 Open-chain polyketides 0.170 Lipids and lipid-like molecules 0.509 Lipids and lipid-like molecules 0.509 Organic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Sulfoxides; Carbonyl compounds; Sulfinyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 390.244 841 14.023 731135506196237401 731118023896636658 11240 +1 C21H37NO2S [M + H]+ C21H38NO2S+ Fatty acids 0.992 Fatty amides 0.924 N-acyl amines 0.395 Lipids and lipid-like molecules 0.826 Fatty Acyls 0.735 Fatty amides 0.569 Fatty amides 0.569 Organic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Sulfinyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 368.262 841 14.023 731135514211552443 731118023858887918 11239 +1 C22H33NO5 [M + H]+ C22H34NO5+ Terpenoids 0.951 Monoterpenoids 0.360 Caryolane sesquiterpenoids 0.021 Organic acids and derivatives 0.994 Carboxylic acids and derivatives 0.987 Amino acids, peptides, and analogues 0.638 Amino acids and derivatives 0.642 Amino acids and derivatives 0.642 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Aromatic monoterpenoids; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Methoxyphenols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Benzoic acid esters; Monoterpenoids; Bicyclic monoterpenoids; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Methoxybenzoic acids and derivatives; M-methoxybenzoic acids and derivatives; Benzenoids; Amines; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 392.244 842 14.027 731135585481166536 731118023976328442 11242 +1 C24H33NO3 [M + H]+ C24H34NO3+ Alkaloids 0.888 Lysine alkaloids 0.932 Piperidine alkaloids 0.972 Organoheterocyclic compounds 1.000 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 384.254 842 14.030 731135590132649695 731118024018271486 11243 +1 C35H33NO6 [M + H]+ C35H34NO6+ Alkaloids 0.690 Lysine alkaloids 0.263 Piperidine alkaloids 0.759 Organoheterocyclic compounds 0.994 Benzopyrans 0.481 1-benzopyrans 0.548 1-benzopyrans 0.548 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 564.239 842 14.031 731135517046901969 731118024131517706 11246 +1 C23H39NO2 [M + H]+ C23H40NO2+ Fatty acids 0.995 Fatty amides 0.939 N-acyl amines 0.866 Lipids and lipid-like molecules 0.908 Fatty Acyls 0.875 Fatty amides 0.830 N-acyl amines 0.853 N-acyl amines 0.853 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 362.306 842 14.031 731135596109532949 731118024093768966 11245 +1 C26H35NO3 [M + H]+ C26H36NO3+ Fatty acids 0.132 Fatty amides 0.199 Piperidine alkaloids 0.092 Lipids and lipid-like molecules 0.808 Fatty Acyls 0.812 Fatty amides 0.768 N-acyl amines 0.738 N-acyl amines 0.738 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 410.270 842 14.031 731135599485947681 731118024173460750 11247 +1 C22H37NO2 [M + Na]+ C22H37NNaO2+ Alkaloids 0.991 Lysine alkaloids 0.985 Piperidine alkaloids 0.996 Organoheterocyclic compounds 0.999 Benzodioxoles 0.865 Benzodioxoles 0.865 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Acetals; Benzenoids; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 370.272 842 14.031 731135557563878846 731118024211209490 11248 +1 C39H42N2O6 [M + Na]+ C39H42N2NaO6+ Alkaloids 0.801 Tyrosine alkaloids 0.315 Isoquinoline alkaloids 0.104 Organic acids and derivatives 0.978 Carboxylic acids and derivatives 0.969 Amino acids, peptides, and analogues 0.610 Amino acids and derivatives 0.609 Amino acids and derivatives 0.609 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 657.294 842 14.035 731135560269204961 731118024303484186 11250 +1 C39H42N2O6 [M + H]+ C39H43N2O6+ Alkaloids 0.977 Lysine alkaloids 0.843 Piperidine alkaloids 0.943 Organic acids and derivatives 0.991 Carboxylic acids and derivatives 0.985 Amino acids, peptides, and analogues 0.612 Amino acids and derivatives 0.614 Amino acids and derivatives 0.614 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 635.312 842 14.035 731135812132967376 731118024253152534 11249 +1 C19H29NO [M + H]+ C19H30NO+ Alkaloids 0.863 Lysine alkaloids 0.954 Piperidine alkaloids 0.959 Organoheterocyclic compounds 0.972 Piperidines 0.965 N-acylpiperidines 0.972 N-acylpiperidines 0.972 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 288.233 842 14.035 731135507987205238 731118024341232926 11251 +1 C18H29NO [M + H]+ C18H30NO+ Fatty acids 0.971 Fatty amides 0.930 N-acyl amines 0.791 Lipids and lipid-like molecules 0.616 Fatty Acyls 0.566 Fatty amides 0.609 N-acyl amines 0.631 N-acyl amines 0.631 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 276.233 842 14.037 731135494162779166 731118024391564578 11252 +1 C41H46N2O7 [M + Na]+ C41H46N2NaO7+ Polyketides 0.393 Macrolides 0.590 Polyene macrolides 0.326 Benzenoids 0.721 Benzenoids 0.721 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 701.320 843 14.042 731135529252326664 731118024513199406 11255 +1 C42H46N2O7 [M + H]+ C42H47N2O7+ Alkaloids 0.743 Tyrosine alkaloids 0.418 Piperidine alkaloids 0.240 Organoheterocyclic compounds 0.992 Piperidines 0.778 Phenylpiperidines 0.532 Phenylpiperidines 0.532 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Phenylpiperidines; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 691.338 843 14.042 731135581580463751 731118024471256362 11254 +1 C40H42N2O6 [M + H]+ C40H43N2O6+ Alkaloids 0.936 Tyrosine alkaloids 0.299 Piperidine alkaloids 0.266 Organic acids and derivatives 0.959 Carboxylic acids and derivatives 0.925 Amino acids, peptides, and analogues 0.707 Amino acids and derivatives 0.708 Amino acids and derivatives 0.708 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 647.312 843 14.042 731135822560007236 731118024433507622 11253 +1 C36H44N2O4 [M + H]+ C36H45N2O4+ Alkaloids 0.896 Tyrosine alkaloids 0.377 Isoquinoline alkaloids 0.306 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.946 Alkyl aryl ethers 0.770 Alkyl aryl ethers 0.770 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 569.338 843 14.043 731135733158416801 731118024576113970 11256 +1 C23H39NO [M + H]+ C23H40NO+ Fatty acids 0.945 Fatty amides 0.861 N-acyl amines 0.734 Lipids and lipid-like molecules 0.619 Lipids and lipid-like molecules 0.619 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 346.311 843 14.043 731135545484283245 731118024618057014 11257 +2 C32H65N5O6 [M + H]+ C32H66N5O6+ Fatty acids 0.396 Oligopeptides 0.443 Lipopeptides 0.236 Organic acids and derivatives 0.972 Carboxylic acids and derivatives 0.922 Amino acids, peptides, and analogues 0.549 Amino acids and derivatives 0.534 Amino acids and derivatives 0.534 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 616.503 843 14.046 731135558855724503 731118024660000058 11258 +1 C41H46N2O7 [M + H]+ C41H47N2O7+ Alkaloids 0.965 Lysine alkaloids 0.866 Piperidine alkaloids 0.959 Organoheterocyclic compounds 1.000 Benzodioxoles 0.993 Benzodioxoles 0.993 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 679.338 843 14.049 731135504937946179 731118024697748798 11259 +1 C34H42N2O4 [M + H]+ C34H43N2O4+ Alkaloids 0.541 Tyrosine alkaloids 0.120 Isoquinoline alkaloids 0.108 Organic acids and derivatives 0.913 Carboxylic acids and derivatives 0.887 Amino acids, peptides, and analogues 0.546 Amino acids and derivatives 0.544 Amino acids and derivatives 0.544 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 543.323 843 14.049 731135509820116092 731118024739691842 11260 +1 C34H42N2O4 [M + Na]+ C34H42N2NaO4+ Fatty acids 0.463 Fatty amides 0.146 Chalcones 0.072 Organic acids and derivatives 0.993 Carboxylic acids and derivatives 0.976 Amino acids, peptides, and analogues 0.590 Amino acids and derivatives 0.589 Amino acids and derivatives 0.589 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 565.305 843 14.052 731135506225597539 731118024777440582 11261 +1 C32H44N2O4 [M + H]+ C32H45N2O4+ Alkaloids 0.960 Lysine alkaloids 0.886 Piperidine alkaloids 0.972 Organoheterocyclic compounds 1.000 Benzodioxoles 0.670 Benzodioxoles 0.670 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 521.338 843 14.054 731135525305486578 731118024819383626 11262 +1 C23H33NO3 [M + H]+ C23H34NO3+ Alkaloids 0.997 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 372.254 843 14.055 731135562009841144 731118024903269714 11264 +1 C34H38O11 [M + Na]+ C34H38NaO11+ Polyketides 0.767 Aromatic polyketides 0.391 Depsides and depsidones 0.583 Benzenoids 0.657 Benzenoids 0.657 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Ketones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Methyl esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 645.233 843 14.057 731135545039686999 731118024945212758 11265 +1 C34H38O11 [M + H]+ C34H39O11+ Polyketides 0.834 Meroterpenoids 0.515 Tetraketide meroterpenoids 0.814 Benzenoids 0.783 Benzenoids 0.783 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Methyl esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 623.251 843 14.058 731135744222990853 731118024987155802 11266 +1 C20H31NO [M + H]+ C20H32NO+ Alkaloids 0.569 Lysine alkaloids 0.749 Piperidine alkaloids 0.742 Organoheterocyclic compounds 0.936 Piperidines 0.935 N-acylpiperidines 0.943 N-acylpiperidines 0.943 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 302.248 844 14.059 731135545748524405 731118025037487454 11267 +1 C31H46O7 [M + H]+ C31H47O7+ Terpenoids 0.750 Triterpenoids 0.232 Linear diarylheptanoids 0.068 Phenylpropanoids and polyketides 0.951 Cinnamic acids and derivatives 0.974 Hydroxycinnamic acids and derivatives 0.968 Coumaric acids and derivatives 0.911 Coumaric acids and derivatives 0.911 Organic compounds; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 531.333 844 14.059 731135514010225840 731118025075236194 11268 +1 C32H46N2O2 [M + H]+ C32H47N2O2+ Amino acids and Peptides 0.566 Linear polyketides 0.326 Macrocyclic tetramic acids 0.412 Lipids and lipid-like molecules 0.852 Steroids and steroid derivatives 0.558 Steroids and steroid derivatives 0.558 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 491.364 844 14.060 731135575528083024 731118025146539366 11269 +1 C23H29NO2 [M + H]+ C23H30NO2+ Alkaloids 0.937 Nicotinic acid alkaloids 0.934 Pyridine alkaloids 0.933 Organoheterocyclic compounds 0.937 Pyridines and derivatives 0.741 Phenylpyridines 0.518 Phenylpyridines 0.518 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Phenols; Organonitrogen compounds; Organooxygen compounds; Pyridinones; Hydropyridines; Benzene and substituted derivatives; Phenylpyridines; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 352.227 844 14.061 731135526123375869 731118025301728618 11270 +3 C40H56O5 [M + Na]+ C40H56NaO5+ Terpenoids 0.992 Triterpenoids 0.947 Lanostane, Tirucallane and Euphane triterpenoids 0.349 Lipids and lipid-like molecules 0.981 Prenol lipids 0.905 Triterpenoids 0.836 Triterpenoids 0.836 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Steroids and steroid derivatives; Prenol lipids; Organooxygen compounds; Dialkyl ethers; Oxosteroids; Cyclic alcohols and derivatives; Hydroxysteroids; Triterpenoids; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; 3-oxosteroids; Cyclic ketones; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 639.403 844 14.063 731135533090114855 731118025423363442 11272 +1 C27H34O [M + H]+ C27H35O+ Terpenoids 0.999 Carotenoids (C40) 0.676 Apocarotenoids (β-) 0.471 Lipids and lipid-like molecules 0.985 Prenol lipids 0.978 Prenol lipids 0.978 Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Organooxygen compounds; Carbonyl compounds; Alpha,beta-unsaturated aldehydes; Enals; Alpha,beta-unsaturated carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 375.269 844 14.063 731135570020961834 731118025377226094 11271 +1 C24H31NO3 [M + H]+ C24H32NO3+ Alkaloids 0.899 Lysine alkaloids 0.978 Piperidine alkaloids 0.994 Organoheterocyclic compounds 1.000 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 382.238 844 14.064 731135545257790818 731118025469500790 11273 +1 C33H45NO4 [M + H]+ C33H46NO4+ Terpenoids 0.282 Tyrosine alkaloids 0.084 Piperidine alkaloids 0.236 Benzenoids 0.955 Benzene and substituted derivatives 0.331 Styrenes 0.584 Styrenes 0.584 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 520.343 844 14.064 731135626799255598 731118025515638138 11274 +1 C38H60O5 [M + Na]+ C38H60NaO5+ Terpenoids 0.997 Carotenoids (C40) 0.989 Carotenoids (C40, β-β) 0.542 Lipids and lipid-like molecules 0.976 Prenol lipids 0.972 Tetraterpenoids 0.871 Carotenoids 0.836 Xanthophylls 0.859 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organooxygen compounds; Dialkyl ethers; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Carbonyl compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 619.432 844 14.065 731135577444879963 731118025553386878 11275 +1 C32H46N2O2 [M + Na]+ C32H46N2NaO2+ Alkaloids 0.451 Pseudoalkaloids (transamidation) 0.130 Isoquinoline alkaloids 0.067 Benzenoids 0.917 Benzene and substituted derivatives 0.638 Benzene and substituted derivatives 0.638 Organic compounds; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Benzenoids; Amines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 513.346 844 14.065 731135571035983424 731118025645661574 11277 +1 C38H42N2O6 [M + H]+ C38H43N2O6+ Alkaloids 0.931 Lysine alkaloids 0.692 Piperidine alkaloids 0.924 Organoheterocyclic compounds 1.000 Benzodioxoles 0.979 Benzodioxoles 0.979 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 623.312 844 14.065 731135693455134944 731118025603718530 11276 +1 C42H48N2O8 [M + H]+ C42H49N2O8+ Alkaloids 0.722 Tyrosine alkaloids 0.259 Piperidine alkaloids 0.059 Organoheterocyclic compounds 0.982 Benzopyrans 0.506 Benzopyrans 0.506 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Phenols; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 709.349 844 14.066 731135551490526632 731118025754713486 11279 +1 C38H55N3O4 [M + H]+ C38H56N3O4+ Alkaloids 0.660 Pseudoalkaloids (transamidation) 0.429 Steroidal alkaloids 0.530 Lipids and lipid-like molecules 0.748 Steroids and steroid derivatives 0.714 Steroids and steroid derivatives 0.714 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Steroids and steroid derivatives; Organonitrogen compounds; Organooxygen compounds; Secondary alcohols; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 618.428 844 14.066 731135770294784718 731118025716964746 11278 +1 C43H81NO10 [M + Na]+ C43H81NNaO10+ Fatty acids 1.000 Glycerolipids 0.952 Glycerophosphoserines 0.356 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.982 Amino acids and derivatives 0.982 Alpha amino acids 0.988 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Glycerolipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Amino acids and derivatives; Monoalkylamines; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Tricarboxylic acids and derivatives; Alpha amino acids; Amines; Primary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 794.578 844 14.066 731135581005844092 731118025821822354 11280 +2 C37H54N2O7 [M + Na]+ C37H54N2NaO7+ Amino acids and Peptides 0.485 Linear polyketides 0.404 Macrolide lactams 0.176 Organic acids and derivatives 0.976 Carboxylic acids and derivatives 0.938 Amino acids, peptides, and analogues 0.680 Amino acids and derivatives 0.672 Amino acids and derivatives 0.672 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alkyl aryl ethers; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Primary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 661.385 844 14.067 731135595069345536 731118025867959702 11281 +1 C40H56O5 [M + H]+ C40H57O5+ Terpenoids 0.998 Carotenoids (C40) 0.995 Carotenoids (C40, β-β) 0.755 Lipids and lipid-like molecules 0.977 Prenol lipids 0.978 Tetraterpenoids 0.907 Carotenoids 0.891 Xanthophylls 0.906 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Carotenoids; Cyclic alcohols and derivatives; Xanthophylls; Tetraterpenoids; Secondary alcohols; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 617.420 844 14.068 731135706977571094 731118025909902746 11282 +1 C25H33N3O [M + H]+ C25H34N3O+ Alkaloids 0.887 Pseudoalkaloids (transamidation) 0.631 Pyrrole alkaloids 0.233 Lipids and lipid-like molecules 0.520 Lipids and lipid-like molecules 0.520 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Organonitrogen compounds; Organooxygen compounds; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 392.272 844 14.068 731135782881891104 731118025951845790 11283 +1 C33H31NO6 [M + H]+ C33H32NO6+ Alkaloids 0.926 Lysine alkaloids 0.864 Piperidine alkaloids 0.987 Organoheterocyclic compounds 1.000 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 538.223 844 14.068 731135841652479195 731118025989594530 11284 +1 C38H42N2O6 [M + K]+ C38H42KN2O6+ Amino acids and Peptides 0.244 Tyrosine alkaloids 0.181 Isoquinoline alkaloids 0.053 Benzenoids 0.960 Benzene and substituted derivatives 0.882 Benzene and substituted derivatives 0.882 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 661.268 844 14.068 731135790314197804 731118026031537574 11285 +2 C20H35N5O3 [M + H]+ C20H36N5O3+ Amino acids and Peptides 0.747 Small peptides 0.267 Dipeptides 0.201 Organic acids and derivatives 0.970 Carboxylic acids and derivatives 0.896 Carboxylic acid derivatives 0.788 Carboxylic acid amides 0.704 Secondary carboxylic acid amides 0.506 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 394.283 844 14.069 731135563465264643 731118026086063530 11286 +1 C40H52O3 [M + H]+ C40H53O3+ Terpenoids 1.000 Carotenoids (C40) 0.995 Carotenoids (C40, β-β) 0.466 Lipids and lipid-like molecules 0.989 Prenol lipids 0.997 Tetraterpenoids 0.923 Carotenoids 0.884 Xanthophylls 0.888 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Dialkyl ethers; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 581.400 844 14.069 731135583312711341 731118026148978094 11287 +1 C15H26O [M - H2O + H]+ C15H25+ Terpenoids 0.988 Sesquiterpenoids 0.942 Farnesane sesquiterpenoids 0.200 Lipids and lipid-like molecules 0.823 Prenol lipids 0.792 Sesquiterpenoids 0.676 Sesquiterpenoids 0.676 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Tertiary alcohols; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 205.195 844 14.070 731137289886944401 731118026211892658 11288 +1 C27H36O2 [M + H]+ C27H37O2+ Terpenoids 0.996 Apocarotenoids 0.643 Apocarotenoids (β-) 0.472 Lipids and lipid-like molecules 0.987 Prenol lipids 0.955 Retinoids 0.679 Retinoids 0.679 Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Unsaturated fatty acids; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Diterpenoids; Retinoids; Carbonyl compounds; Methyl-branched fatty acids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 393.279 844 14.071 731135717341696334 731118026274807222 11289 +1 C40H49N3O6 [M + H]+ C40H50N3O6+ Alkaloids 0.856 Lysine alkaloids 0.169 Piperidine alkaloids 0.636 Organic acids and derivatives 0.850 Carboxylic acids and derivatives 0.789 Amino acids, peptides, and analogues 0.545 Amino acids and derivatives 0.545 Amino acids and derivatives 0.545 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 668.370 844 14.071 731135595811737354 731118026320944570 11290 +1 C38H42N2O6 [M + Na]+ C38H42N2NaO6+ Alkaloids 0.807 Tyrosine alkaloids 0.433 Isoquinoline alkaloids 0.219 Benzenoids 0.969 Benzene and substituted derivatives 0.714 Benzoic acids and derivatives 0.518 Benzoic acids and derivatives 0.518 Organic compounds; Organoheterocyclic compounds; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 645.294 844 14.073 731135546352504186 731118026358693310 11291 +1 C20H37NO2 [M + H]+ C20H38NO2+ Fatty acids 0.990 Fatty amides 0.812 N-acyl ethanolamines (endocannabinoids) 0.757 Lipids and lipid-like molecules 0.748 Fatty Acyls 0.716 Fatty amides 0.646 N-acyl amines 0.698 N-acyl amines 0.698 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Alkanolamines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 324.290 844 14.073 731135627726196793 731118026400636354 11292 +1 C23H27NO2 [M + Na]+ C23H27NNaO2+ Alkaloids 0.844 Tryptophan alkaloids 0.143 Acridone alkaloids 0.100 Organoheterocyclic compounds 0.951 Quinolines and derivatives 0.661 Quinolones and derivatives 0.519 Quinolones and derivatives 0.519 Organic compounds; Organoheterocyclic compounds; Quinolones and derivatives; Pyridines and derivatives; Organonitrogen compounds; Organooxygen compounds; Quinolines and derivatives; Hydroquinolines; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 372.194 845 14.078 731135548101528988 731118026476133834 11294 +1 C34H68N2O2 [M + H]+ C34H69N2O2+ Fatty acids 1.000 Fatty amides 0.998 N-acyl amines 0.895 Lipids and lipid-like molecules 0.994 Fatty Acyls 0.993 Fatty amides 0.993 N-acyl amines 0.967 N-acyl amines 0.967 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 537.536 845 14.079 731135548328021413 731118026513882574 11295 +1 C37H50N2O5 [M + H]+ C37H51N2O5+ Amino acids and Peptides 0.302 Linear polyketides 0.163 Open-chain polyketides 0.153 Benzenoids 0.710 Benzenoids 0.710 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 603.380 845 14.079 731135568028667406 731118026555825618 11296 +1 C21H35NO2 [M + H]+ C21H36NO2+ Fatty acids 0.588 Pseudoalkaloids (transamidation) 0.454 Open-chain polyketides 0.305 Benzenoids 0.486 Phenols 0.667 1-hydroxy-2-unsubstituted benzenoids 0.760 1-hydroxy-2-unsubstituted benzenoids 0.760 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Phenols; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 334.275 845 14.079 731135569505062436 731118026597768662 11297 +1 C23H27NO2 [M + H]+ C23H28NO2+ Alkaloids 0.548 Pseudoalkaloids (transamidation) 0.254 Terpenoid alkaloids 0.165 Benzenoids 0.767 Benzenoids 0.767 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 350.212 845 14.080 731135578959023729 731118026635517402 11298 +1 C15H24O [M - H2O + H]+ C15H23+ Terpenoids 0.996 Sesquiterpenoids 0.964 Caryophyllane sesquiterpenoids 0.132 Lipids and lipid-like molecules 0.873 Prenol lipids 0.892 Sesquiterpenoids 0.708 Sesquiterpenoids 0.708 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 203.180 845 14.080 731135628854464574 731118026677460446 11299 +1 C32H44N2O2 [M + H]+ C32H45N2O2+ Alkaloids 0.965 Pseudoalkaloids (transamidation) 0.411 Isoquinoline alkaloids 0.231 Benzenoids 0.994 Phenols 0.866 1-hydroxy-2-unsubstituted benzenoids 0.884 1-hydroxy-2-unsubstituted benzenoids 0.884 Organic compounds; Organoheterocyclic compounds; Phenols; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 489.348 845 14.080 731135591726485226 731118026715209186 11300 +1 C26H33NO3 [M + H]+ C26H34NO3+ Alkaloids 0.516 Lysine alkaloids 0.692 Piperidine alkaloids 0.913 Organoheterocyclic compounds 0.998 Benzodioxoles 0.882 Benzodioxoles 0.882 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 408.253 845 14.082 731135581660155539 731118026765540838 11301 +2 C34H52N8O5S [M + H]+ C34H53N8O5S+ Amino acids and Peptides 0.963 Oligopeptides 0.990 Cyclic peptides 0.432 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.995 Amino acids, peptides, and analogues 0.992 Peptides 0.685 Peptides 0.685 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; Benzenoids; N-acylpyrrolidines; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Valine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 685.385 845 14.083 731135856424817969 731118026807483882 11302 +1 C23H45NO [M + H]+ C23H46NO+ Fatty acids 1.000 Fatty amides 0.998 N-acyl amines 0.961 Lipids and lipid-like molecules 0.969 Fatty Acyls 0.956 Fatty amides 0.957 N-acyl amines 0.955 N-acyl amines 0.955 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 352.358 845 14.084 731135581630795409 731118026857815534 11303 +1 C27H35NO5 [M + Na]+ C27H35NNaO5+ Alkaloids 0.702 Tyrosine alkaloids 0.432 Isoquinoline alkaloids 0.373 Benzenoids 0.902 Phenol ethers 0.654 Anisoles 0.551 Anisoles 0.551 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 476.241 845 14.089 731135583388208828 731118026899758578 11304 +1 C41H44N2O7 [M + H]+ C41H45N2O7+ Alkaloids 0.860 Tyrosine alkaloids 0.561 Isoquinoline alkaloids 0.316 Organic acids and derivatives 0.964 Carboxylic acids and derivatives 0.941 Amino acids, peptides, and analogues 0.771 Amino acids and derivatives 0.772 Amino acids and derivatives 0.772 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 677.323 845 14.089 731135779853603605 731118026937507318 11305 +1 C19H26O3 [M + H]+ C19H27O3+ Terpenoids 0.914 Meroterpenoids 0.753 Prenyl quinone meroterpenoids 0.416 Lipids and lipid-like molecules 0.855 Prenol lipids 0.917 Monoterpenoids 0.580 Aromatic monoterpenoids 0.535 Aromatic monoterpenoids 0.535 Organic compounds; Lipids and lipid-like molecules; Aromatic monoterpenoids; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Prenol lipids; Organooxygen compounds; Monoterpenoids; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 303.196 846 14.092 731135601419521848 731118026979450362 11306 +1 C27H35NO5 [M + H]+ C27H36NO5+ Polyketides 0.638 Cyclic polyketides 0.724 4-pyrone derivatives 0.353 Benzenoids 0.914 Phenol ethers 0.621 Phenol ethers 0.621 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Pyranones and derivatives; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 454.259 846 14.092 731135860308743644 731118027017199102 11307 +1 C29H42N2O5 [M + H]+ C29H43N2O5+ Alkaloids 0.862 Tyrosine alkaloids 0.421 Isoquinoline alkaloids 0.372 Benzenoids 0.889 Phenol ethers 0.619 Anisoles 0.578 Anisoles 0.578 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 499.317 846 14.092 731135578703171174 731118027101085190 11309 +1 C39H66O5 [M + H]+ C39H67O5+ Fatty acids 1.000 Glycerolipids 0.999 Diacylglycerols 0.999 Lipids and lipid-like molecules 0.997 Fatty Acyls 0.987 Lineolic acids and derivatives 0.799 Lineolic acids and derivatives 0.799 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Glycerolipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Lineolic acids and derivatives; Carboxylic acid derivatives; Diacylglycerols; Carboxylic acid esters; 1,2-diacylglycerols; Carbonyl compounds; Diradylglycerols; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 615.499 846 14.093 731135836912915620 731118027147222538 11310 +1 C36H46O11 [M + H]+ C36H47O11+ Polyketides 0.574 Triterpenoids 0.477 Limonoids 0.166 Lipids and lipid-like molecules 0.721 Lipids and lipid-like molecules 0.721 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Dialkyl ethers; Carboxylic acid esters; Carbonyl compounds; Methyl esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 655.313 846 14.093 731135909260466091 731118027189165582 11311 +1 C32H48O3 [M + K]+ C32H48KO3+ Terpenoids 0.603 Aromatic polyketides 0.437 Catechols with side chains 0.613 Benzenoids 0.970 Benzenoids 0.970 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Prenol lipids; Organooxygen compounds; Acetals; Benzenoids; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 519.326 846 14.095 731135604099682116 731118027226914322 11312 +1 C27H53NO9 [M + H]+ C27H54NO9+ Fatty acids 0.998 Spingolipids 0.686 Sphingoid bases 0.422 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.989 Amino acids, peptides, and analogues 0.458 Amino acids and derivatives 0.462 Alpha amino acids 0.537 Organic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty acid esters; Fatty amides; Dicarboxylic acids and derivatives; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Secondary alcohols; Carbonyl compounds; Polyols; Alpha amino acids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 536.380 846 14.098 731135607383822184 731118027306606106 11314 +1 C41H50N2O7 [M + Na]+ C41H50N2NaO7+ Alkaloids 0.975 Lysine alkaloids 0.950 Piperidine alkaloids 0.986 Organoheterocyclic compounds 1.000 Benzodioxoles 0.992 Benzodioxoles 0.992 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 705.354 846 14.099 731135609485168517 731118027394686498 11316 +1 C42H46N2O6 [M + H]+ C42H47N2O6+ Alkaloids 0.995 Lysine alkaloids 0.988 Piperidine alkaloids 0.997 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 675.344 846 14.099 731135805682127780 731118027348549150 11315 +1 C22H39NO2 [M + H]+ C22H40NO2+ Fatty acids 0.994 Fatty amides 0.854 N-acyl amines 0.403 Lipids and lipid-like molecules 0.881 Fatty Acyls 0.861 Fatty amides 0.818 N-acyl amines 0.786 N-acyl amines 0.786 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 350.306 846 14.101 731135807326294970 731118027445018150 11317 +1 C17H29NO [M + H]+ C17H30NO+ Fatty acids 0.996 Fatty amides 0.993 N-acyl amines 0.991 Lipids and lipid-like molecules 0.912 Fatty Acyls 0.903 Fatty amides 0.884 N-acyl amines 0.920 N-acyl amines 0.920 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 264.232 846 14.102 731135593001553654 731118027486961194 11318 +1 C18H31NO [M + H]+ C18H32NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.998 Lipids and lipid-like molecules 0.986 Fatty Acyls 0.987 Fatty amides 0.978 N-acyl amines 0.980 N-acyl amines 0.980 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 278.248 846 14.102 731135594029158139 731118027537292846 11319 +1 C21H36O4 [M + H]+ C21H37O4+ Fatty acids 0.999 Glycerolipids 0.979 Monoacylglycerols 0.985 Lipids and lipid-like molecules 0.998 Fatty Acyls 0.978 Lineolic acids and derivatives 0.657 Lineolic acids and derivatives 0.657 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Glycerolipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Lineolic acids and derivatives; Carboxylic acid derivatives; Monoacylglycerols; Monocarboxylic acids and derivatives; Carboxylic acid esters; 1-monoacylglycerols; Secondary alcohols; Carbonyl compounds; Polyols; 1,2-diols; Monoradylglycerols; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 353.269 846 14.105 731135604674301778 731118027658927670 11322 +1 C17H34N6O4 [M + H]+ C17H35N6O4+ Amino acids and Peptides 0.406 Histidine alkaloids 0.351 Imidazole alkaloids 0.350 Organoheterocyclic compounds 0.920 Azoles 0.701 Azoles 0.701 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid derivatives; Carbonyl compounds; Amines; Primary amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 387.273 847 14.108 731135724690116989 731118027696676410 11323 +1 C23H41NO2 [M + H]+ C23H42NO2+ Fatty acids 0.998 Fatty amides 0.967 N-acyl ethanolamines (endocannabinoids) 0.615 Lipids and lipid-like molecules 0.929 Fatty Acyls 0.904 Fatty amides 0.862 N-acyl amines 0.907 N-acyl amines 0.907 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 364.321 847 14.112 731135617160744867 731118027747008062 11324 +1 C23H41NO2 [M + Na]+ C23H41NNaO2+ Fatty acids 0.695 Fatty amides 0.656 N-acyl amines 0.181 Lipids and lipid-like molecules 0.899 Fatty Acyls 0.930 Fatty amides 0.932 N-acyl amines 0.891 N-acyl amines 0.891 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 386.303 847 14.113 731135612328906640 731118027784756802 11325 +1 C24H35NO3 [M + H]+ C24H36NO3+ Fatty acids 0.296 Fatty amides 0.280 Piperidine alkaloids 0.094 Lipids and lipid-like molecules 0.881 Fatty Acyls 0.905 Fatty amides 0.852 N-acyl amines 0.801 N-acyl amines 0.801 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 386.270 847 14.113 731135620839149525 731118027835088454 11326 +1 C26H42N2O3 [M + H]+ C26H43N2O3+ Fatty acids 0.520 Fatty amides 0.636 Piperidine alkaloids 0.125 Lipids and lipid-like molecules 0.964 Fatty Acyls 0.970 Fatty amides 0.968 N-acyl amines 0.942 N-acyl amines 0.942 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 431.328 847 14.113 731135818755773472 731118027881225802 11327 +1 C18H35NO2 [M + H]+ C18H36NO2+ Fatty acids 1.000 Fatty amides 0.999 N-acyl ethanolamines (endocannabinoids) 0.999 Lipids and lipid-like molecules 0.821 Fatty Acyls 0.879 Fatty amides 0.818 N-acyl amines 0.761 N-acyl amines 0.761 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acylethanolamines; Secondary carboxylic acid amides; Carbonyl compounds; 1,2-aminoalcohols; Amines; Alkanolamines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 298.275 847 14.114 731135604569444176 731118027927363150 11328 +1 C25H31NO3 [M + H]+ C25H32NO3+ Alkaloids 0.999 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 394.238 847 14.116 731135600429666093 731118027973500498 11329 +1 C18H29NO [M + H]+ C18H30NO+ Fatty acids 0.922 Fatty amides 0.909 N-acyl amines 0.734 Lipids and lipid-like molecules 0.663 Fatty Acyls 0.561 Fatty amides 0.564 N-acyl amines 0.551 N-acyl amines 0.551 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 276.233 847 14.119 731135820274111542 731118028019637846 11330 +1 C24H33NO3 [M + H]+ C24H34NO3+ Alkaloids 0.815 Lysine alkaloids 0.916 Piperidine alkaloids 0.971 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 384.254 847 14.119 731135856298988816 731118028065775194 11331 +2 C25H31NO3 [M + Na]+ C25H31NNaO3+ Alkaloids 0.604 Tryptophan alkaloids 0.297 Open-chain polyketides 0.151 Benzenoids 0.907 Benzenoids 0.907 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 416.220 847 14.120 731135606884699998 731118028145466974 11332 +1 C21H37NO2S [M + Na]+ C21H37NNaO2S+ Fatty acids 0.668 Fatty amides 0.618 Open-chain polyketides 0.431 Lipids and lipid-like molecules 0.597 Lipids and lipid-like molecules 0.597 Organic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Sulfoxides; Carbonyl compounds; Sulfinyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 390.244 847 14.125 731135607706783603 731118028183215714 11334 +1 C21H37NO2S [M + H]+ C21H38NO2S+ Fatty acids 0.978 Fatty amides 0.720 Primary amides 0.238 Lipids and lipid-like molecules 0.500 Lipids and lipid-like molecules 0.500 Organic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Sulfoxides; Carbonyl compounds; Sulfinyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 368.262 848 14.125 731135615336222616 731118028229353062 11335 +1 C23H47FO2 [M + K]+ C23H47FKO2+ Fatty acids 0.997 Fatty acyls 0.912 Fatty alcohols 0.912 Lipids and lipid-like molecules 0.835 Fatty Acyls 0.735 Fatty Acyls 0.735 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organohalogen compounds; Organooxygen compounds; Alkyl fluorides; Organofluorides; Alkyl halides; Fatty Acyls; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 413.320 848 14.127 731135619782184898 731118028271296106 11336 +1 C36H55NO2 [M + H]+ C36H56NO2+ Alkaloids 0.853 Tyrosine alkaloids 0.353 Isoquinoline alkaloids 0.351 Benzenoids 0.985 Phenols 0.601 1-hydroxy-2-unsubstituted benzenoids 0.547 1-hydroxy-2-unsubstituted benzenoids 0.547 Organic compounds; Organoheterocyclic compounds; Phenols; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 534.431 848 14.128 731135619140456372 731118028313239150 11337 +1 C17H25NO [M + H]+ C17H26NO+ Alkaloids 0.979 Lysine alkaloids 0.972 Piperidine alkaloids 0.863 Benzenoids 0.949 Phenols 0.904 1-hydroxy-2-unsubstituted benzenoids 0.909 1-hydroxy-2-unsubstituted benzenoids 0.909 Organic compounds; Organoheterocyclic compounds; Phenols; Piperidines; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 260.201 848 14.129 731135609090903934 731118028355182194 11338 +1 C27H37NO5 [M + H]+ C27H38NO5+ Alkaloids 0.901 Pseudoalkaloids (transamidation) 0.417 Piperidine alkaloids 0.277 Organoheterocyclic compounds 0.986 Piperidines 0.905 N-acylpiperidines 0.861 N-acylpiperidines 0.861 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Piperidines; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 456.275 848 14.131 731135621610901478 731118028397125238 11339 +1 C36H75N3O2 [M + H]+ C36H76N3O2+ Fatty acids 0.999 Fatty amides 0.993 N-acyl amines 0.818 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.996 Amino acids, peptides, and analogues 0.512 Amino acids and derivatives 0.508 Amino acids and derivatives 0.508 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 582.594 848 14.131 731135621808033778 731118028443262586 11340 +1 C21H31NO [M + H]+ C21H32NO+ Fatty acids 0.602 Fatty amides 0.659 N-acyl amines 0.602 Lipids and lipid-like molecules 0.683 Fatty Acyls 0.537 Fatty amides 0.589 N-acyl amines 0.594 N-acyl amines 0.594 Organic compounds; Lipids and lipid-like molecules; Styrenes; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 314.248 848 14.132 731135622781112308 731118028485205630 11341 +1 C45H65NO8 [M + Na]+ C45H65NNaO8+ Polyketides 0.493 Macrolides 0.804 Open-chain polyketides 0.539 Lipids and lipid-like molecules 0.687 Prenol lipids 0.506 Prenol lipids 0.506 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 770.461 848 14.136 731135617525649321 731118028531342978 11342 +1 C26H41NO3 [M + H]+ C26H42NO3+ Fatty acids 0.883 Fatty amides 0.953 N-acyl amines 0.891 Lipids and lipid-like molecules 0.856 Fatty Acyls 0.866 Fatty amides 0.892 N-acyl amines 0.887 N-acyl amines 0.887 Organic compounds; Lipids and lipid-like molecules; Phenols; Catechols; Catecholamines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Benzenediols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; N-acyldopamines; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 416.316 848 14.137 731135621589929952 731118028573286022 11343 +1 C39H50N2O7 [M + H]+ C39H51N2O7+ Amino acids and Peptides 0.585 Cyclic polyketides 0.093 Isoquinoline alkaloids 0.032 Benzenoids 0.959 Phenol ethers 0.654 Anisoles 0.540 Anisoles 0.540 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 659.370 848 14.141 731135796723094369 731118028611034762 11344 +1 C22H37NO2 [M + H]+ C22H38NO2+ Fatty acids 0.994 Fatty amides 0.892 N-acyl amines 0.537 Lipids and lipid-like molecules 0.902 Fatty Acyls 0.883 Fatty amides 0.879 N-acyl amines 0.881 N-acyl amines 0.881 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 348.290 848 14.141 731135625889091599 731118028728475282 11346 +1 C24H41NO [M + H]+ C24H42NO+ Fatty acids 1.000 Fatty amides 1.000 N-acyl amines 0.999 Lipids and lipid-like molecules 0.987 Fatty Acyls 0.986 Fatty amides 0.980 N-acyl amines 0.985 N-acyl amines 0.985 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 360.326 849 14.143 731135620356804557 731118028770418326 11348 +1 C26H35NO4 [M + H]+ C26H36NO4+ Alkaloids 0.756 Lysine alkaloids 0.467 Piperidine alkaloids 0.667 Organoheterocyclic compounds 0.981 Piperidines 0.816 N-acylpiperidines 0.604 N-acylpiperidines 0.604 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 426.265 849 14.144 731135626488877093 731118028808167066 11349 +1 C26H35NO4 [M + Na]+ C26H35NNaO4+ Alkaloids 0.493 Pseudoalkaloids (transamidation) 0.198 Isoquinoline alkaloids 0.284 Benzenoids 0.887 Phenol ethers 0.613 Anisoles 0.539 Anisoles 0.539 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Anisoles; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 448.246 849 14.146 731135623422840831 731118028879470238 11350 +1 C26H39NO4 [M + H]+ C26H40NO4+ Alkaloids 0.265 Lysine alkaloids 0.388 Piperidine alkaloids 0.614 Lipids and lipid-like molecules 0.518 Fatty Acyls 0.490 Fatty amides 0.548 N-acyl amines 0.635 N-acyl amines 0.635 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 430.296 849 14.150 731135665969860776 731118028921413282 11352 +1 C33H65N5O7 [M + H]+ C33H66N5O7+ Amino acids and Peptides 0.975 Oligopeptides 0.959 Cyclic peptides 0.709 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.997 Amino acids, peptides, and analogues 0.937 Peptides 0.766 Oligopeptides 0.552 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Oligopeptides; Chemical entities 644.495 849 14.154 731135624827932679 731118028959162022 11353 +1 C27H39NO4S [M + H]+ C27H40NO4S+ Fatty acids 0.522 Fatty amides 0.520 Piperidine alkaloids 0.210 Lipids and lipid-like molecules 0.833 Fatty Acyls 0.815 Fatty amides 0.816 N-acyl amines 0.754 N-acyl amines 0.754 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Sulfenyl compounds; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 474.268 849 14.158 731135646772531334 731118029001105066 11354 +3 C23H34N2O3 [M + H]+ C23H35N2O3+ Alkaloids 0.740 Ornithine alkaloids 0.056 Isoquinoline alkaloids 0.022 Organic acids and derivatives 0.785 Carboxylic acids and derivatives 0.757 Amino acids, peptides, and analogues 0.595 Amino acids and derivatives 0.593 Amino acids and derivatives 0.593 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 387.263 850 14.163 731135634244145222 731118029038853806 11355 +1 C48H66N2O6 [M + H]+ C48H67N2O6+ Alkaloids 0.228 Linear polyketides 0.240 Steroidal alkaloids 0.158 Lipids and lipid-like molecules 0.621 Fatty Acyls 0.327 Fatty amides 0.427 N-acyl amines 0.531 N-acyl amines 0.531 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Dialkyl ethers; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 767.500 850 14.163 731135636286771279 731118029080796850 11356 +2 C23H38O4 [M + K]+ C23H38KO4+ Fatty acids 0.953 Fatty acyls 0.685 Fatty alcohols 0.791 Lipids and lipid-like molecules 0.987 Fatty Acyls 0.971 Fatty alcohols 0.666 Long-chain fatty alcohols 0.515 Long-chain fatty alcohols 0.515 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Fatty alcohols; Secondary alcohols; Fatty alcohol esters; Carbonyl compounds; Long-chain fatty alcohols; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 417.240 850 14.164 731135670449377461 731118029168877242 11358 +1 C32H46N2O2 [M + H]+ C32H47N2O2+ Amino acids and Peptides 0.312 Macrolides 0.292 Macrocyclic tetramic acids 0.525 Lipids and lipid-like molecules 0.850 Lipids and lipid-like molecules 0.850 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 491.364 850 14.164 731135640317497434 731118029215014590 11359 +1 C38H55N3O4 [M + H]+ C38H56N3O4+ Alkaloids 0.870 Pseudoalkaloids (transamidation) 0.720 Steroidal alkaloids 0.814 Lipids and lipid-like molecules 0.810 Steroids and steroid derivatives 0.850 Steroids and steroid derivatives 0.850 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Steroids and steroid derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 618.428 850 14.165 731135653605052572 731118029265346242 11360 +1 C38H46N2O6 [M + H]+ C38H47N2O6+ Alkaloids 0.990 Lysine alkaloids 0.989 Piperidine alkaloids 0.998 Organoheterocyclic compounds 1.000 Benzodioxoles 0.996 Benzodioxoles 0.996 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 627.344 850 14.166 731135717220061507 731118029307289286 11361 +1 C26H40N2O3 [M + H]+ C26H41N2O3+ Alkaloids 0.329 Linear polyketides 0.090 Open-chain polyketides 0.053 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.695 Alkyl aryl ethers 0.506 Alkyl aryl ethers 0.506 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 429.312 851 14.175 731135693887148267 731118029349232330 11362 +1 C32H46N2O2 [M + Na]+ C32H46N2NaO2+ Alkaloids 0.703 Pseudoalkaloids (transamidation) 0.263 Open-chain polyketides 0.103 Organic nitrogen compounds 1.000 Organonitrogen compounds 1.000 Amines 0.772 Aralkylamines 0.506 Aralkylamines 0.506 Organic compounds; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Benzenoids; Amines; Aralkylamines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 513.346 851 14.175 731135641202495590 731118029386981070 11363 +1 C36H44N2O4 [M + H]+ C36H45N2O4+ Alkaloids 0.930 Ornithine alkaloids 0.223 Isoquinoline alkaloids 0.181 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.905 Alkyl aryl ethers 0.707 Alkyl aryl ethers 0.707 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 569.338 851 14.175 731135686219960511 731118029424729810 11364 +1 C23H28FN3O5 [M + K]+ C23H28FKN3O5+ Alkaloids 0.479 Anthranilic acid alkaloids 0.271 Acridone alkaloids 0.048 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.996 Amino acids, peptides, and analogues 0.986 Amino acids and derivatives 0.986 Amino acids 0.981 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Aminoquinolines and derivatives; Quinolones and derivatives; Pyridines and derivatives; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Aryl fluorides; Monocarboxylic acids and derivatives; Fluoroquinolones; Carboxylic acids; Quinolines and derivatives; Pyridinecarboxylic acids and derivatives; Organofluorides; Hydroquinolines; Hydroquinolones; Dialkylamines; Pyridinecarboxylic acids; Benzenoids; Amines; Secondary amines; Tertiary amines; Tertiary alkylarylamines; Quinoline carboxylic acids; Aryl halides; Vinylogous amides; Dialkylarylamines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Amino acids; Haloquinolines; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 484.163 851 14.175 731135760605942360 731118029462478550 11365 +1 C26H38N2O3 [M + H]+ C26H39N2O3+ Alkaloids 0.357 Linear polyketides 0.135 Piperidine alkaloids 0.146 Organoheterocyclic compounds 0.986 Benzodioxoles 0.938 Benzodioxoles 0.938 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 427.296 851 14.175 731135731119985045 731118029504421594 11366 +1 C21H37NO2 [M + H]+ C21H38NO2+ Fatty acids 0.991 Fatty amides 0.866 N-acyl amines 0.358 Lipids and lipid-like molecules 0.911 Fatty Acyls 0.875 Fatty amides 0.869 N-acyl amines 0.858 N-acyl amines 0.858 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 336.290 851 14.177 731135688975618250 731118029596696286 11367 +1 C45H76O10 [M + Na]+ C45H76NaO10+ Fatty acids 1.000 Glycerolipids 1.000 Glycosyldiacylglycerols 1.000 Lipids and lipid-like molecules 0.999 Glycerolipids 1.000 Glycosylglycerols 1.000 Glycosyldiradylglycerols 1.000 Glycosyldiacylglycerols 0.999 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Glycerolipids; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Lineolic acids and derivatives; Glycosylglycerols; Carboxylic acid derivatives; Carboxylic acid esters; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Glycosyldiacylglycerols; Glycosyldiradylglycerols; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 799.534 851 14.178 731135652548087954 731118029747691238 11369 +1 C26H37N3O3 [M + H]+ C26H38N3O3+ Alkaloids 0.895 Ornithine alkaloids 0.129 Steroidal alkaloids 0.068 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.867 Alkyl aryl ethers 0.504 Alkyl aryl ethers 0.504 Organic compounds; Organoheterocyclic compounds; Oxazinanes; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Morpholines; Carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 440.291 851 14.178 731135692561748181 731118029839965934 11371 +2 C17H31N7OS [M + K]+ C17H31KN7OS+ Alkaloids 0.602 Oligopeptides 0.171 Cyclamides 0.400 Organoheterocyclic compounds 0.999 Azoles 0.894 Thiazoles 0.697 Thiazoles 0.697 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Thiazoles; Organonitrogen compounds; Organooxygen compounds; Azoles; Thioethers; Trialkylamines; Amines; Tertiary amines; Sulfenyl compounds; Dialkylthioethers; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 420.194 851 14.178 731135694843449594 731118029877714674 11372 +1 C34H53N3O2 [M + H]+ C34H54N3O2+ Alkaloids 0.141 Macrolides 0.064 Macrocyclic tetramic acids 0.197 Lipids and lipid-like molecules 0.931 Steroids and steroid derivatives 0.870 Androstane steroids 0.504 Androgens and derivatives 0.548 Androgens and derivatives 0.548 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Androgens and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Azasteroids and derivatives; Amines; 3-oxosteroids; Androstane steroids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 536.422 851 14.178 731135796903449452 731118029915463414 11373 +1 C35H46O8 [M + H]+ C35H47O8+ Polyketides 0.566 Linear polyketides 0.233 Open-chain polyketides 0.235 Lipids and lipid-like molecules 0.676 Prenol lipids 0.572 Prenol lipids 0.572 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 595.327 851 14.179 731135716913877304 731118029957406458 11374 +1 C37H53NO8 [M + H]+ C37H54NO8+ Polyketides 0.440 Macrolides 0.840 Open-chain polyketides 0.331 Benzenoids 0.639 Benzene and substituted derivatives 0.657 Benzoyl derivatives 0.505 Benzoyl derivatives 0.505 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 640.385 851 14.179 731135742528492024 731118030041292546 11376 +1 C35H49NO8 [M + H]+ C35H50NO8+ Polyketides 0.668 Linear polyketides 0.537 Open-chain polyketides 0.727 Organic oxygen compounds 0.999 Organooxygen compounds 0.999 Ethers 0.802 Alkyl aryl ethers 0.542 Alkyl aryl ethers 0.542 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 612.354 851 14.179 731135860396824047 731118029999349502 11375 +1 C40H56O4 [M + H]+ C40H57O4+ Terpenoids 1.000 Carotenoids (C40) 0.995 Carotenoids (C40, β-β) 0.608 Lipids and lipid-like molecules 0.992 Prenol lipids 0.997 Tetraterpenoids 0.897 Carotenoids 0.866 Xanthophylls 0.869 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 601.423 851 14.179 731135760538833487 731118030125178634 11378 +1 C17H31NO [M + H]+ C17H32NO+ Fatty acids 1.000 Fatty amides 1.000 N-acyl amines 0.996 Lipids and lipid-like molecules 0.989 Fatty Acyls 0.990 Fatty amides 0.982 N-acyl amines 0.982 N-acyl amines 0.982 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 266.248 851 14.182 731135718407049570 731118030209064722 11380 +1 C38H53N3O3 [M + H]+ C38H54N3O3+ Alkaloids 0.779 Pseudoalkaloids (transamidation) 0.757 Steroidal alkaloids 0.581 Lipids and lipid-like molecules 0.562 Lipids and lipid-like molecules 0.562 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 600.418 851 14.182 731135709301215521 731118030456528666 11382 +1 C47H66N2O6 [M + H]+ C47H67N2O6+ Alkaloids 0.240 Linear polyketides 0.171 Piperidine alkaloids 0.291 Lipids and lipid-like molecules 0.642 Fatty Acyls 0.563 Fatty amides 0.659 N-acyl amines 0.718 N-acyl amines 0.718 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 755.500 851 14.183 731135719006835047 731118030506860318 11384 +1 C43H81NO10 [M + Na]+ C43H81NNaO10+ Fatty acids 1.000 Glycerolipids 0.963 Glycerophosphoserines 0.260 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.983 Amino acids and derivatives 0.983 Alpha amino acids 0.984 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Glycerolipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Amino acids and derivatives; Monoalkylamines; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Tricarboxylic acids and derivatives; Alpha amino acids; Amines; Primary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 794.578 851 14.183 731135856366097690 731118030712381218 11385 +1 C24H31NO3 [M + H]+ C24H32NO3+ Alkaloids 0.866 Lysine alkaloids 0.971 Piperidine alkaloids 0.993 Organoheterocyclic compounds 1.000 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 382.238 851 14.183 731135856902968675 731118030796267302 11386 +1 C27H46N2O2 [M + H]+ C27H47N2O2+ Alkaloids 0.912 Lysine alkaloids 0.696 Piperidine alkaloids 0.649 Organoheterocyclic compounds 0.986 Piperidines 0.867 N-acylpiperidines 0.913 N-acylpiperidines 0.913 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 431.364 851 14.185 731135721720549746 731118030917902126 11388 +1 C25H33NO3 [M + H]+ C25H34NO3+ Alkaloids 0.994 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 396.254 851 14.187 731135857213347193 731118031001788214 11391 +1 C23H37NO2 [M + H]+ C23H38NO2+ Fatty acids 0.952 Fatty amides 0.791 N-acyl ethanolamines (endocannabinoids) 0.221 Lipids and lipid-like molecules 0.789 Fatty Acyls 0.672 Fatty amides 0.683 N-acyl amines 0.561 N-acyl amines 0.561 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 360.290 851 14.191 731135713315164460 731118031094062910 11393 +1 C42H48N2O8 [M + H]+ C42H49N2O8+ Alkaloids 0.592 Tyrosine alkaloids 0.205 Isoquinoline alkaloids 0.127 Organic acids and derivatives 0.996 Carboxylic acids and derivatives 0.989 Amino acids, peptides, and analogues 0.638 Amino acids and derivatives 0.636 Alpha amino acids and derivatives 0.561 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Phenols; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 709.349 851 14.191 731135730813800841 731118031136005954 11394 +1 C24H34O3 [M + H]+ C24H35O3+ Terpenoids 0.870 Sesquiterpenoids 0.228 Irregular monoterpenoids 0.035 Benzenoids 0.685 Benzene and substituted derivatives 0.567 Benzene and substituted derivatives 0.567 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 371.259 851 14.191 731135757602820661 731118031190531910 11395 +1 C23H33NO3 [M + H]+ C23H34NO3+ Alkaloids 0.998 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 372.254 852 14.192 731135695686504708 731118031232474954 11396 +1 C39H52O7 [M + H]+ C39H53O7+ Terpenoids 0.782 Triterpenoids 0.793 Triketide meroterpenoids 0.061 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.649 Alkyl aryl ethers 0.514 Alkyl aryl ethers 0.514 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Ethers; Prenol lipids; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 633.379 852 14.192 731135734504788418 731118031287000910 11397 +1 C24H33NO3 [M + H]+ C24H34NO3+ Alkaloids 0.653 Lysine alkaloids 0.862 Piperidine alkaloids 0.922 Organoheterocyclic compounds 1.000 Benzodioxoles 0.993 Benzodioxoles 0.993 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 384.254 852 14.193 731135867048990285 731118031375081302 11399 +1 C20H34N4O2 [M + Na]+ C20H34N4NaO2+ Alkaloids 0.514 Ornithine alkaloids 0.200 Imidazole alkaloids 0.039 Organic acids and derivatives 0.794 Carboxylic acids and derivatives 0.748 Amino acids, peptides, and analogues 0.611 Amino acids and derivatives 0.612 Amino acids and derivatives 0.612 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 385.257 852 14.195 731135768998744753 731118031496716130 11402 +1 C23H33NO3 [M + Na]+ C23H33NNaO3+ Alkaloids 0.835 Lysine alkaloids 0.937 Piperidine alkaloids 0.984 Lipids and lipid-like molecules 0.665 Fatty Acyls 0.649 Fatty amides 0.535 N-acyl amines 0.568 N-acyl amines 0.568 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 394.236 852 14.195 731135870505096864 731118031454773086 11401 +1 C35H44N2O4 [M + H]+ C35H45N2O4+ Alkaloids 0.810 Lysine alkaloids 0.173 Piperidine alkaloids 0.473 Organic acids and derivatives 0.938 Carboxylic acids and derivatives 0.927 Amino acids, peptides, and analogues 0.570 Amino acids and derivatives 0.570 Amino acids and derivatives 0.570 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; 1-benzopyrans; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 557.338 852 14.195 731135769422369469 731118031538659174 11403 +1 C26H35NO3 [M + H]+ C26H36NO3+ Alkaloids 0.152 Fatty amides 0.301 Piperidine alkaloids 0.556 Lipids and lipid-like molecules 0.836 Fatty Acyls 0.822 Fatty amides 0.786 N-acyl amines 0.800 N-acyl amines 0.800 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 410.270 852 14.196 731135793443148621 731118031614156654 11405 +1 C26H27NO4 [M + H]+ C26H28NO4+ Alkaloids 0.978 Lysine alkaloids 0.885 Piperidine alkaloids 0.749 Organoheterocyclic compounds 0.998 Benzodioxoles 0.992 Benzodioxoles 0.992 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 418.202 852 14.200 731135791664763703 731118031689654134 11407 +1 C26H35NO5 [M + H]+ C26H36NO5+ Terpenoids 0.482 Cyclic polyketides 0.397 Piperidine alkaloids 0.071 Benzenoids 0.872 Phenol ethers 0.694 Phenol ethers 0.694 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 442.259 852 14.206 731135733284245932 731118031865814906 11408 +1 C41H62N2O4 [M + H]+ C41H63N2O4+ Amino acids and Peptides 0.300 Linear polyketides 0.789 Open-chain polyketides 0.575 Lipids and lipid-like molecules 0.670 Fatty Acyls 0.479 Fatty amides 0.499 N-acyl amines 0.546 N-acyl amines 0.546 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 647.479 853 14.209 731135793334096706 731118031903563646 11409 +1 C45H69NO9 [M + Na]+ C45H69NNaO9+ Polyketides 0.529 Macrolides 0.873 Open-chain polyketides 0.500 Lipids and lipid-like molecules 0.590 Lipids and lipid-like molecules 0.590 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Dialkyl ethers; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 790.484 853 14.210 731135734534148560 731118032222330758 11411 +1 C39H66O5 [M + H]+ C39H67O5+ Fatty acids 1.000 Glycerolipids 0.999 Diacylglycerols 0.999 Lipids and lipid-like molecules 0.997 Fatty Acyls 0.986 Lineolic acids and derivatives 0.779 Lineolic acids and derivatives 0.779 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Glycerolipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Lineolic acids and derivatives; Carboxylic acid derivatives; Diacylglycerols; Carboxylic acid esters; 1,2-diacylglycerols; Carbonyl compounds; Diradylglycerols; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 615.499 853 14.210 731135940768077979 731118032142638978 11410 +1 C26H35NO4 [M + H]+ C26H36NO4+ Alkaloids 0.933 Lysine alkaloids 0.973 Piperidine alkaloids 0.996 Organoheterocyclic compounds 1.000 Benzodioxoles 0.922 Benzodioxoles 0.922 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 426.264 853 14.215 731135738309022169 731118032264273802 11412 +1 C26H35NO4 [M + Na]+ C26H35NNaO4+ Alkaloids 0.768 Tyrosine alkaloids 0.696 Isoquinoline alkaloids 0.782 Benzenoids 0.938 Phenol ethers 0.749 Anisoles 0.695 Anisoles 0.695 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 448.246 853 14.215 731135739433095651 731118032302022542 11413 +2 C39H79N7O8 [M + Na]+ C39H79N7NaO8+ Amino acids and Peptides 0.641 Oligopeptides 0.896 Lipopeptides 0.730 Organic acids and derivatives 0.993 Carboxylic acids and derivatives 0.975 Amino acids, peptides, and analogues 0.849 Amino acids and derivatives 0.828 Alpha amino acids and derivatives 0.812 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 796.585 853 14.216 731135798597948290 731118032343965586 11414 +1 C23H39NO2 [M + H]+ C23H40NO2+ Fatty acids 0.802 Fatty amides 0.623 N-acyl ethanolamines (endocannabinoids) 0.214 Lipids and lipid-like molecules 0.827 Fatty Acyls 0.713 Fatty amides 0.748 N-acyl amines 0.754 N-acyl amines 0.754 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 362.306 853 14.217 731135794697245528 731118032385908630 11415 +1 C16H33NO [M + H]+ C16H34NO+ Fatty acids 0.999 Fatty amides 0.999 Primary amides 0.991 Lipids and lipid-like molecules 0.931 Fatty Acyls 0.940 Fatty amides 0.949 N-acyl amines 0.761 N-acyl amines 0.761 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 256.264 853 14.219 731135857175598445 731118032423657370 11416 +1 C21H36N2O2 [M + H]+ C21H37N2O2+ Fatty acids 0.794 Fatty amides 0.533 N-acyl amines 0.094 Lipids and lipid-like molecules 0.919 Fatty Acyls 0.787 Fatty amides 0.736 N-acyl amines 0.671 N-acyl amines 0.671 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 349.285 853 14.220 731135745732940304 731118032465600414 11417 +1 C25H35NO3 [M + H]+ C25H36NO3+ Alkaloids 0.565 Lysine alkaloids 0.344 Piperidine alkaloids 0.744 Lipids and lipid-like molecules 0.809 Fatty Acyls 0.838 Fatty amides 0.835 N-acyl amines 0.777 N-acyl amines 0.777 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 398.270 853 14.220 731135807095608239 731118032503349154 11418 +1 C36H44O11 [M + H]+ C36H45O11+ Terpenoids 0.930 Triterpenoids 0.945 Limonoids 0.975 Lipids and lipid-like molecules 0.837 Prenol lipids 0.679 Triterpenoids 0.770 Limonoids 0.886 Limonoids 0.886 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Naphthalenes; Lactones; Furans; Pyrans; Ketones; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Dialkyl ethers; Carboxylic acid esters; Delta valerolactones; Triterpenoids; Naphthopyrans; Carbonyl compounds; Oxanes; Limonoids; Benzenoids; Methyl esters; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 653.298 853 14.220 731135766578631320 731118032541097894 11419 +1 C34H40O10 [M + H]+ C34H41O10+ Terpenoids 0.816 Triterpenoids 0.821 Limonoids 0.810 Lipids and lipid-like molecules 0.792 Prenol lipids 0.555 Triterpenoids 0.533 Limonoids 0.705 Limonoids 0.705 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Naphthalenes; Lactones; Furans; Pyrans; Ketones; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Dialkyl ethers; Carboxylic acid esters; Delta valerolactones; Triterpenoids; Naphthopyrans; Carbonyl compounds; Oxanes; Limonoids; Benzenoids; Methyl esters; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 609.271 853 14.223 731135752120865307 731118032591429546 11420 +1 C26H33NO3 [M + H]+ C26H34NO3+ Alkaloids 0.285 Lysine alkaloids 0.254 Piperidine alkaloids 0.527 Organoheterocyclic compounds 0.996 Piperidines 0.340 N-acylpiperidines 0.668 N-acylpiperidines 0.668 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 408.254 853 14.225 731135773029470959 731118032734035894 11423 +1 C14H30FNO2 [M + Na]+ C14H30FNNaO2+ Alkaloids 0.521 Ornithine alkaloids 0.129 Tropane alkaloids 0.259 Benzenoids 0.975 Benzene and substituted derivatives 0.952 Halobenzenes 0.895 Fluorobenzenes 0.900 Fluorobenzenes 0.900 Organic compounds; Halobenzenes; Ethers; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl fluorides; Fluorobenzenes; Organofluorides; Acetals; Benzene and substituted derivatives; Benzenoids; Amines; Aryl halides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 286.215 854 14.225 731135752812925478 731118032775978938 11424 +1 C25H37NO4 [M + Na]+ C25H37NNaO4+ Alkaloids 0.777 Tyrosine alkaloids 0.782 Isoquinoline alkaloids 0.631 Benzenoids 0.898 Phenol ethers 0.641 Anisoles 0.574 Anisoles 0.574 Organic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Secondary alcohols; Phenol ethers; Benzenoids; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 438.262 854 14.226 731135762019422826 731118032813727678 11425 +1 C25H37NO4 [M + H]+ C25H38NO4+ Alkaloids 0.882 Lysine alkaloids 0.779 Piperidine alkaloids 0.950 Organoheterocyclic compounds 0.985 Piperidines 0.968 N-acylpiperidines 0.935 N-acylpiperidines 0.935 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 416.280 854 14.226 731135762581459576 731118032851476418 11426 +1 C36H55NO2 [M + H]+ C36H56NO2+ Alkaloids 0.545 Pseudoalkaloids (transamidation) 0.479 Steroidal alkaloids 0.272 Benzenoids 0.919 Benzenoids 0.919 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Organonitrogen compounds; Organooxygen compounds; Benzenoids; Amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 534.431 854 14.227 731135798279181176 731118032889225158 11427 +1 C40H62N2O4 [M + Na]+ C40H62N2NaO4+ Fatty acids 0.550 Linear polyketides 0.345 Open-chain polyketides 0.300 Lipids and lipid-like molecules 0.688 Lipids and lipid-like molecules 0.688 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 657.461 854 14.227 731135753848918571 731118032981499854 11429 +2 C40H75NO10 [M + K]+ C40H75KNO10+ Polyketides 0.299 Linear polyketides 0.684 Open-chain polyketides 0.359 Organoheterocyclic compounds 0.966 Benzodioxoles 0.552 Benzodioxoles 0.552 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary alcohols; Carbonyl compounds; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 768.502 854 14.227 731135759305708098 731118033019248594 11430 +1 C17H29NO [M + H]+ C17H30NO+ Fatty acids 0.991 Fatty amides 0.983 N-acyl amines 0.970 Lipids and lipid-like molecules 0.852 Fatty Acyls 0.831 Fatty amides 0.773 N-acyl amines 0.803 N-acyl amines 0.803 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 264.232 854 14.227 731135761302196837 731118033073774550 11431 +1 C26H33NO3 [M + Na]+ C26H33NNaO3+ Shikimates and Phenylpropanoids 0.392 Coumarins 0.406 Simple coumarins 0.484 Lipids and lipid-like molecules 0.666 Prenol lipids 0.710 Monoterpenoids 0.483 Aromatic monoterpenoids 0.520 Aromatic monoterpenoids 0.520 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Aromatic monoterpenoids; Benzopyrans; Alkyl aryl ethers; Ethers; Prenol lipids; Phenylpropanoids and polyketides; Organonitrogen compounds; Organooxygen compounds; Pyranones and derivatives; Trialkylamines; Benzenoids; Amines; Tertiary amines; 1-benzopyrans; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 430.236 854 14.229 731135762367550064 731118033115717594 11432 +1 C41H46N2O7 [M + H]+ C41H47N2O7+ Alkaloids 0.869 Tyrosine alkaloids 0.529 Piperidine alkaloids 0.742 Organoheterocyclic compounds 0.994 Benzodioxoles 0.822 Benzodioxoles 0.822 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 679.338 854 14.230 731135812355265499 731118033153466334 11433 +1 C40H62N2O4 [M + H]+ C40H63N2O4+ Alkaloids 0.335 Linear polyketides 0.413 Open-chain polyketides 0.456 Organoheterocyclic compounds 0.844 Piperidines 0.658 N-acylpiperidines 0.522 N-acylpiperidines 0.522 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 635.479 854 14.232 731135812980216818 731118033199603682 11434 +1 C23H32N2O5 [M + H]+ C23H33N2O5+ Amino acids and Peptides 0.813 Linear polyketides 0.149 Open-chain polyketides 0.088 Lipids and lipid-like molecules 0.819 Fatty Acyls 0.687 Fatty amides 0.549 N-acyl amines 0.568 N-acyl amines 0.568 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 417.240 854 14.238 731135859792844227 731118033283489770 11436 +1 C25H40N2O3 [M + H]+ C25H41N2O3+ Alkaloids 0.894 Lysine alkaloids 0.959 Piperidine alkaloids 0.979 Lipids and lipid-like molecules 0.585 Fatty Acyls 0.476 Fatty amides 0.504 N-acyl amines 0.607 N-acyl amines 0.607 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 417.312 854 14.238 731135766431830669 731118033325432814 11437 +1 C37H55NO2 [M + H]+ C37H56NO2+ Alkaloids 0.555 Meroterpenoids 0.224 Isoquinoline alkaloids 0.332 Benzenoids 0.816 Benzenoids 0.816 Organic compounds; Prenol lipids; Organonitrogen compounds; Organooxygen compounds; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 546.431 854 14.241 731135857452422565 731118033363181554 11438 +1 C37H44N2O6 [M + H]+ C37H45N2O6+ Alkaloids 0.473 Coumarins 0.150 Piperidine alkaloids 0.346 Organoheterocyclic compounds 0.976 Benzopyrans 0.655 1-benzopyrans 0.696 1-benzopyrans 0.696 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 613.328 855 14.245 731135839366583497 731118033438679034 11440 +1 C22H34N2O3 [M + H]+ C22H35N2O3+ Alkaloids 0.985 Lysine alkaloids 0.989 Piperidine alkaloids 0.992 Organic acids and derivatives 0.990 Carboxylic acids and derivatives 0.985 Amino acids, peptides, and analogues 0.617 Amino acids and derivatives 0.613 Amino acids and derivatives 0.613 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 375.263 855 14.248 731135768319267493 731118033476427774 11441 +1 C28H46N2O2 [M + H]+ C28H47N2O2+ Alkaloids 0.919 Lysine alkaloids 0.840 Piperidine alkaloids 0.704 Organoheterocyclic compounds 0.985 Piperidines 0.961 N-acylpiperidines 0.895 N-acylpiperidines 0.895 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 443.364 855 14.248 731135769988600520 731118033568702470 11443 +1 C23H33NO3 [M + H]+ C23H34NO3+ Alkaloids 0.999 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 372.254 855 14.249 731135773742502647 731118033623228426 11444 +1 C23H33NO3 [M + Na]+ C23H33NNaO3+ Fatty acids 0.301 Fatty amides 0.169 Open-chain polyketides 0.126 Benzenoids 0.888 Benzene and substituted derivatives 0.688 Benzene and substituted derivatives 0.688 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 394.236 855 14.250 731135774250013442 731118033665171470 11445 +1 C20H31NO [M + H]+ C20H32NO+ Fatty acids 0.997 Fatty amides 0.992 N-acyl amines 0.984 Lipids and lipid-like molecules 0.945 Fatty Acyls 0.915 Fatty amides 0.910 N-acyl amines 0.903 N-acyl amines 0.903 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 302.248 855 14.256 731135814481777671 731118033786806298 11448 +1 C40H44N2O6 [M + H]+ C40H45N2O6+ Alkaloids 0.951 Lysine alkaloids 0.900 Piperidine alkaloids 0.983 Organoheterocyclic compounds 1.000 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 649.328 855 14.258 731136211246163173 731118033828749342 11449 +1 C11H12O4 [M + H]+ C11H13O4+ Shikimates and Phenylpropanoids 0.946 Phenylpropanoids (C6-C3) 0.984 Cinnamic acids and derivatives 0.962 Phenylpropanoids and polyketides 0.927 Cinnamic acids and derivatives 0.933 Hydroxycinnamic acids and derivatives 0.785 Coumaric acids and derivatives 0.892 Coumaric acids and derivatives 0.892 Organic compounds; Styrenes; Coumaric acids and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Cinnamic acids and derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Hydroxycinnamic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 209.081 856 14.259 731135816214025231 731118033866498082 11450 +1 C18H31NO [M + H]+ C18H32NO+ Fatty acids 0.999 Fatty amides 0.996 N-acyl amines 0.989 Lipids and lipid-like molecules 0.935 Fatty Acyls 0.932 Fatty amides 0.925 N-acyl amines 0.946 N-acyl amines 0.946 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 278.248 856 14.260 731135807754113985 731118033912635430 11451 +1 C39H66N2O4 [M + Na]+ C39H66N2NaO4+ Fatty acids 0.311 Linear polyketides 0.330 Open-chain polyketides 0.375 Organic acids and derivatives 0.913 Carboxylic acids and derivatives 0.865 Amino acids, peptides, and analogues 0.510 Amino acids and derivatives 0.508 Amino acids and derivatives 0.508 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Amines; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 649.494 856 14.262 731135944404539562 731118033954578474 11452 +1 C32H62NO9P [M + Na]+ C32H62NNaO9P+ Fatty acids 1.000 Glycerophospholipids 1.000 Glycerophosphoethanolamines 0.988 Lipids and lipid-like molecules 0.990 Glycerophospholipids 1.000 Glycerophosphoethanolamines 0.989 Phosphatidylethanolamines 0.958 Phosphatidylethanolamines 0.958 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Amino acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Monoalkylamines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphoethanolamines; Phosphatidylethanolamines; Carbonyl compounds; Glycerophosphoethanolamines; Amines; Primary amines; Alkyl phosphates; Dialkyl phosphates; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 658.409 856 14.262 731135812837610470 731118033992327214 11453 +1 C35H58N2O6 [M + H]+ C35H59N2O6+ Amino acids and Peptides 0.191 Linear polyketides 0.228 Open-chain polyketides 0.270 Lipids and lipid-like molecules 0.899 Steroids and steroid derivatives 0.580 Steroids and steroid derivatives 0.580 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Steroids and steroid derivatives; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 603.437 856 14.265 731135843313423591 731118034030075954 11454 +1 C15H26O [M - H2O + H]+ C15H25+ Terpenoids 0.988 Sesquiterpenoids 0.943 Farnesane sesquiterpenoids 0.156 Lipids and lipid-like molecules 0.812 Prenol lipids 0.782 Sesquiterpenoids 0.663 Sesquiterpenoids 0.663 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Tertiary alcohols; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 205.195 856 14.265 731135775780934419 731118034067824694 11455 +1 C39H48N2O7 [M + H]+ C39H49N2O7+ Alkaloids 0.613 Pseudoalkaloids (transamidation) 0.543 Cytochalasan alkaloids 0.309 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.819 Alkyl aryl ethers 0.620 Alkyl aryl ethers 0.620 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 657.354 856 14.266 731135832458564705 731118034109767738 11456 +2 C24H35NO3 [M + K]+ C24H35KNO3+ Alkaloids 0.707 Tyrosine alkaloids 0.346 Isoquinoline alkaloids 0.421 Benzenoids 0.799 Benzenoids 0.799 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 424.225 856 14.267 731135944471648456 731118034155905086 11457 +1 C30H57N7O4 [M + Na]+ C30H57N7NaO4+ Amino acids and Peptides 0.446 Linear polyketides 0.281 Open-chain polyketides 0.307 Organic acids and derivatives 0.870 Carboxylic acids and derivatives 0.804 Amino acids, peptides, and analogues 0.556 Amino acids and derivatives 0.547 Amino acids and derivatives 0.547 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 602.433 856 14.268 731135856592590169 731118034243985478 11459 +1 C20H29NO [M + H]+ C20H30NO+ Amino acids and Peptides 0.164 Phenylpropanoids (C6-C3) 0.136 Cinnamic acid amides 0.133 Organoheterocyclic compounds 0.936 Pyrrolidines 0.893 N-acylpyrrolidines 0.861 N-acylpyrrolidines 0.861 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 300.233 856 14.268 731135857330787723 731118034193653826 11458 +1 C48H70N2O6 [M + Na]+ C48H70N2NaO6+ Fatty acids 0.383 Linear polyketides 0.567 Open-chain polyketides 0.363 Benzenoids 0.771 Benzene and substituted derivatives 0.738 Benzene and substituted derivatives 0.738 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 793.512 856 14.270 731135857402090901 731118034281734218 11460 +1 C19H29NO [M + H]+ C19H30NO+ Alkaloids 0.882 Lysine alkaloids 0.934 Piperidine alkaloids 0.944 Organoheterocyclic compounds 0.953 Piperidines 0.957 N-acylpiperidines 0.945 N-acylpiperidines 0.945 Organic compounds; Organoheterocyclic compounds; Phenols; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 288.233 856 14.273 731135832496313451 731118034357231698 11462 +1 C48H70N2O6 [M + H]+ C48H71N2O6+ Alkaloids 0.274 Lysine alkaloids 0.352 Piperidine alkaloids 0.644 Lipids and lipid-like molecules 0.856 Fatty Acyls 0.826 Fatty amides 0.849 N-acyl amines 0.838 N-acyl amines 0.838 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 771.531 857 14.277 731135833242899586 731118034394980438 11463 +1 C20H24O3 [M + H]+ C20H25O3+ Terpenoids 0.726 Diterpenoids 0.265 Miscellaneous meroterpenoids 0.113 Benzenoids 0.967 Phenols 0.585 1-hydroxy-2-unsubstituted benzenoids 0.598 1-hydroxy-2-unsubstituted benzenoids 0.598 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Phenols; Ethers; Prenol lipids; Organooxygen compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 313.180 857 14.277 731135814121067516 731118034436923482 11464 +1 C23H36N2O3 [M + H]+ C23H37N2O3+ Amino acids and Peptides 0.327 Lysine alkaloids 0.169 Piperidine alkaloids 0.254 Lipids and lipid-like molecules 0.793 Fatty Acyls 0.754 Fatty amides 0.782 N-acyl amines 0.784 N-acyl amines 0.784 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 389.278 857 14.277 731135860522653194 731118034478866526 11465 +1 C24H35NO3 [M + Na]+ C24H35NNaO3+ Fatty acids 0.407 Fatty amides 0.384 Piperidine alkaloids 0.150 Lipids and lipid-like molecules 0.750 Fatty Acyls 0.727 Fatty amides 0.795 N-acyl amines 0.835 N-acyl amines 0.835 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 408.252 857 14.278 731135817325515802 731118034520809570 11466 +1 C26H42N2O3 [M + H]+ C26H43N2O3+ Fatty acids 0.505 Fatty amides 0.586 N-acyl amines 0.178 Lipids and lipid-like molecules 0.943 Fatty Acyls 0.954 Fatty amides 0.943 N-acyl amines 0.924 N-acyl amines 0.924 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 431.327 857 14.279 731135838842295484 731118034571141222 11467 +1 C29H36O [M + H]+ C29H37O+ Terpenoids 1.000 Carotenoids (C40) 0.865 Carotenoids (C40, β-Ψ) 0.231 Lipids and lipid-like molecules 0.989 Prenol lipids 0.990 Tetraterpenoids 0.644 Carotenoids 0.626 Xanthophylls 0.618 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Carotenoids; Xanthophylls; Tetraterpenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 401.284 857 14.281 731135898393024369 731118034655027310 11469 +1 C29H57NO3 [M + H]+ C29H58NO3+ Fatty acids 1.000 Fatty amides 0.998 N-acyl ethanolamines (endocannabinoids) 0.759 Lipids and lipid-like molecules 0.969 Fatty Acyls 0.965 Fatty amides 0.974 N-acyl amines 0.937 N-acyl amines 0.937 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 468.442 857 14.282 731135841241437400 731118034696970354 11470 +3 C32H65N5O6 [M + H]+ C32H66N5O6+ Amino acids and Peptides 0.467 Oligopeptides 0.699 Lipopeptides 0.301 Organic acids and derivatives 0.992 Carboxylic acids and derivatives 0.974 Amino acids, peptides, and analogues 0.606 Amino acids and derivatives 0.583 Alpha amino acids and derivatives 0.533 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; Carboxylic acids; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 616.503 857 14.282 731135907893122973 731118035829432438 11471 +1 C27H35N3O [M + H]+ C27H36N3O+ Alkaloids 0.823 Pseudoalkaloids (transamidation) 0.539 Steroidal alkaloids 0.201 Benzenoids 0.654 Benzenoids 0.654 Organic compounds; Organoheterocyclic compounds; Organonitrogen compounds; Organooxygen compounds; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 418.287 857 14.282 731135832529867890 731118036068507770 11472 +1 C45H76O10 [M + Na]+ C45H76NaO10+ Fatty acids 1.000 Glycerolipids 1.000 Glycosyldiacylglycerols 1.000 Lipids and lipid-like molecules 0.999 Glycerolipids 1.000 Glycosylglycerols 1.000 Glycosyldiradylglycerols 1.000 Glycosyldiacylglycerols 0.998 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Glycerolipids; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Lineolic acids and derivatives; Glycosylglycerols; Carboxylic acid derivatives; Carboxylic acid esters; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Glycosyldiacylglycerols; Glycosyldiradylglycerols; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 799.534 857 14.283 731135819401696300 731118036194336894 11473 +1 C43H81NO10 [M + Na]+ C43H81NNaO10+ Fatty acids 1.000 Glycerolipids 0.863 Glycerophosphoserines 0.649 Lipids and lipid-like molecules 0.997 Glycerophospholipids 0.008 Glycerophosphoserines 0.759 Glycerophosphoserines 0.759 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Glycerolipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Amino acids and derivatives; Monoalkylamines; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Tricarboxylic acids and derivatives; Glycerophosphoserines; Alpha amino acids; Amines; Primary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 794.578 857 14.283 731135827094049862 731118036655710338 11474 +1 C27H46N2O2 [M + H]+ C27H47N2O2+ Alkaloids 0.584 Lysine alkaloids 0.142 Piperidine alkaloids 0.326 Organoheterocyclic compounds 0.915 Piperidines 0.703 N-acylpiperidines 0.752 N-acylpiperidines 0.752 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 431.364 857 14.285 731135832441787480 731118036752179334 11475 +1 C28H35NO5 [M + H]+ C28H36NO5+ Alkaloids 0.603 Tyrosine alkaloids 0.724 Isoquinoline alkaloids 0.744 Organoheterocyclic compounds 0.962 Benzodioxoles 0.809 Benzodioxoles 0.809 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Aralkylamines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 466.259 857 14.286 731135857460811182 731118036794122378 11476 +1 C26H29NO4 [M + H]+ C26H30NO4+ Alkaloids 0.995 Lysine alkaloids 0.860 Piperidine alkaloids 0.621 Organoheterocyclic compounds 1.000 Tetrahydroisoquinolines 0.649 Tetrahydroisoquinolines 0.649 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Tetrahydroisoquinolines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 420.218 857 14.287 731135868525385327 731118036836065422 11477 +1 C20H33NO [M + H]+ C20H34NO+ Fatty acids 0.996 Fatty amides 0.993 N-acyl amines 0.959 Lipids and lipid-like molecules 0.889 Fatty Acyls 0.851 Fatty amides 0.860 N-acyl amines 0.860 N-acyl amines 0.860 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 304.264 857 14.290 731135908857812903 731118036878008466 11478 +1 C23H37NO2 [M + H]+ C23H38NO2+ Fatty acids 0.970 Fatty amides 0.823 N-acyl amines 0.718 Lipids and lipid-like molecules 0.898 Fatty Acyls 0.885 Fatty amides 0.914 N-acyl amines 0.906 N-acyl amines 0.906 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 360.290 857 14.290 731135833905599629 731118036936728726 11479 +1 C35H49NO8 [M + H]+ C35H50NO8+ Polyketides 0.755 Macrolides 0.876 Open-chain polyketides 0.789 Benzenoids 0.515 Benzenoids 0.515 Organic compounds; Organoheterocyclic compounds; Lactones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Dialkyl ethers; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 612.354 857 14.291 731135885403264804 731118036974477466 11480 +1 C24H35NO3 [M + H]+ C24H36NO3+ Fatty acids 0.288 Fatty amides 0.297 Piperidine alkaloids 0.087 Lipids and lipid-like molecules 0.898 Fatty Acyls 0.919 Fatty amides 0.867 N-acyl amines 0.822 N-acyl amines 0.822 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 386.269 858 14.292 731135923579820071 731118037033197726 11481 +1 C38H53N3O3 [M + H]+ C38H54N3O3+ Alkaloids 0.770 Pseudoalkaloids (transamidation) 0.787 Steroidal alkaloids 0.629 Lipids and lipid-like molecules 0.661 Steroids and steroid derivatives 0.539 Steroids and steroid derivatives 0.539 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 600.417 858 14.292 731135995839290136 731118037100306594 11482 +1 C23H36NO8P [M + H]+ C23H37NO8P+ Fatty acids 0.987 Glycerophospholipids 1.000 Glycerophosphoethanolamines 0.891 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.993 Amino acids, peptides, and analogues 0.775 Amino acids and derivatives 0.776 Amino acids and derivatives 0.776 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Ethers; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty acid esters; Amino acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Monoalkylamines; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Phosphoethanolamines; Lysophosphatidylethanolamines; 1-acyl-sn-glycero-3-phosphoethanolamines; Carbonyl compounds; Glycerophosphoethanolamines; Benzenoids; Amines; Primary amines; Alkyl phosphates; Dialkyl phosphates; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 486.226 858 14.293 731135832802497664 731118037150638246 11483 +1 C34H68N2O2 [M + Na]+ C34H68N2NaO2+ Alkaloids 0.945 Pseudoalkaloids (transamidation) 0.789 Steroidal alkaloids 0.741 Lipids and lipid-like molecules 0.696 Steroids and steroid derivatives 0.722 Steroids and steroid derivatives 0.722 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Steroids and steroid derivatives; Organonitrogen compounds; Organooxygen compounds; Secondary alcohols; Trialkylamines; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 559.518 858 14.293 731135839249142983 731118037192581290 11484 +1 C26H37NO4 [M + Na]+ C26H37NNaO4+ Fatty acids 0.615 Fatty amides 0.441 N-acyl amines 0.164 Lipids and lipid-like molecules 0.708 Fatty Acyls 0.670 Fatty amides 0.719 N-acyl amines 0.673 N-acyl amines 0.673 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 450.263 858 14.294 731135840528405716 731118037234524334 11485 +1 C37H53NO8 [M + H]+ C37H54NO8+ Polyketides 0.718 Macrolides 0.717 Open-chain polyketides 0.543 Benzenoids 0.712 Phenol ethers 0.510 Phenol ethers 0.510 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 640.385 858 14.295 731136085341544034 731118037272273074 11486 +1 C31H43NO5 [M + H]+ C31H44NO5+ Alkaloids 0.402 Pseudoalkaloids (transamidation) 0.294 Cytochalasan alkaloids 0.188 Benzenoids 0.601 Benzenoids 0.601 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 510.322 858 14.295 731135857406285211 731118037314216118 11487 +2 C21H36O6 [M + Na]+ C21H36NaO6+ Polyketides 0.369 Diterpenoids 0.221 Open-chain polyketides 0.066 Lipids and lipid-like molecules 0.700 Lipids and lipid-like molecules 0.700 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Dialkyl ethers; Carboxylic acid esters; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 407.239 858 14.295 731135869490075281 731118037351964858 11488 +1 C28H33NO5 [M + H]+ C28H34NO5+ Alkaloids 0.885 Lysine alkaloids 0.701 Piperidine alkaloids 0.653 Organoheterocyclic compounds 0.990 Benzodioxoles 0.995 Benzodioxoles 0.995 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 464.244 858 14.296 731135867355174487 731118037389713598 11489 +1 C22H39NO2 [M + H]+ C22H40NO2+ Fatty acids 0.998 Fatty amides 0.992 N-acyl ethanolamines (endocannabinoids) 0.959 Lipids and lipid-like molecules 0.918 Fatty Acyls 0.896 Fatty amides 0.882 N-acyl amines 0.855 N-acyl amines 0.855 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 350.306 858 14.296 731135836292158617 731118037431656642 11490 +1 C32H46N2O2 [M + H]+ C32H47N2O2+ Alkaloids 0.587 Pseudoalkaloids (transamidation) 0.422 Steroidal alkaloids 0.507 Lipids and lipid-like molecules 0.649 Steroids and steroid derivatives 0.869 Azasteroids and derivatives 0.639 Azasteroids and derivatives 0.639 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Phenols; Pyrrolidines; Steroids and steroid derivatives; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Azasteroids and derivatives; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 491.364 858 14.296 731135875508901571 731118037469405382 11491 +1 C26H37NO4 [M + H]+ C26H38NO4+ Polyketides 0.307 Linear polyketides 0.457 Open-chain polyketides 0.266 Benzenoids 0.646 Benzenoids 0.646 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 428.280 858 14.298 731135844584297714 731118037507154122 11492 +1 C48H68N2O6 [M + Na]+ C48H68N2NaO6+ Fatty acids 0.444 Tyrosine alkaloids 0.444 N-acyl amines 0.213 Benzenoids 0.789 Benzene and substituted derivatives 0.505 Benzene and substituted derivatives 0.505 Organic compounds; Lipids and lipid-like molecules; Ketones; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 791.496 858 14.298 731135845213443323 731118037544902862 11493 +1 C35H46O8 [M + H]+ C35H47O8+ Polyketides 0.634 Linear polyketides 0.196 Open-chain polyketides 0.213 Lipids and lipid-like molecules 0.716 Prenol lipids 0.633 Prenol lipids 0.633 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Vinylogous acids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 595.327 858 14.298 731135845351855366 731118037658149074 11494 +1 C41H67N7O7 [M + H]+ C41H68N7O7+ Amino acids and Peptides 0.945 Oligopeptides 0.986 Linear peptides 0.454 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.987 Amino acids, peptides, and analogues 0.976 Peptides 0.509 Peptides 0.509 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; Benzenoids; Amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 770.518 858 14.302 731135856550647118 731118037700092118 11497 +1 C24H41NO2 [M + H]+ C24H42NO2+ Fatty acids 1.000 Fatty amides 0.995 N-acyl ethanolamines (endocannabinoids) 0.828 Lipids and lipid-like molecules 0.983 Fatty Acyls 0.978 Fatty amides 0.973 N-acyl amines 0.971 N-acyl amines 0.971 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 376.321 858 14.302 731135856366097701 731118037737840858 11498 +1 C48H68N2O6 [M + H]+ C48H69N2O6+ Alkaloids 0.207 Linear polyketides 0.199 Piperidine alkaloids 0.096 Organic acids and derivatives 0.962 Carboxylic acids and derivatives 0.930 Amino acids, peptides, and analogues 0.694 Amino acids and derivatives 0.691 Amino acids and derivatives 0.691 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Ketones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 769.514 858 14.303 731135912938870732 731118037788172510 11499 +2 C23H45N5O2 [M + H]+ C23H46N5O2+ Alkaloids 0.538 Histidine alkaloids 0.127 Imidazole alkaloids 0.127 Organoheterocyclic compounds 0.776 Heteroaromatic compounds 0.654 Heteroaromatic compounds 0.654 Organic compounds; Organoheterocyclic compounds; Organonitrogen compounds; Organooxygen compounds; Amines; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 424.364 858 14.304 731135856546452812 731118037838504162 11500 +2 C21H41N5O [M + H]+ C21H42N5O+ Fatty acids 0.872 Fatty amides 0.715 Primary amides 0.153 Lipids and lipid-like molecules 0.930 Fatty Acyls 0.900 Fatty amides 0.888 N-acyl amines 0.575 N-acyl amines 0.575 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 380.338 858 14.306 731135856449983812 731118037893030118 11501 +1 C39H66O5 [M + H]+ C39H67O5+ Fatty acids 1.000 Glycerolipids 0.999 Diacylglycerols 0.999 Lipids and lipid-like molecules 0.997 Fatty Acyls 0.987 Lineolic acids and derivatives 0.819 Lineolic acids and derivatives 0.819 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Glycerolipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Lineolic acids and derivatives; Carboxylic acid derivatives; Diacylglycerols; Carboxylic acid esters; 1,2-diacylglycerols; Carbonyl compounds; Diradylglycerols; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 615.499 858 14.307 731135859851564493 731118037951750378 11502 +1 C23H29NO2 [M + H]+ C23H30NO2+ Alkaloids 0.947 Nicotinic acid alkaloids 0.666 Pyridine alkaloids 0.664 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.644 Alkyl aryl ethers 0.625 Alkyl aryl ethers 0.625 Organic compounds; Organoheterocyclic compounds; Pyridines and derivatives; Alkyl aryl ethers; Ethers; Organonitrogen compounds; Organooxygen compounds; Hydropyridines; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 352.227 859 14.310 731135874435159734 731118037993693422 11503 +1 C24H33NO3 [M + K]+ C24H33KNO3+ Alkaloids 0.294 Tyrosine alkaloids 0.580 Isoquinoline alkaloids 0.241 Benzenoids 0.886 Phenol ethers 0.585 Phenol ethers 0.585 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Ethers; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 422.210 859 14.313 731135860375852518 731118038035636466 11504 +2 C17H32N6O4 [M + H]+ C17H33N6O4+ Alkaloids 0.396 Ornithine alkaloids 0.129 Tripeptides 0.276 Organic acids and derivatives 0.906 Carboxylic acids and derivatives 0.789 Amino acids, peptides, and analogues 0.605 Amino acids and derivatives 0.599 Amino acids and derivatives 0.599 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Guanidines; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Primary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 385.257 859 14.314 731135877610247899 731118038123716858 11506 +1 C18H29NO [M + H]+ C18H30NO+ Fatty acids 0.512 Fatty amides 0.357 N-acyl amines 0.257 Organoheterocyclic compounds 0.860 Pyrrolidines 0.680 Pyrrolidines 0.680 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 276.233 859 14.316 731135857355953554 731118038207602946 11508 +1 C15H30FNO2 [M + Na]+ C15H30FNNaO2+ Fatty acids 0.736 Fatty amides 0.659 N-acyl amines 0.158 Lipids and lipid-like molecules 0.612 Fatty Acyls 0.644 Fatty amides 0.724 N-acyl amines 0.656 N-acyl amines 0.656 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Alkyl fluorides; Carboxylic acid derivatives; N-acyl amines; Organofluorides; Secondary carboxylic acid amides; Carbonyl compounds; Alkyl halides; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 298.215 859 14.316 731135878734321382 731118038249545990 11509 +1 C36H55NO2 [M + H]+ C36H56NO2+ Fatty acids 0.853 Fatty amides 0.715 N-acyl amines 0.384 Lipids and lipid-like molecules 0.845 Fatty Acyls 0.573 Fatty amides 0.675 N-acyl amines 0.550 N-acyl amines 0.550 Organic compounds; Lipids and lipid-like molecules; Phenols; Catechols; Catecholamines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Benzenediols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; N-acyldopamines; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 534.431 859 14.317 731135857326593411 731118038325043470 11511 +1 C24H33NO3 [M + Na]+ C24H33NNaO3+ Alkaloids 0.317 Fatty amides 0.116 Isoquinoline alkaloids 0.069 Benzenoids 0.853 Benzenoids 0.853 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 406.236 859 14.320 731135856592590168 731118038366986514 11512 +1 C47H77N3O7 [M + H]+ C47H78N3O7+ Amino acids and Peptides 0.627 Oligopeptides 0.634 Piperidine alkaloids 0.152 Organic acids and derivatives 0.990 Carboxylic acids and derivatives 0.973 Amino acids, peptides, and analogues 0.717 Amino acids and derivatives 0.699 Alpha amino acids and derivatives 0.668 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 796.585 859 14.320 731135857477588411 731118038429901078 11513 +1 C24H33NO3 [M + H]+ C24H34NO3+ Alkaloids 0.762 Lysine alkaloids 0.841 Piperidine alkaloids 0.947 Organoheterocyclic compounds 1.000 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 384.254 859 14.324 731135882874099447 731118038534758686 11515 +1 C25H33NO3 [M + H]+ C25H34NO3+ Alkaloids 0.998 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 396.254 860 14.325 731135909969303478 731118038580896034 11516 +1 C21H37NO2S [M + H]+ C21H38NO2S+ Fatty acids 0.997 Fatty amides 0.968 N-acyl amines 0.494 Lipids and lipid-like molecules 0.773 Fatty Acyls 0.687 Fatty Acyls 0.687 Organic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Sulfenyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 368.262 860 14.331 731135891531142970 731118038702530862 11519 +1 C32H44N2O4 [M + H]+ C32H45N2O4+ Alkaloids 0.995 Lysine alkaloids 0.995 Piperidine alkaloids 0.999 Organoheterocyclic compounds 1.000 Benzodioxoles 0.991 Benzodioxoles 0.991 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 521.338 860 14.332 731135926159317053 731118038740279602 11520 +1 C31H44N2O4 [M + H]+ C31H45N2O4+ Alkaloids 0.966 Lysine alkaloids 0.990 Piperidine alkaloids 0.997 Organoheterocyclic compounds 1.000 Benzodioxoles 0.990 Benzodioxoles 0.990 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 509.338 860 14.332 731135950901516569 731118038782222646 11521 +1 C28H50N2O2 [M + H]+ C28H51N2O2+ Fatty acids 0.486 Linear polyketides 0.227 Open-chain polyketides 0.201 Lipids and lipid-like molecules 0.937 Steroids and steroid derivatives 0.882 Azasteroids and derivatives 0.506 Azasteroids and derivatives 0.506 Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Azasteroids and derivatives; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 447.395 860 14.334 731135886212765493 731118038857720126 11523 +1 C26H35NO4 [M + H]+ C26H36NO4+ Alkaloids 0.854 Lysine alkaloids 0.968 Piperidine alkaloids 0.995 Organoheterocyclic compounds 0.996 Benzodioxoles 0.822 Benzodioxoles 0.822 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 426.265 860 14.340 731135953413904721 731118038899663170 11524 +3 C32H37N5O6 [M + Na]+ C32H37N5NaO6+ Alkaloids 0.661 Tryptophan alkaloids 0.456 Pyrroloquinoline alkaloids 0.259 Organoheterocyclic compounds 0.980 Tetrapyrroles and derivatives 0.985 Tetrapyrroles and derivatives 0.985 Organic compounds; Organoheterocyclic compounds; Pyrroles; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Tetrapyrroles and derivatives; Carbonyl compounds; Substituted pyrroles; Methyl esters; Propargyl-type 1,3-dipolar organic compounds; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 610.265 861 14.344 731135939685947529 731118038937411910 11525 +1 C26H35NO4 [M + Na]+ C26H35NNaO4+ Alkaloids 0.989 Tyrosine alkaloids 0.977 Isoquinoline alkaloids 0.887 Alkaloids and derivatives 0.582 Alkaloids and derivatives 0.582 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Piperidines; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Phenol ethers; Benzenoids; Amines; Aralkylamines; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 448.246 861 14.344 731137409051316530 731118038975160650 11526 +1 C17H29NO [M + H]+ C17H30NO+ Fatty acids 0.986 Fatty amides 0.959 N-acyl amines 0.938 Lipids and lipid-like molecules 0.774 Fatty Acyls 0.750 Fatty amides 0.651 N-acyl amines 0.727 N-acyl amines 0.727 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 264.232 861 14.345 731138025647565112 731118039017103694 11527 +1 C32H41NO8 [M + K]+ C32H41KNO8+ Alkaloids 0.900 Tryptophan alkaloids 0.349 Simple indole alkaloids 0.089 Organoheterocyclic compounds 0.835 Tetrapyrroles and derivatives 0.754 Tetrapyrroles and derivatives 0.754 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Pyrroles; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Tetrapyrroles and derivatives; Carbonyl compounds; Substituted pyrroles; Methyl esters; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 606.248 861 14.346 731135944425511092 731118039059046738 11528 +1 C27H34O19 [M + H]+ C27H35O19+ Shikimates and Phenylpropanoids 0.982 Flavonoids 0.876 Flavonols 0.840 Phenylpropanoids and polyketides 0.904 Flavonoids 0.520 Flavones 0.628 Flavones 0.628 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Pyrans; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Chromones; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Flavonoids; Pyranones and derivatives; Carboxylic acid esters; Flavones; Acetals; Secondary alcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Benzene and substituted derivatives; Polyols; Phenol ethers; Benzenoids; 1-benzopyrans; Vinylogous acids; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 663.175 861 14.346 731136129721475195 731118039096795478 11529 +1 C41H46N2O7 [M + H]+ C41H47N2O7+ Alkaloids 0.744 Tyrosine alkaloids 0.477 Piperidine alkaloids 0.339 Organoheterocyclic compounds 0.989 Benzodioxoles 0.935 Benzodioxoles 0.935 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 679.338 861 14.347 731137426151494052 731118039134544218 11530 +1 C33H46O7 [M + Na]+ C33H46NaO7+ Polyketides 0.373 Phloroglucinols 0.091 Dibenzylbutane lignans 0.053 Benzenoids 0.766 Phenol ethers 0.578 Anisoles 0.504 Anisoles 0.504 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 577.314 861 14.349 731135875555038926 731118039289733482 11534 +1 C18H22O4 [M + H]+ C18H23O4+ Shikimates and Phenylpropanoids 0.461 Cyclic polyketides 0.385 Chalcones 0.074 Benzenoids 0.979 Phenol ethers 0.841 Anisoles 0.808 Anisoles 0.808 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 303.160 861 14.349 731135883792652035 731118039210041698 11532 +1 C33H49NO7 [M + H]+ C33H50NO7+ Polyketides 0.578 Linear polyketides 0.795 Open-chain polyketides 0.736 Lipids and lipid-like molecules 0.500 Lipids and lipid-like molecules 0.500 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Dialkyl ethers; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 572.359 861 14.349 731135897470277469 731118039251984742 11533 +1 C35H53NO7 [M + H]+ C35H54NO7+ Polyketides 0.723 Macrolides 0.937 Open-chain polyketides 0.336 Phenylpropanoids and polyketides 0.578 Macrolides and analogues 0.673 Macrolides and analogues 0.673 Organic compounds; Organoheterocyclic compounds; Lactones; Ketones; Alcohols and polyols; Macrolides and analogues; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 600.390 861 14.349 731135944505202909 731118039344259438 11535 +1 C34H38O10 [M + Na]+ C34H38NaO10+ Polyketides 0.524 Lignans 0.331 Depsides and depsidones 0.285 Benzenoids 0.917 Phenol ethers 0.722 Anisoles 0.730 Anisoles 0.730 Organic compounds; Organoheterocyclic compounds; Lactones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 629.238 861 14.350 731137427585946031 731118039382008178 11536 +1 C34H38O10 [M + H]+ C34H39O10+ Polyketides 0.526 Meroterpenoids 0.282 Tetraketide meroterpenoids 0.652 Benzenoids 0.628 Naphthalenes 0.566 Naphthalenes 0.566 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Naphthalenes; Lactones; Ketones; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Methyl esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 607.256 861 14.350 731135951153174820 731118039432339830 11537 +2 C34H49NO9 [M + K]+ C34H49KNO9+ Alkaloids 0.862 Pseudoalkaloids (transamidation) 0.591 Terpenoid alkaloids 0.501 Organic acids and derivatives 0.962 Carboxylic acids and derivatives 0.924 Amino acids, peptides, and analogues 0.558 Amino acids and derivatives 0.561 Amino acids and derivatives 0.561 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 654.305 861 14.351 731135915170240485 731118039474282874 11538 +1 C26H41NO4 [M + H]+ C26H42NO4+ Fatty acids 0.811 Fatty amides 0.832 N-acyl amines 0.464 Lipids and lipid-like molecules 0.962 Fatty Acyls 0.973 Fatty amides 0.969 N-acyl amines 0.955 N-acyl amines 0.955 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 432.311 861 14.351 731135903405217660 731118039512031614 11539 +2 C36H36N2O7 [M + H]+ C36H37N2O7+ Alkaloids 0.736 Pseudoalkaloids (transamidation) 0.385 Cytochalasan alkaloids 0.260 Organoheterocyclic compounds 0.977 Tetrapyrroles and derivatives 0.786 Tetrapyrroles and derivatives 0.786 Organic compounds; Organoheterocyclic compounds; Pyrroles; Ketones; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Tetrapyrroles and derivatives; Carbonyl compounds; Substituted pyrroles; Methyl esters; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 609.262 861 14.351 731138054651177460 731118039558168962 11540 +1 C33H46O7 [M + H]+ C33H47O7+ Terpenoids 0.896 Triterpenoids 0.537 Lanostane, Tirucallane and Euphane triterpenoids 0.294 Lipids and lipid-like molecules 0.906 Prenol lipids 0.708 Prenol lipids 0.708 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 555.332 861 14.352 731135932530464855 731118039595917702 11541 +1 C16H31NO [M + H]+ C16H32NO+ Fatty acids 0.994 Fatty amides 0.980 Primary amides 0.684 Lipids and lipid-like molecules 0.692 Fatty Acyls 0.731 Fatty amides 0.743 N-acyl amines 0.725 N-acyl amines 0.725 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 254.248 861 14.353 731135915279292399 731118039642055050 11542 +1 C27H37NO5 [M + H]+ C27H38NO5+ Alkaloids 0.896 Lysine alkaloids 0.396 Piperidine alkaloids 0.468 Organoheterocyclic compounds 0.980 Piperidines 0.936 N-acylpiperidines 0.902 N-acylpiperidines 0.902 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 456.275 861 14.354 731135906014074769 731118039679803790 11543 +1 C24H45NO2 [M + H]+ C24H46NO2+ Fatty acids 1.000 Fatty amides 0.996 N-acyl ethanolamines (endocannabinoids) 0.992 Lipids and lipid-like molecules 0.939 Fatty Acyls 0.919 Fatty amides 0.905 N-acyl amines 0.868 N-acyl amines 0.868 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acylethanolamines; Secondary carboxylic acid amides; Carbonyl compounds; 1,2-aminoalcohols; Amines; Alkanolamines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 380.353 861 14.355 731135918836062225 731118039721746834 11544 +1 C40H64N2O4 [M + H]+ C40H65N2O4+ Fatty acids 0.356 Linear polyketides 0.239 N-acyl amines 0.114 Lipids and lipid-like molecules 0.787 Fatty Acyls 0.726 Fatty amides 0.809 N-acyl amines 0.862 N-acyl amines 0.862 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 637.494 861 14.355 731136131197870226 731118039759495574 11545 +1 C49H68N2O6 [M + H]+ C49H69N2O6+ Alkaloids 0.261 Lysine alkaloids 0.553 Piperidine alkaloids 0.852 Lipids and lipid-like molecules 0.780 Fatty Acyls 0.710 Fatty amides 0.764 N-acyl amines 0.764 N-acyl amines 0.764 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 781.515 861 14.355 731136136562385103 731118039809827226 11546 +1 C24H37NO3 [M + H]+ C24H38NO3+ Fatty acids 0.757 Fatty amides 0.714 N-acyl amines 0.217 Lipids and lipid-like molecules 0.943 Fatty Acyls 0.957 Fatty amides 0.947 N-acyl amines 0.915 N-acyl amines 0.915 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 388.285 861 14.356 731138030760421734 731118039847575966 11547 +1 C36H46O11 [M + H]+ C36H47O11+ Polyketides 0.860 Triterpenoids 0.444 Limonoids 0.122 Benzenoids 0.692 Benzenoids 0.692 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Dialkyl ethers; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Benzenoids; Methyl esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 655.313 861 14.356 731135937890785378 731118039893713314 11548 +2 C36H46O11 [M - H2O + H]+ C36H45O10+ Polyketides 0.794 Triterpenoids 0.231 Tetraketide meroterpenoids 0.057 Benzenoids 0.899 Phenol ethers 0.652 Anisoles 0.688 Anisoles 0.688 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Dialkyl ethers; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 637.303 861 14.357 731135915430287346 731118039935656358 11549 +1 C18H31NO [M + H]+ C18H32NO+ Fatty acids 0.979 Fatty amides 0.952 N-acyl amines 0.799 Lipids and lipid-like molecules 0.733 Fatty Acyls 0.705 Fatty amides 0.700 N-acyl amines 0.714 N-acyl amines 0.714 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 278.248 862 14.359 731135926826211401 731118039973405098 11550 +1 C20H31NO [M + H]+ C20H32NO+ Fatty acids 0.832 Fatty amides 0.813 N-acyl amines 0.451 Lipids and lipid-like molecules 0.510 Lipids and lipid-like molecules 0.510 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 302.248 862 14.361 731135919632979991 731118040011153838 11551 +1 C26H33NO3 [M + H]+ C26H34NO3+ Alkaloids 0.788 Lysine alkaloids 0.924 Piperidine alkaloids 0.951 Organoheterocyclic compounds 0.998 Benzodioxoles 0.991 Benzodioxoles 0.991 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 408.252 862 14.361 731135912829818817 731118040086651314 11552 +1 C33H46N2O5 [M + H]+ C33H47N2O5+ Amino acids and Peptides 0.726 Linear polyketides 0.213 Macrocyclic tetramic acids 0.033 Organoheterocyclic compounds 0.931 Lactams 0.613 Lactams 0.613 Organic compounds; Organoheterocyclic compounds; Ketones; Lactams; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 551.349 862 14.362 731135881917798123 731118040128594358 11554 +1 C23H39NO2 [M + H]+ C23H40NO2+ Fatty acids 0.998 Fatty amides 0.966 N-acyl amines 0.593 Lipids and lipid-like molecules 0.888 Fatty Acyls 0.889 Fatty amides 0.891 N-acyl amines 0.852 N-acyl amines 0.852 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 362.306 862 14.362 731135905166825351 731118040174731706 11555 +1 C26H35NO3 [M + H]+ C26H36NO3+ Fatty acids 0.192 Fatty amides 0.268 Piperidine alkaloids 0.142 Lipids and lipid-like molecules 0.867 Fatty Acyls 0.871 Fatty amides 0.830 N-acyl amines 0.799 N-acyl amines 0.799 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 410.270 862 14.363 731135923126835228 731118040216674750 11556 +1 C26H40N2O3 [M + H]+ C26H41N2O3+ Alkaloids 0.182 Lysine alkaloids 0.174 Piperidine alkaloids 0.404 Lipids and lipid-like molecules 0.869 Fatty Acyls 0.866 Fatty amides 0.849 N-acyl amines 0.848 N-acyl amines 0.848 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 429.312 862 14.363 731135892323866438 731118040258617794 11557 +1 C36H44N2O4 [M + H]+ C36H45N2O4+ Alkaloids 0.714 Tyrosine alkaloids 0.095 Isoquinoline alkaloids 0.117 Organic acids and derivatives 0.797 Carboxylic acids and derivatives 0.696 Amino acids, peptides, and analogues 0.511 Amino acids and derivatives 0.511 Amino acids and derivatives 0.511 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 569.338 862 14.365 731135939102939260 731118040342503882 11559 +1 C35H44N2O4 [M + H]+ C35H45N2O4+ Alkaloids 0.890 Tyrosine alkaloids 0.172 Piperidine alkaloids 0.312 Organoheterocyclic compounds 0.995 Piperidines 0.875 N-acylpiperidines 0.634 N-acylpiperidines 0.634 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 557.338 862 14.365 731136012369042341 731118040300560838 11558 +1 C35H44N2O4 [M + Na]+ C35H44N2NaO4+ Alkaloids 0.509 Linear polyketides 0.216 Open-chain polyketides 0.161 Benzenoids 0.802 Benzene and substituted derivatives 0.551 Benzene and substituted derivatives 0.551 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 579.320 862 14.365 731136016378796998 731118040380252622 11560 +1 C24H35NO3 [M + H]+ C24H36NO3+ Fatty acids 0.273 Fatty amides 0.349 Piperidine alkaloids 0.170 Lipids and lipid-like molecules 0.890 Fatty Acyls 0.910 Fatty amides 0.865 N-acyl amines 0.835 N-acyl amines 0.835 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 386.269 862 14.367 731135944605866216 731118040418001362 11561 +1 C36H44N2O4 [M + Na]+ C36H44N2NaO4+ Alkaloids 0.608 Linear polyketides 0.246 Open-chain polyketides 0.193 Benzenoids 0.961 Benzene and substituted derivatives 0.828 Benzene and substituted derivatives 0.828 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 591.320 862 14.368 731135884807673614 731118040459944406 11562 +1 C25H35NO3 [M + H]+ C25H36NO3+ Alkaloids 0.378 Lysine alkaloids 0.307 Piperidine alkaloids 0.697 Lipids and lipid-like molecules 0.823 Fatty Acyls 0.857 Fatty amides 0.798 N-acyl amines 0.739 N-acyl amines 0.739 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 398.270 862 14.371 731135924074747953 731118040661271014 11566 +1 C34H68N2O2 [M + H]+ C34H69N2O2+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.930 Lipids and lipid-like molecules 0.995 Fatty Acyls 0.994 Fatty amides 0.994 N-acyl amines 0.974 N-acyl amines 0.974 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 537.536 862 14.371 731135905464620942 731118040711602666 11567 +1 C40H46N2O7 [M + H]+ C40H47N2O7+ Alkaloids 0.854 Lysine alkaloids 0.819 Piperidine alkaloids 0.973 Organoheterocyclic compounds 0.999 Benzodioxoles 0.995 Benzodioxoles 0.995 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 667.338 862 14.372 731135944706529522 731118040753545710 11568 +1 C28H37NO5 [M + H]+ C28H38NO5+ Alkaloids 0.812 Tyrosine alkaloids 0.771 Isoquinoline alkaloids 0.518 Benzenoids 0.866 Benzenoids 0.866 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 468.275 862 14.373 731135966097480205 731118040791294450 11569 +1 C17H31NO [M + H]+ C17H32NO+ Fatty acids 0.969 Fatty amides 0.937 N-acyl amines 0.697 Lipids and lipid-like molecules 0.691 Fatty Acyls 0.666 Fatty amides 0.569 N-acyl amines 0.597 N-acyl amines 0.597 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 266.248 862 14.374 731135966248475160 731118040829043190 11570 +1 C32H53NO2 [M + H]+ C32H54NO2+ Alkaloids 0.461 Pseudoalkaloids (transamidation) 0.475 Steroidal alkaloids 0.499 Lipids and lipid-like molecules 0.541 Lipids and lipid-like molecules 0.541 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organonitrogen compounds; Organooxygen compounds; Secondary alcohols; Amines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 484.415 862 14.375 731135944501008603 731118040908734970 11571 +1 C28H41NO4 [M + H]+ C28H42NO4+ Alkaloids 0.225 Linear polyketides 0.373 Open-chain polyketides 0.180 Lipids and lipid-like molecules 0.752 Fatty Acyls 0.711 Fatty amides 0.589 N-acyl amines 0.677 N-acyl amines 0.677 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 456.311 863 14.376 731135916030072837 731118040946483710 11573 +1 C37H55NO2 [M + H]+ C37H56NO2+ Terpenoids 0.568 Meroterpenoids 0.536 Prenyl quinone meroterpenoids 0.503 Benzenoids 0.934 Naphthalenes 0.522 Naphthalenes 0.522 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Naphthalenes; Ketones; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 546.431 863 14.376 731135949773248781 731118040988426754 11574 +1 C26H39NO4 [M + Na]+ C26H39NNaO4+ Amino acids and Peptides 0.364 Pseudoalkaloids (transamidation) 0.235 Cytochalasan alkaloids 0.133 Lipids and lipid-like molecules 0.653 Lipids and lipid-like molecules 0.653 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 452.278 863 14.378 731135948875667721 731118041026175494 11575 +1 C27H42N2O3 [M + H]+ C27H43N2O3+ Fatty acids 0.438 Fatty amides 0.444 Piperidine alkaloids 0.312 Lipids and lipid-like molecules 0.952 Fatty Acyls 0.954 Fatty amides 0.954 N-acyl amines 0.930 N-acyl amines 0.930 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 443.327 863 14.380 731135938423462001 731118041131033102 11577 +1 C26H39NO4 [M + H]+ C26H40NO4+ Fatty acids 0.366 Fatty amides 0.454 N-acyl amines 0.222 Lipids and lipid-like molecules 0.766 Fatty Acyls 0.784 Fatty amides 0.775 N-acyl amines 0.839 N-acyl amines 0.839 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 430.296 863 14.381 731135928176777295 731118041168781842 11578 +1 C38H55N3O4 [M + H]+ C38H56N3O4+ Alkaloids 0.802 Pseudoalkaloids (transamidation) 0.667 Steroidal alkaloids 0.763 Lipids and lipid-like molecules 0.795 Steroids and steroid derivatives 0.845 Steroids and steroid derivatives 0.845 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Steroids and steroid derivatives; Organonitrogen compounds; Organooxygen compounds; Secondary alcohols; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 618.428 863 14.385 731135983172491914 731118041227502102 11579 +1 C40H56O5 [M + H]+ C40H57O5+ Terpenoids 1.000 Carotenoids (C40) 0.999 Carotenoids (C40, β-β) 0.750 Lipids and lipid-like molecules 0.985 Prenol lipids 0.993 Tetraterpenoids 0.952 Carotenoids 0.928 Xanthophylls 0.937 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Acryloyl compounds; Organooxygen compounds; Dialkyl ethers; Carotenoids; Cyclic alcohols and derivatives; Enones; Xanthophylls; Tetraterpenoids; Secondary alcohols; Tertiary alcohols; Oxepanes; Carbonyl compounds; Alpha,beta-unsaturated carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 617.420 863 14.386 731135959613086120 731118041319776798 11581 +1 C40H56O4 [M + H]+ C40H57O4+ Terpenoids 1.000 Carotenoids (C40) 0.996 Carotenoids (C40, β-β) 0.695 Lipids and lipid-like molecules 0.993 Prenol lipids 0.998 Tetraterpenoids 0.890 Carotenoids 0.872 Xanthophylls 0.884 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 601.423 863 14.386 731136147245277484 731118041277833754 11580 +2 C27H53N9O6 [M + H]+ C27H54N9O6+ Amino acids and Peptides 0.745 Oligopeptides 0.885 Cyclic peptides 0.523 Organic acids and derivatives 0.954 Carboxylic acids and derivatives 0.924 Amino acids, peptides, and analogues 0.654 Amino acids and derivatives 0.638 Amino acids and derivatives 0.638 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 600.417 863 14.387 731135959113963920 731118041361719842 11582 +1 C30H42N2O2 [M + H]+ C30H43N2O2+ Alkaloids 0.567 Pseudoalkaloids (transamidation) 0.088 Open-chain polyketides 0.074 Organic acids and derivatives 0.907 Carboxylic acids and derivatives 0.898 Amino acids, peptides, and analogues 0.621 Amino acids and derivatives 0.618 Amino acids and derivatives 0.618 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Phenols; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 463.333 863 14.388 731135984514669224 731118041403662886 11583 +1 C36H55NO [M + H]+ C36H56NO+ Alkaloids 0.921 Pseudoalkaloids (transamidation) 0.858 Steroidal alkaloids 0.734 Organic nitrogen compounds 1.000 Organonitrogen compounds 1.000 Amines 0.983 Aralkylamines 0.642 Aralkylamines 0.642 Organic compounds; Organoheterocyclic compounds; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 518.436 863 14.389 731135967158639130 731118041479160366 11585 +1 C38H60O5 [M + Na]+ C38H60NaO5+ Terpenoids 0.989 Carotenoids (C40) 0.947 Carotenoids (C40, β-β) 0.320 Lipids and lipid-like molecules 0.976 Prenol lipids 0.934 Tetraterpenoids 0.682 Carotenoids 0.634 Xanthophylls 0.679 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 619.432 863 14.389 731136032929520772 731118041441411626 11584 +1 C39H44N2O6 [M + H]+ C39H45N2O6+ Alkaloids 0.974 Lysine alkaloids 0.969 Piperidine alkaloids 0.997 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 637.328 863 14.389 731137150329866276 731118041521103410 11586 +1 C28H35NO5 [M + H]+ C28H36NO5+ Alkaloids 0.372 Tyrosine alkaloids 0.255 Isoquinoline alkaloids 0.361 Organoheterocyclic compounds 0.984 Benzodioxoles 0.990 Benzodioxoles 0.990 Organic compounds; Organoheterocyclic compounds; Ketones; Ethers; Organic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Aralkylamines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 466.259 864 14.392 731137165668436055 731118041563046454 11587 +1 C37H57NO2 [M + H]+ C37H58NO2+ Alkaloids 0.923 Pseudoalkaloids (transamidation) 0.426 Isoquinoline alkaloids 0.667 Organic nitrogen compounds 1.000 Organonitrogen compounds 1.000 Amines 0.797 Aralkylamines 0.539 Aralkylamines 0.539 Organic compounds; Organoheterocyclic compounds; Piperidines; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 548.447 864 14.393 731136087090568818 731118041600795194 11588 +1 C23H37NO2 [M + H]+ C23H38NO2+ Fatty acids 0.954 Fatty amides 0.714 N-acyl amines 0.453 Lipids and lipid-like molecules 0.842 Fatty Acyls 0.778 Fatty amides 0.811 N-acyl amines 0.803 N-acyl amines 0.803 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 360.290 864 14.394 731136092228591253 731118041646932542 11589 +1 C28H35NO3 [M + H]+ C28H36NO3+ Alkaloids 0.333 Lysine alkaloids 0.724 Piperidine alkaloids 0.903 Organoheterocyclic compounds 0.998 Benzodioxoles 0.987 Benzodioxoles 0.987 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 434.270 864 14.394 731135971998865974 731118041684681282 11590 +1 C36H75N3O2 [M + H]+ C36H76N3O2+ Fatty acids 1.000 Fatty amides 0.996 N-acyl amines 0.859 Lipids and lipid-like molecules 0.992 Fatty Acyls 0.988 Fatty amides 0.990 N-acyl amines 0.971 N-acyl amines 0.971 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 582.594 864 14.395 731135944744278268 731118041726624326 11591 +1 C24H41NO2 [M + H]+ C24H42NO2+ Fatty acids 1.000 Fatty amides 0.999 N-acyl ethanolamines (endocannabinoids) 0.985 Lipids and lipid-like molecules 0.980 Fatty Acyls 0.980 Fatty amides 0.968 N-acyl amines 0.929 N-acyl amines 0.929 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acylethanolamines; Secondary carboxylic acid amides; Carbonyl compounds; 1,2-aminoalcohols; Alkanolamines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 376.322 864 14.396 731135953300658502 731118041768567370 11592 +1 C24H33NO3 [M + H]+ C24H34NO3+ Alkaloids 0.911 Lysine alkaloids 0.960 Piperidine alkaloids 0.994 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 384.254 864 14.396 731135987626842809 731118041814704718 11593 +1 C27H33NO5 [M + H]+ C27H34NO5+ Alkaloids 0.935 Lysine alkaloids 0.937 Piperidine alkaloids 0.987 Organoheterocyclic compounds 0.999 Benzodioxoles 0.996 Benzodioxoles 0.996 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 452.244 864 14.398 731135961479551434 731118041856647762 11594 +1 C19H31NO [M + H]+ C19H32NO+ Fatty acids 0.954 Fatty amides 0.931 N-acyl amines 0.962 Lipids and lipid-like molecules 0.867 Fatty Acyls 0.782 Fatty amides 0.744 N-acyl amines 0.766 N-acyl amines 0.766 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 290.248 864 14.398 731135988830608068 731118041898590806 11595 +1 C27H33NO5 [M + Na]+ C27H33NNaO5+ Alkaloids 0.690 Tyrosine alkaloids 0.792 Isoquinoline alkaloids 0.211 Benzenoids 0.998 Phenol ethers 0.885 Anisoles 0.800 Anisoles 0.800 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 474.226 864 14.399 731135954462480751 731118041936339546 11596 +1 C23H32O9 [M + H]+ C23H33O9+ Polyketides 0.960 Aromatic polyketides 0.808 Depsides and depsidones 0.891 Benzenoids 0.865 Phenol ethers 0.544 Phenol ethers 0.544 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Phenol ethers; Benzenoids; Methyl esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 453.213 864 14.402 731136095323987663 731118041978282590 11597 +1 C22H31NO [M + H]+ C22H32NO+ Alkaloids 0.865 Lysine alkaloids 0.602 Piperidine alkaloids 0.540 Organoheterocyclic compounds 0.977 Piperidines 0.977 N-acylpiperidines 0.978 N-acylpiperidines 0.978 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 326.248 864 14.406 731135940147320978 731118042016031330 11598 +1 C27H40N2O3 [M + H]+ C27H41N2O3+ Alkaloids 0.996 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 441.312 864 14.407 731136153352184253 731118042057974374 11599 +1 C29H40N2O5 [M + H]+ C29H41N2O5+ Alkaloids 0.461 Pseudoalkaloids (transamidation) 0.121 Isoquinoline alkaloids 0.125 Organic acids and derivatives 0.911 Carboxylic acids and derivatives 0.892 Amino acids, peptides, and analogues 0.720 Amino acids and derivatives 0.721 Amino acids and derivatives 0.721 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Phenols; Phenylmethylamines; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acids; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Benzylamines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 497.301 864 14.407 731137295821884616 731118042099917418 11600 +1 C23H29NO2 [M + Na]+ C23H29NNaO2+ Alkaloids 0.425 Nicotinic acid alkaloids 0.129 Pyridine alkaloids 0.128 Lipids and lipid-like molecules 0.412 Prenol lipids 0.520 Monoterpenoids 0.501 Aromatic monoterpenoids 0.540 Aromatic monoterpenoids 0.540 Organic compounds; Aromatic monoterpenoids; Prenol lipids; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Monoterpenoids; Benzene and substituted derivatives; Benzenoids; Phenylpropanes; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 374.210 865 14.410 731137298648845586 731118042137666158 11601 +1 C20H34N3O5 [M + H]+ C20H35N3O5+ Alkaloids 0.955 Lysine alkaloids 0.956 Piperidine alkaloids 0.971 Organoheterocyclic compounds 0.999 Benzodioxoles 0.943 Benzodioxoles 0.943 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Organic carbonic acids and derivatives; Carboxylic acid amides; Ureas; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 397.257 865 14.412 731136172666954466 731118042213163634 11602 +1 C25H39NO4 [M + H]+ C25H40NO4+ Alkaloids 0.989 Lysine alkaloids 0.998 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.996 Benzodioxoles 0.996 Organic compounds; Organoheterocyclic compounds; Styrenes; Alcohols and polyols; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 418.296 865 14.413 731136176022397675 731118042259300982 11604 +1 C25H39NO4 [M + Na]+ C25H39NNaO4+ Alkaloids 0.285 Pseudoalkaloids (transamidation) 0.075 Piperidine alkaloids 0.084 Organic acids and derivatives 0.992 Carboxylic acids and derivatives 0.985 Carboxylic acid derivatives 0.971 Carboxylic acid amides 0.894 Tertiary carboxylic acid amides 0.854 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 440.278 865 14.413 731135944400345254 731118042301244026 11605 +1 C25H39NO4 [M + K]+ C25H39KNO4+ Alkaloids 0.334 Linear polyketides 0.425 Cytochalasan alkaloids 0.259 Lipids and lipid-like molecules 0.556 Lipids and lipid-like molecules 0.556 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Lactams; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Pyrrolidones; Carbonyl compounds; Pyrrolidine-2-ones; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 456.252 865 14.413 731136021818809373 731118042338992766 11606 +1 C19H33NO [M + H]+ C19H34NO+ Fatty acids 1.000 Fatty amides 1.000 N-acyl amines 0.998 Lipids and lipid-like molecules 0.987 Fatty Acyls 0.987 Fatty amides 0.981 N-acyl amines 0.980 N-acyl amines 0.980 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 292.264 865 14.416 731136093352664749 731118042380935810 11607 +1 C23H31NO3 [M + H]+ C23H32NO3+ Terpenoids 0.221 Diterpenoids 0.116 Open-chain polyketides 0.038 Lipids and lipid-like molecules 0.724 Prenol lipids 0.641 Monoterpenoids 0.598 Aromatic monoterpenoids 0.538 Aromatic monoterpenoids 0.538 Organic compounds; Lipids and lipid-like molecules; Aromatic monoterpenoids; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Anilides; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monoterpenoids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-arylamides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 370.238 865 14.416 731135952608598319 731118042460627594 11609 +1 C23H29NO2 [M + H]+ C23H30NO2+ Alkaloids 0.985 Nicotinic acid alkaloids 0.561 Pyridine alkaloids 0.561 Organoheterocyclic compounds 0.994 Quinolines and derivatives 0.503 Quinolones and derivatives 0.669 Quinolones and derivatives 0.669 Organic compounds; Organoheterocyclic compounds; Quinolones and derivatives; Pyridines and derivatives; Alkyl aryl ethers; Ethers; Organonitrogen compounds; Organooxygen compounds; Pyridinones; Quinolines and derivatives; Hydropyridines; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 352.227 865 14.417 731135993247210238 731118042536125074 11611 +1 C15H24 [M + H]+ C15H25+ Terpenoids 0.991 Sesquiterpenoids 0.966 Caryophyllane sesquiterpenoids 0.340 Lipids and lipid-like molecules 0.859 Prenol lipids 0.799 Sesquiterpenoids 0.651 Sesquiterpenoids 0.651 Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Sesquiterpenoids; Hydrocarbons; Olefins; Cyclic olefins; Polycyclic hydrocarbons; Unsaturated hydrocarbons; Unsaturated aliphatic hydrocarbons; Branched unsaturated hydrocarbons; Chemical entities 205.195 865 14.417 731136176374719221 731118042498376334 11610 +1 C37H70NO9P [M + H]+ C37H71NO9P+ Fatty acids 0.999 Glycerophospholipids 1.000 Glycerophosphocholines 0.980 Lipids and lipid-like molecules 0.989 Glycerophospholipids 0.999 Glycerophosphocholines 0.998 Phosphatidylcholines 0.992 Phosphatidylcholines 0.992 Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphocholines; Phosphatidylcholines; Carbonyl compounds; Glycerophosphocholines; Amines; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 704.487 865 14.422 731135944463259838 731118042615816858 11613 +1 C25H33NO3 [M + Na]+ C25H33NNaO3+ Alkaloids 0.971 Lysine alkaloids 0.993 Piperidine alkaloids 0.999 Organoheterocyclic compounds 1.000 Benzodioxoles 0.929 Benzodioxoles 0.929 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 418.236 866 14.427 731135960154151365 731118042657759902 11614 +1 C26H37NO3 [M + H]+ C26H38NO3+ Fatty acids 0.192 Fatty amides 0.243 Piperidine alkaloids 0.121 Lipids and lipid-like molecules 0.859 Fatty Acyls 0.870 Fatty amides 0.814 N-acyl amines 0.789 N-acyl amines 0.789 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 412.285 866 14.428 731135969138350623 731118042695508642 11615 +1 C22H37BN4O4 [M + H]+ C22H38BN4O4+ Amino acids and Peptides 0.204 Oligopeptides 0.177 Tripeptides 0.061 Organic acids and derivatives 0.973 Carboxylic acids and derivatives 0.648 Amino acids, peptides, and analogues 0.507 Amino acids and derivatives 0.489 Alpha amino acid amides 0.579 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Boronic acids; Organometallic compounds; Carboxylic acid amides; Boronic acid derivatives; Carboxylic acid derivatives; Boronic acid esters; Organometalloid compounds; Secondary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; Benzenoids; Organoboron compounds; Organic salts; Organic oxides; Organic metalloid salts; Organic metal salts; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Alkylboranes; Monoalkylboranes; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 432.302 866 14.430 731136226869945723 731118042787783334 11616 +1 C25H33NO3 [M + H]+ C25H34NO3+ Alkaloids 0.999 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 396.254 866 14.434 731135976046369353 731118042842309290 11618 +1 C20H31NO [M + H]+ C20H32NO+ Fatty acids 0.983 Fatty amides 0.974 N-acyl amines 0.921 Lipids and lipid-like molecules 0.742 Fatty Acyls 0.706 Fatty amides 0.731 N-acyl amines 0.756 N-acyl amines 0.756 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 302.248 866 14.435 731136229491385757 731118042888446638 11619 +1 C22H39NO2 [M + H]+ C22H40NO2+ Fatty acids 0.992 Fatty amides 0.879 N-acyl ethanolamines (endocannabinoids) 0.458 Lipids and lipid-like molecules 0.894 Fatty Acyls 0.855 Fatty amides 0.819 N-acyl amines 0.856 N-acyl amines 0.856 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 350.306 866 14.437 731135971294222891 731118042926195378 11620 +1 C26H38O5 [M + Na]+ C26H38NaO5+ Terpenoids 0.815 Sesquiterpenoids 0.206 Eremophilane sesquiterpenoids 0.043 Lipids and lipid-like molecules 0.814 Prenol lipids 0.715 Prenol lipids 0.715 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 453.261 866 14.437 731135953149663556 731118042963944118 11621 +1 C24H40N2O2S2 [M + Na]+ C24H40N2NaO2S2+ Fatty acids 0.562 Linear polyketides 0.686 Open-chain polyketides 0.303 Organoheterocyclic compounds 0.520 Dithiolanes 0.356 Lipoamides 0.627 Lipoamides 0.627 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Lipoamides; Carbonyl compounds; Benzene and substituted derivatives; Amines; 1,2-dithiolanes; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 475.243 866 14.437 731135955074849140 731118043001692858 11622 +1 C27H41NO4 [M + H]+ C27H42NO4+ Alkaloids 0.755 Lysine alkaloids 0.453 Piperidine alkaloids 0.722 Benzenoids 0.942 Phenols 0.811 1-hydroxy-2-unsubstituted benzenoids 0.828 1-hydroxy-2-unsubstituted benzenoids 0.828 Organic compounds; Organoheterocyclic compounds; Phenols; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 444.311 866 14.442 731136029095926885 731118043052024510 11623 +2 C28H33N5O [M + Na]+ C28H33N5NaO+ Alkaloids 0.859 Tryptophan alkaloids 0.409 Carboline alkaloids 0.128 Benzenoids 0.978 Phenol ethers 0.764 Phenol ethers 0.764 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 478.257 867 14.442 731135962645567968 731118043093967554 11624 +1 C34H68N2O2 [M + Na]+ C34H68N2NaO2+ Alkaloids 0.851 Pseudoalkaloids (transamidation) 0.757 Steroidal alkaloids 0.830 Lipids and lipid-like molecules 0.864 Steroids and steroid derivatives 0.857 Azasteroids and derivatives 0.638 Azasteroids and derivatives 0.638 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Azasteroids and derivatives; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 559.518 867 14.443 731135953518762332 731118043144299206 11625 +1 C27H37NO5 [M + H]+ C27H38NO5+ Alkaloids 0.935 Lysine alkaloids 0.660 Piperidine alkaloids 0.630 Organoheterocyclic compounds 0.977 Piperidines 0.939 N-acylpiperidines 0.943 N-acylpiperidines 0.943 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 456.275 867 14.444 731135983101188736 731118043190436554 11626 +1 C37H60N4O5 [M + Na]+ C37H60N4NaO5+ Fatty acids 0.472 Fatty Acids and Conjugates 0.094 Lipopeptides 0.045 Lipids and lipid-like molecules 0.769 Fatty Acyls 0.685 Fatty Acyls 0.685 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Organic carbonic acids and derivatives; Azoles; Ureas; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 663.443 867 14.447 731136000532716350 731118043228185294 11627 +1 C33H48N2O5 [M + H]+ C33H49N2O5+ Amino acids and Peptides 0.820 Linear polyketides 0.415 Open-chain polyketides 0.069 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.811 Alkyl aryl ethers 0.702 Alkyl aryl ethers 0.702 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 553.365 867 14.449 731135992081193704 731118043316265686 11629 +1 C37H51NO7 [M + H]+ C37H52NO7+ Terpenoids 0.901 Triterpenoids 0.824 Lupane triterpenoids 0.340 Lipids and lipid-like molecules 0.898 Prenol lipids 0.840 Triterpenoids 0.781 Triterpenoids 0.781 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Triterpenoids; Secondary alcohols; Carbonyl compounds; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 622.375 867 14.449 731136228631553414 731118043278516946 11628 +1 C34H64NO9P [M + H]+ C34H65NO9P+ Fatty acids 1.000 Glycerophospholipids 1.000 Glycerophosphoethanolamines 0.964 Lipids and lipid-like molecules 0.991 Glycerophospholipids 1.000 Glycerophosphoethanolamines 0.980 Phosphatidylethanolamines 0.955 Phosphatidylethanolamines 0.955 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Amino acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Monoalkylamines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphoethanolamines; Phosphatidylethanolamines; Carbonyl compounds; Glycerophosphoethanolamines; Amines; Primary amines; Alkyl phosphates; Dialkyl phosphates; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 662.440 867 14.450 731136036935081102 731118043370791642 11630 +1 C36H44N2O4 [M + H]+ C36H45N2O4+ Alkaloids 0.908 Tyrosine alkaloids 0.276 Isoquinoline alkaloids 0.229 Organic acids and derivatives 0.893 Carboxylic acids and derivatives 0.886 Amino acids, peptides, and analogues 0.720 Amino acids and derivatives 0.718 Amino acids and derivatives 0.718 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 569.338 867 14.451 731135990143425236 731118043454677726 11631 +1 C22H41NO2 [M + H]+ C22H42NO2+ Fatty acids 1.000 Fatty amides 0.999 N-acyl ethanolamines (endocannabinoids) 0.999 Lipids and lipid-like molecules 0.959 Fatty Acyls 0.971 Fatty amides 0.955 N-acyl amines 0.941 N-acyl amines 0.941 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acylethanolamines; Secondary carboxylic acid amides; Carbonyl compounds; 1,2-aminoalcohols; Amines; Alkanolamines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 352.321 867 14.451 731135954034661726 731118043500815074 11632 +1 C23H39NO [M + H]+ C23H40NO+ Fatty acids 0.897 Fatty amides 0.811 N-acyl amines 0.859 Organoheterocyclic compounds 0.776 Piperidines 0.541 N-acylpiperidines 0.653 N-acylpiperidines 0.653 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 346.311 867 14.453 731136037354511513 731118043538563814 11633 +1 C32H46N2O2 [M + H]+ C32H47N2O2+ Alkaloids 0.497 Pseudoalkaloids (transamidation) 0.190 Steroidal alkaloids 0.239 Benzenoids 0.973 Phenols 0.781 1-hydroxy-2-unsubstituted benzenoids 0.764 1-hydroxy-2-unsubstituted benzenoids 0.764 Organic compounds; Organoheterocyclic compounds; Phenols; Pyrrolidines; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 491.364 867 14.458 731135965623523841 731118043588895466 11634 +1 C34H60O5 [M + H]+ C34H61O5+ Terpenoids 0.397 Diterpenoids 0.105 Prenyl quinone meroterpenoids 0.040 Benzenoids 0.771 Benzenoids 0.771 Organic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 549.450 868 14.458 731135958220577151 731118043626644206 11635 +1 C34H68N2O2 [M + H]+ C34H69N2O2+ Fatty acids 0.998 Fatty amides 0.994 N-acyl amines 0.809 Lipids and lipid-like molecules 0.994 Fatty Acyls 0.992 Fatty amides 0.994 N-acyl amines 0.966 N-acyl amines 0.966 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 537.536 868 14.459 731135958539344266 731118043672781554 11636 +1 C33H53NO2 [M + H]+ C33H54NO2+ Terpenoids 0.440 Pseudoalkaloids (transamidation) 0.512 Steroidal alkaloids 0.736 Lipids and lipid-like molecules 0.816 Steroids and steroid derivatives 0.637 Steroids and steroid derivatives 0.637 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Steroids and steroid derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Secondary alcohols; Carbonyl compounds; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 496.416 868 14.459 731135958992329101 731118043710530294 11637 +1 C20H33NO [M + H]+ C20H34NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.999 Lipids and lipid-like molecules 0.983 Fatty Acyls 0.983 Fatty amides 0.976 N-acyl amines 0.979 N-acyl amines 0.979 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 304.264 868 14.459 731135962574264794 731118043806999294 11639 +1 C19H29NO [M + H]+ C19H30NO+ Alkaloids 0.896 Lysine alkaloids 0.904 Piperidine alkaloids 0.914 Organoheterocyclic compounds 0.963 Piperidines 0.951 N-acylpiperidines 0.904 N-acylpiperidines 0.904 Organic compounds; Organoheterocyclic compounds; Phenols; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 288.233 868 14.461 731135959889910206 731118043848942338 11640 +1 C36H75N3O2 [M + H]+ C36H76N3O2+ Fatty acids 0.999 Fatty amides 0.998 N-acyl amines 0.952 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.562 Amino acids and derivatives 0.560 Amino acids and derivatives 0.560 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 582.594 868 14.462 731135960124791235 731118043903468294 11641 +1 C30H57N3O2 [M + H]+ C30H58N3O2+ Amino acids and Peptides 0.445 Linear polyketides 0.098 Open-chain polyketides 0.182 Organic acids and derivatives 0.989 Carboxylic acids and derivatives 0.973 Amino acids, peptides, and analogues 0.679 Amino acids and derivatives 0.673 Amino acids and derivatives 0.673 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 492.453 868 14.463 731135961672489429 731118043945411338 11642 +1 C28H50N2O2 [M + H]+ C28H51N2O2+ Fatty acids 0.518 Fatty amides 0.628 N-acyl amines 0.560 Lipids and lipid-like molecules 0.937 Steroids and steroid derivatives 0.590 Steroids and steroid derivatives 0.590 Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 447.395 868 14.465 731135964621085167 731118043991548686 11643 +1 C23H31NO [M + H]+ C23H32NO+ Amino acids and Peptides 0.147 Phenylpropanoids (C6-C3) 0.073 Cinnamic acid amides 0.072 Organoheterocyclic compounds 0.660 Pyrrolidines 0.685 N-acylpyrrolidines 0.547 N-acylpyrrolidines 0.547 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 338.248 868 14.465 731135976864258644 731118044033491730 11644 +1 C26H39NO4 [M + H]+ C26H40NO4+ Alkaloids 0.464 Lysine alkaloids 0.326 Piperidine alkaloids 0.532 Lipids and lipid-like molecules 0.718 Fatty Acyls 0.764 Fatty amides 0.688 N-acyl amines 0.721 N-acyl amines 0.721 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 430.296 868 14.465 731135975933123138 731118044075434774 11645 +1 C26H39NO4 [M + Na]+ C26H39NNaO4+ Alkaloids 0.724 Lysine alkaloids 0.327 Piperidine alkaloids 0.551 Lipids and lipid-like molecules 0.679 Fatty Acyls 0.657 Fatty amides 0.657 N-acyl amines 0.701 N-acyl amines 0.701 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 452.278 868 14.466 731135977443072610 731118044113183514 11646 +1 C18H33NO [M + H]+ C18H34NO+ Fatty acids 1.000 Fatty amides 1.000 N-acyl amines 0.997 Lipids and lipid-like molecules 0.991 Fatty Acyls 0.991 Fatty amides 0.986 N-acyl amines 0.983 N-acyl amines 0.983 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 280.264 868 14.466 731136176903201529 731118044150932254 11647 +1 C42H48N2O8 [M + H]+ C42H49N2O8+ Alkaloids 0.935 Lysine alkaloids 0.474 Piperidine alkaloids 0.717 Benzenoids 0.999 Benzene and substituted derivatives 0.943 Methoxybenzenes 0.941 Dimethoxybenzenes 0.668 Dimethoxybenzenes 0.668 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 709.349 868 14.467 731136011253357465 731118044197069602 11648 +1 C26H35NO4 [M + H]+ C26H36NO4+ Alkaloids 0.917 Lysine alkaloids 0.848 Piperidine alkaloids 0.952 Organoheterocyclic compounds 0.991 Piperidines 0.920 N-acylpiperidines 0.906 N-acylpiperidines 0.906 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 426.264 868 14.468 731135989644303049 731118044276761386 11650 +1 C44H49NO12 [M + H]+ C44H50NO12+ Polyketides 0.794 Macrolides 0.594 Ansa macrolides 0.212 Benzenoids 0.966 Benzene and substituted derivatives 0.705 Benzoic acids and derivatives 0.583 Benzoic acids and derivatives 0.583 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 784.335 868 14.468 731136058531552573 731118044234818342 11649 +1 C26H35NO4 [M + Na]+ C26H35NNaO4+ Alkaloids 0.989 Tyrosine alkaloids 0.879 Isoquinoline alkaloids 0.775 Organoheterocyclic compounds 0.936 Tetrahydroisoquinolines 0.611 Tetrahydroisoquinolines 0.611 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Phenol ethers; Benzenoids; Tetrahydroisoquinolines; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 448.246 868 14.469 731135990420249312 731118044318704430 11651 +1 C33H65N5O7 [M + H]+ C33H66N5O7+ Amino acids and Peptides 0.986 Oligopeptides 0.985 Cyclic peptides 0.899 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.995 Amino acids, peptides, and analogues 0.956 Peptides 0.740 Oligopeptides 0.601 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Macrolactams; Lactams; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Oligopeptides; Chemical entities 644.495 868 14.474 731136002042665813 731118044356453170 11652 +1 C20H37NO2 [M + H]+ C20H38NO2+ Fatty acids 0.998 Fatty amides 0.992 N-acyl ethanolamines (endocannabinoids) 0.995 Lipids and lipid-like molecules 0.830 Fatty Acyls 0.799 Fatty amides 0.788 N-acyl amines 0.732 N-acyl amines 0.732 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acylethanolamines; Secondary carboxylic acid amides; Carbonyl compounds; 1,2-aminoalcohols; Amines; Alkanolamines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 324.290 869 14.476 731135977145277024 731118044398396214 11653 +1 C21H39NO2S [M + H]+ C21H40NO2S+ Fatty acids 0.985 Fatty amides 0.867 N-acyl amines 0.542 Lipids and lipid-like molecules 0.804 Fatty Acyls 0.746 Fatty amides 0.587 Fatty amides 0.587 Organic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Sulfoxides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Sulfinyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 370.278 869 14.477 731136021193858053 731118044440339258 11654 +1 C20H37NO2 [M + Na]+ C20H37NNaO2+ Fatty acids 0.980 Fatty amides 0.856 N-acyl ethanolamines (endocannabinoids) 0.597 Lipids and lipid-like molecules 0.851 Fatty Acyls 0.737 Fatty amides 0.665 N-acyl amines 0.641 N-acyl amines 0.641 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 346.272 869 14.478 731136037434203299 731118044478087998 11655 +1 C18H31NO [M + H]+ C18H32NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.996 Lipids and lipid-like molecules 0.982 Fatty Acyls 0.981 Fatty amides 0.972 N-acyl amines 0.974 N-acyl amines 0.974 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 278.248 869 14.479 731136003032521565 731118044520031042 11656 +2 C25H22N4O2 [M + H]+ C25H23N4O2+ Alkaloids 0.817 Tryptophan alkaloids 0.128 Isoquinoline alkaloids 0.049 Benzenoids 0.994 Phenol ethers 0.678 Phenol ethers 0.678 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Alkyl aryl ethers; Ethers; Organonitrogen compounds; Organooxygen compounds; Azoles; Diazines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 411.184 869 14.481 731135984208485021 731118044561974086 11657 +1 C37H55NO [M + H]+ C37H56NO+ Alkaloids 0.785 Pseudoalkaloids (transamidation) 0.689 Steroidal alkaloids 0.545 Benzenoids 0.886 Benzene and substituted derivatives 0.507 Benzene and substituted derivatives 0.507 Organic compounds; Organoheterocyclic compounds; Ketones; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 530.436 869 14.487 731135985282226868 731118044603917130 11658 +1 C24H35NO3 [M + H]+ C24H36NO3+ Alkaloids 0.786 Lysine alkaloids 0.855 Piperidine alkaloids 0.905 Organoheterocyclic compounds 1.000 Benzodioxoles 0.996 Benzodioxoles 0.996 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 386.270 869 14.490 731135992861334259 731118044645860174 11659 +1 C28H40O4 [M + Na]+ C28H40NaO4+ Fatty acids 0.994 Glycerolipids 0.940 Monoacylglycerols 0.346 Lipids and lipid-like molecules 0.994 Fatty Acyls 0.986 Lineolic acids and derivatives 0.624 Lineolic acids and derivatives 0.624 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Glycerolipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Lineolic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 463.283 869 14.491 731137176674289787 731118044687803218 11660 +1 C19H31NO [M + H]+ C19H32NO+ Alkaloids 0.665 Lysine alkaloids 0.837 Piperidine alkaloids 0.823 Organoheterocyclic compounds 0.943 Piperidines 0.934 N-acylpiperidines 0.925 N-acylpiperidines 0.925 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 290.248 869 14.491 731135994111236873 731118044725551958 11661 +1 C23H39NO2 [M + H]+ C23H40NO2+ Fatty acids 0.999 Fatty amides 0.985 N-acyl amines 0.917 Lipids and lipid-like molecules 0.982 Fatty Acyls 0.975 Fatty amides 0.975 N-acyl amines 0.966 N-acyl amines 0.966 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 362.306 870 14.495 731137181489350824 731118044767495002 11662 +1 C26H35NO3 [M + Na]+ C26H35NNaO3+ Alkaloids 0.955 Pseudoalkaloids (transamidation) 0.901 Isoquinoline alkaloids 0.265 Organic nitrogen compounds 1.000 Organonitrogen compounds 1.000 Amines 0.607 Aralkylamines 0.572 Aralkylamines 0.572 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Piperidines; Organonitrogen compounds; Organooxygen compounds; Secondary alcohols; 1,2-aminoalcohols; Benzenoids; Amines; Aralkylamines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 432.252 870 14.496 731137182747642069 731118044805243742 11663 +1 C21H36O3 [M + H]+ C21H37O3+ Fatty acids 0.935 Glycerolipids 0.166 Monoacylglycerols 0.209 Lipids and lipid-like molecules 0.910 Fatty Acyls 0.798 Fatty Acyls 0.798 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Dialkyl ethers; Carboxylic acid esters; Carbonyl compounds; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 337.274 870 14.498 731135978370013801 731118044847186786 11664 +1 C37H55NO2 [M + H]+ C37H56NO2+ Terpenoids 0.496 Meroterpenoids 0.376 Prenyl quinone meroterpenoids 0.489 Organic oxygen compounds 0.998 Organooxygen compounds 0.997 Ethers 0.578 Alkyl aryl ethers 0.672 Alkyl aryl ethers 0.672 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzenoids; Amines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 546.431 870 14.499 731135979124988529 731118044884935526 11665 +1 C36H55NO [M + H]+ C36H56NO+ Alkaloids 0.734 Pseudoalkaloids (transamidation) 0.373 Piperidine alkaloids 0.401 Organic nitrogen compounds 1.000 Organonitrogen compounds 1.000 Amines 0.978 Aralkylamines 0.654 Aralkylamines 0.654 Organic compounds; Organoheterocyclic compounds; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 518.436 870 14.499 731136037929131174 731118044922684266 11666 +1 C20H29NO [M + H]+ C20H30NO+ Alkaloids 0.192 Ornithine alkaloids 0.088 Cinnamic acid amides 0.085 Organoheterocyclic compounds 0.939 Pyrrolidines 0.929 N-acylpyrrolidines 0.736 N-acylpyrrolidines 0.736 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 300.233 870 14.500 731136001585486666 731118044960433006 11667 +1 C23H43O7P [M - H2O + H]+ C23H42O6P+ Fatty acids 1.000 Glycerophospholipids 1.000 Glycerophosphates 0.702 Lipids and lipid-like molecules 0.995 Glycerophospholipids 0.994 Glycerophospholipids 0.994 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Organic phosphoric acids and derivatives; Phosphate esters; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Alkyl phosphates; Dialkyl phosphates; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 445.272 870 14.503 731135982002281077 731118045014958962 11668 +1 C30H38O4 [M + Na]+ C30H38NaO4+ Fatty acids 0.999 Glycerolipids 0.997 Diacylglycerols 0.982 Lipids and lipid-like molecules 0.997 Fatty Acyls 0.985 Lineolic acids and derivatives 0.645 Lineolic acids and derivatives 0.645 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Glycerolipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Lineolic acids and derivatives; Carboxylic acid derivatives; Diacylglycerols; Carboxylic acid esters; 1,2-diacylglycerols; Carbonyl compounds; Diradylglycerols; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 485.265 870 14.503 731135994128014094 731118045056902006 11669 +1 C26H35NO3 [M + H]+ C26H36NO3+ Fatty acids 0.152 Fatty amides 0.232 Piperidine alkaloids 0.295 Lipids and lipid-like molecules 0.828 Fatty Acyls 0.840 Fatty amides 0.792 N-acyl amines 0.774 N-acyl amines 0.774 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 410.270 870 14.505 731135997856750383 731118045111427962 11670 +1 C37H57NO2 [M + H]+ C37H58NO2+ Terpenoids 0.390 Meroterpenoids 0.186 Isoquinoline alkaloids 0.336 Benzenoids 0.931 Benzenoids 0.931 Organic compounds; Organonitrogen compounds; Organooxygen compounds; Benzenoids; Amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 548.447 870 14.506 731136003787496289 731118045157565310 11671 +1 C36H35NO7 [M + H]+ C36H36NO7+ Alkaloids 0.715 Lysine alkaloids 0.371 Piperidine alkaloids 0.759 Organoheterocyclic compounds 0.998 Benzodioxoles 0.964 Benzodioxoles 0.964 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 594.249 870 14.508 731135996678150948 731118045195314050 11672 +1 C41H46N2O7 [M + Na]+ C41H46N2NaO7+ Alkaloids 0.960 Tyrosine alkaloids 0.942 Isoquinoline alkaloids 0.823 Organoheterocyclic compounds 0.971 Piperidines 0.881 Phenylpiperidines 0.602 Phenylpiperidines 0.602 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Phenylpiperidines; Organooxygen compounds; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 701.320 870 14.508 731136007973411713 731118045279200138 11674 +1 C41H46N2O7 [M + H]+ C41H47N2O7+ Alkaloids 0.970 Lysine alkaloids 0.884 Piperidine alkaloids 0.985 Organoheterocyclic compounds 1.000 Benzodioxoles 0.995 Benzodioxoles 0.995 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 679.338 870 14.508 731136008183126924 731118045237257094 11673 +1 C19H35NO2 [M + H]+ C19H36NO2+ Fatty acids 0.997 Fatty amides 0.972 N-acyl ethanolamines (endocannabinoids) 0.679 Lipids and lipid-like molecules 0.873 Fatty Acyls 0.862 Fatty amides 0.843 N-acyl amines 0.832 N-acyl amines 0.832 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 310.275 871 14.510 731136004232092519 731118045321143182 11675 +4 C24H45NO5 [M + Na]+ C24H45NNaO5+ Fatty acids 0.997 Fatty amides 0.949 N-acyl amines 0.864 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.977 Amino acids and derivatives 0.976 N-acyl-alpha amino acids 0.867 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Branched fatty acids; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; N-acyl-alpha amino acids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 450.320 871 14.510 731136005637184366 731118045367280530 11676 +1 C26H33NO3 [M + H]+ C26H34NO3+ Alkaloids 0.639 Lysine alkaloids 0.919 Piperidine alkaloids 0.962 Organoheterocyclic compounds 1.000 Benzodioxoles 0.994 Benzodioxoles 0.994 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 408.254 871 14.510 731136015162448815 731118045413417878 11677 +1 C27H34O [M + H]+ C27H35O+ Terpenoids 1.000 Carotenoids (C40) 0.730 Apocarotenoids (β-) 0.521 Lipids and lipid-like molecules 0.989 Prenol lipids 0.984 Prenol lipids 0.984 Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Organooxygen compounds; Carbonyl compounds; Alpha,beta-unsaturated aldehydes; Enals; Alpha,beta-unsaturated carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 375.269 871 14.510 731136189091849144 731118045463749530 11678 +1 C19H38N2O2 [M + H]+ C19H39N2O2+ Fatty acids 0.999 Fatty amides 0.998 N-acyl amines 0.917 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.998 Amino acids, peptides, and analogues 0.591 Amino acids and derivatives 0.591 Amino acids and derivatives 0.591 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 327.301 871 14.511 731135998271986489 731118045509886878 11679 +1 C31H61N5O6 [M + H]+ C31H62N5O6+ Amino acids and Peptides 0.876 Oligopeptides 0.989 Cyclic peptides 0.661 Organic acids and derivatives 0.989 Carboxylic acids and derivatives 0.977 Amino acids, peptides, and analogues 0.912 Peptides 0.625 Peptides 0.625 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Macrolactams; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 600.469 871 14.513 731136053754240275 731118045556024226 11680 +1 C20H31NO [M + H]+ C20H32NO+ Fatty acids 0.905 Fatty amides 0.877 N-acyl amines 0.763 Lipids and lipid-like molecules 0.697 Fatty Acyls 0.607 Fatty amides 0.596 N-acyl amines 0.615 N-acyl amines 0.615 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 302.248 871 14.514 731136054416940317 731118045602161574 11681 +1 C34H42N2O4 [M + H]+ C34H43N2O4+ Alkaloids 0.353 Flavonoids 0.059 Piperidine alkaloids 0.079 Organoheterocyclic compounds 0.988 Benzopyrans 0.517 1-benzopyrans 0.524 1-benzopyrans 0.524 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Pyrrolidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; 1-benzopyrans; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 543.323 871 14.515 731136152911782308 731118045644104618 11682 +2 C35H42N4O7 [M + Na]+ C35H42N4NaO7+ Alkaloids 0.930 Tryptophan alkaloids 0.990 Aspidosperma type 0.159 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.997 Amino acids, peptides, and analogues 0.911 Amino acids and derivatives 0.910 Alpha amino acids and derivatives 0.509 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrroles; Alcohols and polyols; Indoles and derivatives; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Tertiary alcohols; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Indoles; Methyl esters; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 653.298 871 14.516 731136048502971612 731118045719602098 11684 +1 C32H67N5O [M + H]+ C32H68N5O+ Fatty acids 0.971 Fatty amides 0.828 Polyamines 0.367 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.994 Amino acids, peptides, and analogues 0.808 Amino acids and derivatives 0.805 Amino acids and derivatives 0.805 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Primary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 538.540 871 14.517 731136006031448951 731118045761545142 11685 +1 C35H44N2O4 [M + H]+ C35H45N2O4+ Alkaloids 0.940 Lysine alkaloids 0.703 Piperidine alkaloids 0.916 Organoheterocyclic compounds 1.000 Benzodioxoles 0.978 Benzodioxoles 0.978 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 557.338 871 14.518 731136067134070111 731118045799293882 11686 +1 C37H50N2O5 [M + H]+ C37H51N2O5+ Amino acids and Peptides 0.292 Linear polyketides 0.430 Open-chain polyketides 0.448 Lipids and lipid-like molecules 0.816 Fatty Acyls 0.446 Fatty amides 0.414 N-acyl amines 0.527 N-acyl amines 0.527 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 603.380 871 14.518 731136018354314201 731118045837042622 11687 +1 C23H29NO2 [M + Na]+ C23H29NNaO2+ Alkaloids 0.857 Pseudoalkaloids (transamidation) 0.170 Quinoline alkaloids 0.088 Benzenoids 0.973 Benzene and substituted derivatives 0.748 Benzene and substituted derivatives 0.748 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 374.210 871 14.521 731136049656405235 731118045874791362 11688 +1 C23H29NO2 [M + H]+ C23H30NO2+ Alkaloids 0.985 Nicotinic acid alkaloids 0.912 Pyridine alkaloids 0.912 Organoheterocyclic compounds 0.989 Quinolines and derivatives 0.394 Quinolones and derivatives 0.631 Quinolones and derivatives 0.631 Organic compounds; Organoheterocyclic compounds; Quinolones and derivatives; Pyridines and derivatives; Alkyl aryl ethers; Lactams; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Pyridinones; Hydropyridines; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 352.227 871 14.521 731136067373145451 731118045912540102 11689 +1 C21H37NO2 [M + H]+ C21H38NO2+ Fatty acids 0.988 Fatty amides 0.930 N-acyl ethanolamines (endocannabinoids) 0.478 Lipids and lipid-like molecules 0.834 Fatty Acyls 0.799 Fatty amides 0.747 N-acyl amines 0.762 N-acyl amines 0.762 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 336.290 871 14.522 731136095781166810 731118045954483146 11690 +1 C24H33NO3 [M + H]+ C24H34NO3+ Alkaloids 0.859 Lysine alkaloids 0.918 Piperidine alkaloids 0.968 Organoheterocyclic compounds 1.000 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 384.254 871 14.523 731136023098072114 731118046034174930 11692 +1 C48H70N2O6 [M + H]+ C48H71N2O6+ Alkaloids 0.230 Linear polyketides 0.249 Piperidine alkaloids 0.056 Organic acids and derivatives 0.974 Carboxylic acids and derivatives 0.940 Amino acids, peptides, and analogues 0.611 Amino acids and derivatives 0.605 Amino acids and derivatives 0.605 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 771.531 872 14.526 731136019130260465 731118046071923670 11693 +1 C41H50N2O7 [M + Na]+ C41H50N2NaO7+ Alkaloids 0.937 Lysine alkaloids 0.662 Piperidine alkaloids 0.890 Organoheterocyclic compounds 0.999 Benzodioxoles 0.956 Benzodioxoles 0.956 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 705.354 872 14.532 731136053691325704 731118046122255322 11694 +1 C22H33NO [M + H]+ C22H34NO+ Fatty acids 0.921 Fatty amides 0.895 N-acyl amines 0.550 Lipids and lipid-like molecules 0.657 Fatty Acyls 0.527 Fatty amides 0.570 N-acyl amines 0.556 N-acyl amines 0.556 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 328.264 872 14.534 731136007348460409 731118046206141410 11696 +1 C41H44N2O6 [M + Na]+ C41H44N2NaO6+ Alkaloids 0.511 Tyrosine alkaloids 0.436 Chalcones 0.233 Organic acids and derivatives 0.901 Carboxylic acids and derivatives 0.827 Amino acids, peptides, and analogues 0.658 Amino acids and derivatives 0.658 Amino acids and derivatives 0.658 Organic compounds; Amino acids, peptides, and analogues; Ketones; Alkyl aryl ethers; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Diphenylmethanes; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 683.310 872 14.535 731136015439272890 731118046285833194 11698 +1 C19H34FNO2 [M + Na]+ C19H34FNNaO2+ Fatty acids 0.982 Fatty amides 0.960 N-acyl ethanolamines (endocannabinoids) 0.671 Lipids and lipid-like molecules 0.859 Fatty Acyls 0.807 Fatty amides 0.853 N-acyl amines 0.834 N-acyl amines 0.834 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Alkyl fluorides; Carboxylic acid derivatives; N-acyl amines; Organofluorides; Secondary carboxylic acid amides; Carbonyl compounds; Alkyl halides; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 350.246 872 14.535 731136016768867280 731118046369719282 11700 +1 C41H44N2O6 [M + H]+ C41H45N2O6+ Alkaloids 0.984 Lysine alkaloids 0.917 Piperidine alkaloids 0.977 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 661.328 872 14.535 731136021567151122 731118046248084454 11697 +1 C44H50N2O8 [M + H]+ C44H51N2O8+ Alkaloids 0.892 Tyrosine alkaloids 0.283 Piperidine alkaloids 0.251 Benzenoids 1.000 Benzene and substituted derivatives 0.968 Methoxybenzenes 0.927 Dimethoxybenzenes 0.571 Dimethoxybenzenes 0.571 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 735.364 872 14.535 731136081713471002 731118046327776238 11699 +1 C46H70N2O4 [M + H]+ C46H71N2O4+ Alkaloids 0.444 Pseudoalkaloids (transamidation) 0.333 Steroidal alkaloids 0.385 Lipids and lipid-like molecules 0.864 Steroids and steroid derivatives 0.784 Steroids and steroid derivatives 0.784 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Secondary alcohols; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 715.542 872 14.537 731136019520330746 731118046411662326 11701 +1 C24H37NO3 [M + H]+ C24H38NO3+ Fatty acids 0.733 Fatty amides 0.742 N-acyl amines 0.219 Lipids and lipid-like molecules 0.944 Fatty Acyls 0.958 Fatty amides 0.949 N-acyl amines 0.918 N-acyl amines 0.918 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 388.285 872 14.537 731136022540229671 731118046453605370 11702 +1 C26H44N2O3 [M + H]+ C26H45N2O3+ Fatty acids 0.951 Fatty amides 0.961 N-acyl amines 0.653 Lipids and lipid-like molecules 0.982 Fatty Acyls 0.984 Fatty amides 0.989 N-acyl amines 0.980 N-acyl amines 0.980 Organic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 433.343 873 14.543 731136025253944392 731118046495548414 11703 +1 C32H42O6 [M + H]+ C32H43O6+ Terpenoids 0.662 Linear polyketides 0.205 Open-chain polyketides 0.142 Lipids and lipid-like molecules 0.809 Prenol lipids 0.566 Prenol lipids 0.566 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 523.306 873 14.544 731136042844855479 731118046537491458 11704 +1 C33H46O7 [M + H]+ C33H47O7+ Terpenoids 0.708 Steroids 0.147 Ergostane steroids 0.184 Lipids and lipid-like molecules 0.839 Lipids and lipid-like molecules 0.839 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 555.332 873 14.544 731136061010386248 731118046579434502 11705 +1 C35H53NO7 [M + H]+ C35H54NO7+ Polyketides 0.594 Macrolides 0.706 Open-chain polyketides 0.726 Phenylpropanoids and polyketides 0.450 Macrolides and analogues 0.578 Macrolides and analogues 0.578 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Ketones; Alcohols and polyols; Macrolides and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 600.391 873 14.544 731136066572033363 731118046663320590 11707 +1 C33H49NO7 [M + H]+ C33H50NO7+ Polyketides 0.642 Macrolides 0.764 Open-chain polyketides 0.766 Phenylpropanoids and polyketides 0.400 Macrolides and analogues 0.635 Macrolides and analogues 0.635 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Ketones; Alcohols and polyols; Macrolides and analogues; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Dialkyl ethers; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 572.359 873 14.544 731136084754341455 731118046621377546 11706 +1 C25H37NO3 [M + H]+ C25H38NO3+ Fatty acids 0.402 Fatty amides 0.387 Piperidine alkaloids 0.130 Lipids and lipid-like molecules 0.922 Fatty Acyls 0.942 Fatty amides 0.909 N-acyl amines 0.861 N-acyl amines 0.861 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 400.285 873 14.546 731136028710050910 731118046701069330 11708 +1 C33H46O7 [M + Na]+ C33H46NaO7+ Terpenoids 0.662 Triterpenoids 0.366 Limonoids 0.015 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.720 Alkyl aryl ethers 0.640 Alkyl aryl ethers 0.640 Organic compounds; Lipids and lipid-like molecules; Ketones; Alkyl aryl ethers; Ethers; Prenol lipids; Organic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 577.315 873 14.548 731136025031646269 731118046743012374 11709 +1 C35H33NO6 [M + H]+ C35H34NO6+ Alkaloids 0.971 Lysine alkaloids 0.956 Piperidine alkaloids 0.993 Organoheterocyclic compounds 1.000 Benzodioxoles 0.990 Benzodioxoles 0.990 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 564.239 873 14.548 731136030941420656 731118046780761114 11710 +1 C40H44N2O6 [M + Na]+ C40H44N2NaO6+ Alkaloids 0.798 Tyrosine alkaloids 0.428 Isoquinoline alkaloids 0.285 Organic acids and derivatives 0.944 Carboxylic acids and derivatives 0.929 Amino acids, peptides, and analogues 0.724 Amino acids and derivatives 0.723 Amino acids and derivatives 0.723 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alcohols and polyols; Benzoic acids and derivatives; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 671.310 873 14.548 731136068207811958 731118046864647202 11712 +1 C40H44N2O6 [M + H]+ C40H45N2O6+ Alkaloids 0.986 Lysine alkaloids 0.974 Piperidine alkaloids 0.995 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 649.328 873 14.548 731136077749853624 731118046826898462 11711 +1 C29H57N5O5 [M + H]+ C29H58N5O5+ Amino acids and Peptides 0.784 Oligopeptides 0.565 Cyclic peptides 0.175 Organic acids and derivatives 0.980 Carboxylic acids and derivatives 0.939 Amino acids, peptides, and analogues 0.647 Amino acids and derivatives 0.630 Alpha amino acids and derivatives 0.593 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Ureas; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 556.443 873 14.551 731136026654841938 731118046914978854 11713 +1 C15H24O [M - H2O + H]+ C15H23+ Terpenoids 0.996 Sesquiterpenoids 0.956 Caryophyllane sesquiterpenoids 0.154 Lipids and lipid-like molecules 0.857 Prenol lipids 0.864 Sesquiterpenoids 0.639 Sesquiterpenoids 0.639 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 203.180 873 14.552 731136028038962265 731118046956921898 11714 +1 C32H46N2O2 [M + H]+ C32H47N2O2+ Alkaloids 0.679 Pseudoalkaloids (transamidation) 0.412 Steroidal alkaloids 0.395 Lipids and lipid-like molecules 0.542 Steroids and steroid derivatives 0.723 Azasteroids and derivatives 0.500 Azasteroids and derivatives 0.500 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Ethers; Steroids and steroid derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Trialkylamines; Benzene and substituted derivatives; Azasteroids and derivatives; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 491.364 874 14.560 731136069801647506 731118047003059246 11715 +1 C20H33NO [M + H]+ C20H34NO+ Fatty acids 1.000 Fatty amides 1.000 N-acyl amines 0.999 Lipids and lipid-like molecules 0.985 Fatty Acyls 0.985 Fatty amides 0.978 N-acyl amines 0.979 N-acyl amines 0.979 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 304.264 874 14.561 731136031683812476 731118047045002290 11716 +1 C16H23NO [M + H]+ C16H24NO+ Alkaloids 0.702 Lysine alkaloids 0.513 Indolizidine alkaloids 0.237 Benzenoids 0.751 Benzene and substituted derivatives 0.650 Benzene and substituted derivatives 0.650 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 246.185 874 14.564 731136068329446785 731118047191802934 11717 +1 C33H55NO2 [M + H]+ C33H56NO2+ Alkaloids 0.960 Pseudoalkaloids (transamidation) 0.955 Steroidal alkaloids 0.980 Lipids and lipid-like molecules 0.661 Steroids and steroid derivatives 0.860 Steroidal alkaloids 0.654 Steroidal alkaloids 0.654 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Piperidines; Steroids and steroid derivatives; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Cyclic alcohols and derivatives; Hydroxysteroids; Secondary alcohols; Trialkylamines; Azasteroids and derivatives; Amines; Tertiary amines; Steroidal alkaloids; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 498.431 874 14.571 731136032132603008 731118047237940282 11718 +1 C42H46N2O7 [M + Na]+ C42H46N2NaO7+ Alkaloids 0.573 Tyrosine alkaloids 0.687 Isoquinoline alkaloids 0.398 Organic acids and derivatives 0.903 Carboxylic acids and derivatives 0.883 Amino acids, peptides, and analogues 0.504 Amino acids and derivatives 0.504 Amino acids and derivatives 0.504 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 713.320 874 14.572 731136039313251498 731118047279883326 11719 +1 C18H35NO [M + H]+ C18H36NO+ Fatty acids 1.000 Fatty amides 1.000 Primary amides 0.999 Lipids and lipid-like molecules 0.889 Fatty Acyls 0.900 Fatty amides 0.880 Fatty amides 0.880 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Primary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 282.280 874 14.573 731136054614072609 731118047321826370 11720 +1 C42H46N2O7 [M + H]+ C42H47N2O7+ Alkaloids 0.763 Lysine alkaloids 0.772 Piperidine alkaloids 0.937 Organoheterocyclic compounds 0.999 Benzodioxoles 0.978 Benzodioxoles 0.978 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 691.338 875 14.575 731136043956346050 731118047359575110 11721 +1 C19H33NO [M + H]+ C19H34NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.996 Lipids and lipid-like molecules 0.980 Fatty Acyls 0.979 Fatty amides 0.973 N-acyl amines 0.972 N-acyl amines 0.972 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 292.264 875 14.577 731136045629873357 731118047401518154 11722 +1 C26H54NO7P [M + H]+ C26H55NO7P+ Fatty acids 0.998 Glycerophospholipids 1.000 Glycerophosphocholines 0.999 Lipids and lipid-like molecules 0.976 Glycerophospholipids 0.997 Glycerophosphocholines 0.993 Lysophosphatidylcholines 0.945 1-acyl-sn-glycero-3-phosphocholines 0.947 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Phosphocholines; Lysophosphatidylcholines; 1-acyl-sn-glycero-3-phosphocholines; Secondary alcohols; Carbonyl compounds; Glycerophosphocholines; Amines; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 524.372 875 14.583 731136039829150901 731118047439266894 11723 +1 C27H53N5O4 [M + H]+ C27H54N5O4+ Alkaloids 0.455 Ornithine alkaloids 0.104 Pyridine alkaloids 0.055 Organic nitrogen compounds 0.998 Organonitrogen compounds 0.995 Amines 0.690 Amines 0.690 Organic compounds; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 512.416 875 14.583 731136046837832917 731118047477015634 11724 +1 C28H40O4 [M + Na]+ C28H40NaO4+ Fatty acids 0.993 Glycerolipids 0.857 Monoacylglycerols 0.254 Lipids and lipid-like molecules 0.994 Fatty Acyls 0.987 Lineolic acids and derivatives 0.635 Lineolic acids and derivatives 0.635 Organic compounds; Lipids and lipid-like molecules; Ketones; Glycerolipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Lineolic acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 463.283 875 14.583 731136052932156670 731118047514764374 11725 +1 C19H19NO3 [M + H]+ C19H20NO3+ Alkaloids 0.647 Lysine alkaloids 0.542 Piperidine alkaloids 0.794 Organoheterocyclic compounds 0.994 Piperidines 0.963 N-acylpiperidines 0.795 N-acylpiperidines 0.795 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 310.144 875 14.584 731136048989510886 731118047569290330 11726 +1 C25H33NO3 [M + K]+ C25H33KNO3+ Alkaloids 0.222 Linear polyketides 0.142 Open-chain polyketides 0.106 Lipids and lipid-like molecules 0.565 Fatty Acyls 0.427 Fatty amides 0.463 N-acyl amines 0.573 N-acyl amines 0.573 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 434.210 875 14.587 731136056333737251 731118047602844766 11727 +1 C36H75N3O2 [M + H]+ C36H76N3O2+ Fatty acids 0.995 Fatty amides 0.973 N-acyl amines 0.562 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.997 Amino acids, peptides, and analogues 0.612 Amino acids and derivatives 0.608 Amino acids and derivatives 0.608 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 582.594 875 14.587 731136049425718513 731118047657370722 11728 +1 C22H36N2O3 [M + Na]+ C22H36N2NaO3+ Alkaloids 0.986 Lysine alkaloids 0.992 Piperidine alkaloids 0.996 Organoheterocyclic compounds 1.000 Benzodioxoles 0.993 Benzodioxoles 0.993 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 399.263 876 14.594 731136057516530992 731118047699313766 11729 +2 C38H58O4 [M + Na]+ C38H58NaO4+ Terpenoids 1.000 Carotenoids (C40) 0.995 Carotenoids (C40, β-β) 0.742 Lipids and lipid-like molecules 0.989 Prenol lipids 0.995 Tetraterpenoids 0.930 Carotenoids 0.904 Xanthophylls 0.914 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 601.422 876 14.595 731136070472736157 731118047770616938 11730 +1 C34H68N2O2 [M + H]+ C34H69N2O2+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.923 Lipids and lipid-like molecules 0.994 Fatty Acyls 0.994 Fatty amides 0.994 N-acyl amines 0.973 N-acyl amines 0.973 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 537.536 876 14.596 731136056459566382 731118047892251762 11732 +1 C25H33NO3 [M + H]+ C25H34NO3+ Alkaloids 0.998 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 396.254 876 14.596 731136080807501325 731118047955166326 11733 +1 C28H55N7O7 [M + H]+ C28H56N7O7+ Amino acids and Peptides 0.876 Oligopeptides 0.731 Cyclic peptides 0.585 Organic acids and derivatives 0.991 Carboxylic acids and derivatives 0.976 Amino acids, peptides, and analogues 0.728 Peptides 0.575 Peptides 0.575 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Primary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 602.426 876 14.597 731136069210250630 731118048085189758 11736 +1 C37H55NO [M + H]+ C37H56NO+ Alkaloids 0.459 Pseudoalkaloids (transamidation) 0.682 Steroidal alkaloids 0.621 Benzenoids 0.911 Benzenoids 0.911 Organic compounds; Lipids and lipid-like molecules; Ketones; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 530.436 876 14.597 731136071634558376 731118049154737282 11737 +1 C31H41NO3 [M + H]+ C31H42NO3+ Alkaloids 0.636 Lysine alkaloids 0.565 Piperidine alkaloids 0.898 Organoheterocyclic compounds 0.965 Piperidines 0.925 N-acylpiperidines 0.921 N-acylpiperidines 0.921 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 476.316 876 14.599 731136073647824300 731118049276372102 11738 +1 C40H54O3 [M + H]+ C40H55O3+ Terpenoids 1.000 Carotenoids (C40) 0.993 Carotenoids (C40, β-β) 0.636 Lipids and lipid-like molecules 0.991 Prenol lipids 0.996 Tetraterpenoids 0.876 Carotenoids 0.848 Xanthophylls 0.857 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 583.415 876 14.600 731136078332861891 731118049347675274 11739 +1 C38H53N3O3 [M + H]+ C38H54N3O3+ Alkaloids 0.634 Carotenoids (C40) 0.339 Steroidal alkaloids 0.252 Organic oxygen compounds 0.998 Organooxygen compounds 0.997 Carbonyl compounds 0.677 Ketones 0.550 Ketones 0.550 Organic compounds; Organoheterocyclic compounds; Ketones; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 600.418 876 14.600 731136089955278456 731118049469310094 11740 +1 C40H54O3 [M - H2O + H]+ C40H53O2+ Terpenoids 1.000 Carotenoids (C40) 0.995 Carotenoids (C40, β-β) 0.654 Lipids and lipid-like molecules 0.989 Prenol lipids 0.996 Tetraterpenoids 0.900 Carotenoids 0.859 Xanthophylls 0.872 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 565.405 876 14.600 731136079318523351 731118049536418962 11741 +1 C33H59N3O3 [M + K]+ C33H59KN3O3+ Alkaloids 0.511 Linear polyketides 0.397 Open-chain polyketides 0.521 Organic acids and derivatives 0.904 Carboxylic acids and derivatives 0.873 Amino acids, peptides, and analogues 0.606 Amino acids and derivatives 0.596 Amino acids and derivatives 0.596 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 584.419 876 14.600 731136099434405651 731118049582556310 11742 +1 C40H54O4 [M + H]+ C40H55O4+ Terpenoids 1.000 Carotenoids (C40) 0.998 Carotenoids (C40, β-β) 0.615 Lipids and lipid-like molecules 0.990 Prenol lipids 0.997 Tetraterpenoids 0.914 Carotenoids 0.889 Xanthophylls 0.898 Organic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Dialkyl ethers; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 599.411 876 14.601 731136079926697459 731118049670636702 11744 +1 C29H38O3 [M + H]+ C29H39O3+ Terpenoids 0.994 Carotenoids (C40) 0.495 Apocarotenoids (β-) 0.125 Lipids and lipid-like molecules 0.983 Fatty Acyls 0.634 Fatty acids and conjugates 0.615 Branched fatty acids 0.456 Methyl-branched fatty acids 0.514 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Unsaturated fatty acids; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Cyclic ketones; Methyl-branched fatty acids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 435.290 876 14.601 731136090689281666 731118049624499354 11743 +2 C40H49N5O10 [M + K]+ C40H49KN5O10+ Alkaloids 0.265 Oligopeptides 0.145 Cyclic peptides 0.021 Organoheterocyclic compounds 0.986 Tetrapyrroles and derivatives 0.945 Tetrapyrroles and derivatives 0.945 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrroles; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Tetrapyrroles and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Substituted pyrroles; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 798.314 876 14.604 731136203188905050 731118049720968354 11745 +1 C23H43NO2 [M + H]+ C23H44NO2+ Fatty acids 1.000 Fatty amides 0.995 N-acyl ethanolamines (endocannabinoids) 0.831 Lipids and lipid-like molecules 0.986 Fatty Acyls 0.983 Fatty amides 0.974 N-acyl amines 0.971 N-acyl amines 0.971 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 366.337 876 14.605 731136080585203201 731118049758717094 11746 +1 C34H68N2O2 [M + Na]+ C34H68N2NaO2+ Alkaloids 0.540 Pseudoalkaloids (transamidation) 0.509 Steroidal alkaloids 0.638 Lipids and lipid-like molecules 0.725 Steroids and steroid derivatives 0.740 Steroids and steroid derivatives 0.740 Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Aralkylamines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 559.518 876 14.605 731136090785750669 731118049804854442 11747 +1 C30H56N4O7 [M + H]+ C30H57N4O7+ Amino acids and Peptides 0.921 Oligopeptides 0.567 Cyclic peptides 0.305 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.992 Amino acids, peptides, and analogues 0.900 Peptides 0.666 Peptides 0.666 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Branched fatty acids; Hydroxy fatty acids; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; N-acyl-alpha amino acids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 585.424 876 14.605 731136082028043814 731118049846797486 11748 +1 C23H39NO2 [M + H]+ C23H40NO2+ Fatty acids 0.999 Fatty amides 0.974 N-acyl amines 0.884 Lipids and lipid-like molecules 0.979 Fatty Acyls 0.971 Fatty amides 0.969 N-acyl amines 0.947 N-acyl amines 0.947 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 362.306 876 14.607 731136094279605938 731118049888740530 11749 +1 C23H43NO2 [M + Na]+ C23H43NNaO2+ Fatty acids 0.940 Fatty amides 0.920 N-acyl amines 0.497 Lipids and lipid-like molecules 0.843 Fatty Acyls 0.889 Fatty amides 0.922 N-acyl amines 0.898 N-acyl amines 0.898 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 388.319 877 14.609 731136082648800818 731118049926489270 11750 +1 C29H35NO5 [M + H]+ C29H36NO5+ Alkaloids 0.770 Lysine alkaloids 0.359 Piperidine alkaloids 0.856 Organoheterocyclic compounds 0.975 Piperidines 0.982 N-acylpiperidines 0.991 N-benzoylpiperidines 0.589 N-benzoylpiperidines 0.589 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; N-benzoylpiperidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 478.259 877 14.610 731136099040141064 731118049964238010 11751 +1 C32H46N2O2 [M + Na]+ C32H46N2NaO2+ Alkaloids 0.313 Steroids 0.121 Open-chain polyketides 0.188 Benzenoids 0.808 Benzene and substituted derivatives 0.551 Benzene and substituted derivatives 0.551 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 513.346 877 14.611 731136100046774064 731118050115232970 11755 +1 C25H35NO3S [M + H]+ C25H36NO3S+ Fatty acids 0.149 Fatty amides 0.233 Piperidine alkaloids 0.212 Lipids and lipid-like molecules 0.732 Fatty Acyls 0.696 Fatty amides 0.725 N-acyl amines 0.680 N-acyl amines 0.680 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Thioethers; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Sulfenyl compounds; Dialkylthioethers; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 430.242 877 14.612 731136101779021645 731118050157176014 11756 +1 C34H53N3O2 [M + H]+ C34H54N3O2+ Alkaloids 0.961 Ornithine alkaloids 0.585 Steroidal alkaloids 0.234 Benzenoids 0.961 Phenols 0.726 1-hydroxy-2-unsubstituted benzenoids 0.644 1-hydroxy-2-unsubstituted benzenoids 0.644 Organic compounds; Organoheterocyclic compounds; Phenols; Pyrrolidines; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 536.422 877 14.614 731136083064036917 731118050207507666 11757 +1 C15H26O [M - H2O + H]+ C15H25+ Terpenoids 0.988 Sesquiterpenoids 0.937 Farnesane sesquiterpenoids 0.167 Lipids and lipid-like molecules 0.814 Prenol lipids 0.783 Sesquiterpenoids 0.660 Sesquiterpenoids 0.660 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Tertiary alcohols; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 205.195 877 14.615 731136083210837570 731118050245256406 11758 +1 C37H57NO2 [M + H]+ C37H58NO2+ Fatty acids 0.454 Meroterpenoids 0.395 Prenyl quinone meroterpenoids 0.256 Benzenoids 0.988 Phenols 0.691 1-hydroxy-2-unsubstituted benzenoids 0.523 1-hydroxy-2-unsubstituted benzenoids 0.523 Organic compounds; Lipids and lipid-like molecules; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Secondary carboxylic acid amides; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 548.447 877 14.617 731136083156311612 731118050341725406 11760 +1 C28H35NO3 [M + H]+ C28H36NO3+ Alkaloids 0.246 Lysine alkaloids 0.785 Piperidine alkaloids 0.944 Organoheterocyclic compounds 0.997 Benzodioxoles 0.978 Benzodioxoles 0.978 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 434.270 877 14.619 731136162554487390 731118050383668450 11761 +1 C19H29NO [M + H]+ C19H30NO+ Alkaloids 0.902 Lysine alkaloids 0.942 Piperidine alkaloids 0.951 Organoheterocyclic compounds 0.974 Piperidines 0.969 N-acylpiperidines 0.961 N-acylpiperidines 0.961 Organic compounds; Organoheterocyclic compounds; Phenols; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 288.233 877 14.621 731136084620123720 731118050425611494 11762 +1 C37H57NO [M + H]+ C37H58NO+ Alkaloids 0.809 Pseudoalkaloids (transamidation) 0.556 Piperidine alkaloids 0.543 Organic nitrogen compounds 1.000 Organonitrogen compounds 1.000 Amines 0.939 Aralkylamines 0.519 Aralkylamines 0.519 Organic compounds; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 532.452 878 14.629 731136101317648200 731118050467554538 11763 +1 C18H31NO [M + H]+ C18H32NO+ Fatty acids 0.990 Fatty amides 0.968 N-acyl amines 0.651 Lipids and lipid-like molecules 0.599 Fatty Acyls 0.623 Fatty amides 0.624 N-acyl amines 0.548 N-acyl amines 0.548 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 278.248 878 14.630 731136083860954692 731118050517886190 11764 +2 C40H67NO12 [M + H]+ C40H68NO12+ Polyketides 0.958 Macrolides 0.992 Polyene macrolides 0.949 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.993 Amino acids, peptides, and analogues 0.597 Amino acids and derivatives 0.594 Amino acids and derivatives 0.594 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Lactones; Alcohols and polyols; Macrolides and analogues; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Oxanes; Polyols; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 754.474 878 14.631 731136097463082735 731118050555634930 11765 +1 C36H44O11 [M + H]+ C36H45O11+ Terpenoids 0.757 Triterpenoids 0.597 Limonoids 0.551 Lipids and lipid-like molecules 0.775 Prenol lipids 0.478 Triterpenoids 0.440 Limonoids 0.546 Limonoids 0.546 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Furans; Ketones; Ethers; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Limonoids; Methyl esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 653.298 878 14.632 731136133806727337 731118050601772278 11766 +1 C24H33NO3 [M + Na]+ C24H33NNaO3+ Amino acids and Peptides 0.244 Linear polyketides 0.220 Open-chain polyketides 0.121 Benzenoids 0.557 Benzenoids 0.557 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 406.236 878 14.633 731136134498787518 731118050639521018 11767 +1 C34H38O10 [M + H]+ C34H39O10+ Polyketides 0.715 Meroterpenoids 0.480 Tetraketide meroterpenoids 0.779 Benzenoids 0.690 Naphthalenes 0.542 Naphthalenes 0.542 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Naphthalenes; Lactones; Pyrans; Ketones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Oxanes; Benzenoids; Methyl esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 607.256 878 14.633 731136137493520602 731118050685658366 11768 +2 C17H32N6O4 [M + H]+ C17H33N6O4+ Amino acids and Peptides 0.923 Small peptides 0.679 Tripeptides 0.886 Organic acids and derivatives 0.919 Carboxylic acids and derivatives 0.871 Amino acids, peptides, and analogues 0.802 Amino acids and derivatives 0.786 Alpha amino acid amides 0.666 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Guanidines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; Carboximidamides; Organic 1,3-dipolar compounds; Propargyl-type 1,3-dipolar organic compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 385.257 878 14.633 731136103192502127 731118050727601410 11769 +1 C24H33NO3 [M + H]+ C24H34NO3+ Alkaloids 0.789 Lysine alkaloids 0.804 Piperidine alkaloids 0.879 Organoheterocyclic compounds 1.000 Benzodioxoles 0.992 Benzodioxoles 0.992 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 384.254 878 14.635 731136094921334468 731118050769544454 11770 +1 C44H64N2O4 [M + H]+ C44H65N2O4+ Alkaloids 0.988 Lysine alkaloids 0.996 Piperidine alkaloids 0.999 Organoheterocyclic compounds 1.000 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 685.494 878 14.635 731136092815793826 731118050815681802 11771 +1 C34H38O10 [M + Na]+ C34H38NaO10+ Polyketides 0.647 Triterpenoids 0.133 Depsides and depsidones 0.163 Benzenoids 0.767 Phenol ethers 0.510 Anisoles 0.539 Anisoles 0.539 Organic compounds; Organoheterocyclic compounds; Lactones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 629.238 878 14.636 731136097165287141 731118050853430542 11772 +1 C23H45N5O2 [M + H]+ C23H46N5O2+ Alkaloids 0.646 Histidine alkaloids 0.432 Imidazole alkaloids 0.432 Organoheterocyclic compounds 0.983 Azoles 0.899 Imidazoles 0.506 Imidazoles 0.506 Organic compounds; Organoheterocyclic compounds; Imidazoles; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carbonyl compounds; Amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 424.364 878 14.638 731136086050381422 731118050903762194 11773 +1 C26H35NO3 [M + H]+ C26H36NO3+ Alkaloids 0.395 Lysine alkaloids 0.733 Piperidine alkaloids 0.910 Lipids and lipid-like molecules 0.659 Fatty Acyls 0.624 Fatty amides 0.561 N-acyl amines 0.621 N-acyl amines 0.621 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 410.270 879 14.644 731136098176114430 731118050987648282 11775 +1 C20H31NO [M + H]+ C20H32NO+ Alkaloids 0.655 Pseudoalkaloids (transamidation) 0.236 Piperidine alkaloids 0.144 Benzenoids 0.511 Benzenoids 0.511 Organic compounds; Organoheterocyclic compounds; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 302.248 879 14.644 731136097588911865 731118051033785630 11776 +1 C26H35NO4 [M + H]+ C26H36NO4+ Alkaloids 0.928 Lysine alkaloids 0.608 Piperidine alkaloids 0.771 Organoheterocyclic compounds 0.980 Piperidines 0.907 N-acylpiperidines 0.888 N-acylpiperidines 0.888 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Piperidines; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 426.264 879 14.644 731136101200207676 731118051071534370 11777 +1 C15H32FNO2 [M + Na]+ C15H32FNNaO2+ Alkaloids 0.650 Lysine alkaloids 0.541 Piperidine alkaloids 0.479 Organoheterocyclic compounds 0.911 Benzodioxoles 0.904 Benzodioxoles 0.904 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Alkyl fluorides; Organofluorides; Acetals; Benzenoids; Alkyl halides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 300.230 879 14.645 731136102265560927 731118051109283110 11778 +1 C20H42O5 [M + H]+ C20H43O5+ Fatty acids 0.997 Fatty acyls 0.948 Fatty alcohols 0.985 Lipids and lipid-like molecules 0.809 Fatty Acyls 0.761 Fatty alcohols 0.675 Fatty alcohols 0.675 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Dialkyl ethers; Fatty alcohols; Secondary alcohols; Fatty Acyls; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 363.311 879 14.645 731136102458498916 731118051151226154 11779 +1 C48H68N2O6 [M + H]+ C48H69N2O6+ Alkaloids 0.383 Pseudoalkaloids (transamidation) 0.269 Steroidal alkaloids 0.205 Benzenoids 0.744 Benzenoids 0.744 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Dialkyl ethers; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 769.515 879 14.646 731136108275998635 731118051193169198 11780 +1 C20H42O5 [M + H3N + H]+ C20H46NO5+ Fatty acids 0.993 Fatty acyls 0.914 Fatty alcohols 0.878 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.949 Dialkyl ethers 0.949 Polyethylene glycols 0.892 Organic compounds; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Dialkyl ethers; Polyethylene glycols; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 380.338 879 14.650 731136103729373068 731118051230917938 11781 +1 C25H35NO3 [M + H]+ C25H36NO3+ Alkaloids 0.993 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 398.270 879 14.651 731136112432553943 731118051281249590 11782 +1 C18H38O4 [M + Na]+ C18H38NaO4+ Fatty acids 0.976 Fatty acyls 0.951 Fatty alcohols 0.981 Lipids and lipid-like molecules 0.751 Fatty Acyls 0.805 Fatty alcohols 0.871 Fatty alcohols 0.871 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Fatty alcohols; Secondary alcohols; Fatty Acyls; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 341.267 879 14.651 731136104207523744 731118051323192634 11783 +1 C19H31NO [M + H]+ C19H32NO+ Fatty acids 0.797 Fatty amides 0.610 N-acyl amines 0.620 Organoheterocyclic compounds 0.900 Piperidines 0.780 N-acylpiperidines 0.814 N-acylpiperidines 0.814 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 290.248 879 14.651 731136105159630757 731118051377718590 11784 +1 C18H38O4 [M + H]+ C18H39O4+ Fatty acids 0.990 Fatty acyls 0.854 Fatty alcohols 0.785 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.959 Dialkyl ethers 0.959 Polyethylene glycols 0.898 Organic compounds; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Dialkyl ethers; Polyethylene glycols; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 319.285 879 14.653 731136102055845721 731118051419661634 11785 +1 C15H24O [M - H2O + H]+ C15H23+ Terpenoids 0.996 Sesquiterpenoids 0.961 Caryophyllane sesquiterpenoids 0.178 Lipids and lipid-like molecules 0.871 Prenol lipids 0.878 Sesquiterpenoids 0.668 Sesquiterpenoids 0.668 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 203.180 879 14.653 731136094539652797 731118051461604678 11786 +2 C34H54N2O12 [M + Na]+ C34H54N2NaO12+ Alkaloids 0.543 Tyrosine alkaloids 0.532 Open-chain polyketides 0.148 Organic acids and derivatives 0.996 Carboxylic acids and derivatives 0.994 Amino acids, peptides, and analogues 0.534 Amino acids and derivatives 0.534 Amino acids and derivatives 0.534 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 705.354 879 14.654 731136120791801935 731118051499353418 11787 +1 C17H31NO [M + H]+ C17H32NO+ Alkaloids 0.707 Lysine alkaloids 0.542 Piperidine alkaloids 0.609 Organoheterocyclic compounds 0.950 Piperidines 0.668 N-acylpiperidines 0.679 N-acylpiperidines 0.679 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 266.248 879 14.654 731136105302237097 731118051541296462 11788 +1 C20H37NO2 [M + H]+ C20H38NO2+ Fatty acids 0.992 Fatty amides 0.948 N-acyl ethanolamines (endocannabinoids) 0.896 Lipids and lipid-like molecules 0.751 Fatty Acyls 0.728 Fatty amides 0.710 N-acyl amines 0.683 N-acyl amines 0.683 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 324.290 879 14.657 731136138139443454 731118051579045202 11789 +1 C34H40O11 [M + H]+ C34H41O11+ Polyketides 0.793 Meroterpenoids 0.511 Tetraketide meroterpenoids 0.867 Organoheterocyclic compounds 0.915 Naphthopyrans 0.507 Naphthopyrans 0.507 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Naphthalenes; Lactones; Pyrans; Ketones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Delta valerolactones; Naphthopyrans; Carbonyl compounds; Oxanes; Benzenoids; Methyl esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 625.266 880 14.662 731136145554972960 731118051658736986 11791 +1 C32H44N2O4 [M + H]+ C32H45N2O4+ Alkaloids 0.996 Lysine alkaloids 0.996 Piperidine alkaloids 0.999 Organoheterocyclic compounds 1.000 Benzodioxoles 0.991 Benzodioxoles 0.991 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 521.338 880 14.663 731136167407297182 731118051696485726 11792 +1 C33H55NO2 [M + H]+ C33H56NO2+ Alkaloids 0.975 Pseudoalkaloids (transamidation) 0.943 Steroidal alkaloids 0.918 Lipids and lipid-like molecules 0.620 Steroids and steroid derivatives 0.586 Steroids and steroid derivatives 0.586 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Steroids and steroid derivatives; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Trialkylamines; Amines; Tertiary amines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 498.431 880 14.663 731136102240395101 731118051734234466 11793 +1 C25H47NO [M + H]+ C25H48NO+ Fatty acids 0.999 Fatty amides 0.996 Primary amides 0.594 Lipids and lipid-like molecules 0.829 Fatty Acyls 0.818 Fatty amides 0.829 N-acyl amines 0.802 N-acyl amines 0.802 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 378.374 880 14.667 731136094749368002 731118051847480682 11795 +1 C20H34N3O5 [M + H]+ C20H35N3O5+ Alkaloids 0.529 Lysine alkaloids 0.463 Piperidine alkaloids 0.292 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.991 Amino acids, peptides, and analogues 0.862 Amino acids and derivatives 0.857 Alpha amino acid amides 0.589 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; Benzenoids; Amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 397.257 880 14.667 731136170213286596 731118051771983206 11794 +1 C27H37NO5 [M + H]+ C27H38NO5+ Alkaloids 0.657 Pseudoalkaloids (transamidation) 0.386 Piperidine alkaloids 0.336 Organoheterocyclic compounds 0.987 Piperidines 0.884 N-acylpiperidines 0.824 N-acylpiperidines 0.824 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 456.275 880 14.671 731136099874807589 731118051885229422 11797 +1 C26H41N3O3 [M + H]+ C26H42N3O3+ Alkaloids 0.920 Pseudoalkaloids (transamidation) 0.803 Steroidal alkaloids 0.765 Lipids and lipid-like molecules 0.481 Steroids and steroid derivatives 0.731 Hydroxysteroids 0.540 Hydroxysteroids 0.540 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Steroids and steroid derivatives; Organonitrogen compounds; Organooxygen compounds; Cyclic alcohols and derivatives; Hydroxysteroids; Secondary alcohols; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 444.322 881 14.675 731136100743028532 731118051960726902 11799 +1 C24H35NO4 [M + H]+ C24H36NO4+ Polyketides 0.281 Linear polyketides 0.292 Open-chain polyketides 0.214 Lipids and lipid-like molecules 0.581 Fatty Acyls 0.511 Fatty amides 0.627 N-acyl amines 0.699 N-acyl amines 0.699 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 402.265 881 14.676 731136110234738624 731118052006864250 11800 +1 C42H68N2O2 [M + Na]+ C42H68N2NaO2+ Alkaloids 0.345 Pseudoalkaloids (transamidation) 0.309 Steroidal alkaloids 0.505 Lipids and lipid-like molecules 0.926 Steroids and steroid derivatives 0.781 Androstane steroids 0.543 Androgens and derivatives 0.528 Androgens and derivatives 0.528 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Oxosteroids; Androgens and derivatives; Carbonyl compounds; Azasteroids and derivatives; Benzenoids; Amines; Tertiary amines; Androstane steroids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 655.520 881 14.677 731136103234445177 731118052044612990 11801 +1 C34H68N2O2 [M + Na]+ C34H68N2NaO2+ Fatty acids 0.997 Fatty amides 0.907 N-acyl ethanolamines (endocannabinoids) 0.194 Lipids and lipid-like molecules 0.966 Fatty Acyls 0.949 Fatty amides 0.961 N-acyl amines 0.900 N-acyl amines 0.900 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 559.518 881 14.678 731136102542385005 731118052090750338 11802 +2 C25H22N4O2 [M + H]+ C25H23N4O2+ Alkaloids 0.837 Tryptophan alkaloids 0.330 Pyrroloquinoline alkaloids 0.033 Benzenoids 0.984 Benzene and substituted derivatives 0.759 Benzene and substituted derivatives 0.759 Organic compounds; Organoheterocyclic compounds; Ethers; Organonitrogen compounds; Organooxygen compounds; Azoles; Benzene and substituted derivatives; Benzenoids; Amines; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 411.184 881 14.678 731136178480259850 731118052136887686 11803 +2 C35H68N8O7 [M + Na]+ C35H68N8NaO7+ Amino acids and Peptides 0.960 Oligopeptides 0.994 Linear peptides 0.308 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.993 Amino acids, peptides, and analogues 0.975 Peptides 0.751 Peptides 0.751 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Pyrrolidinecarboxamides; Alpha amino acid amides; N-acylpyrrolidines; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Proline and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 735.508 881 14.679 731136190585021389 731118052174636426 11804 +3 C39H74N4O11 [M + H]+ C39H75N4O11+ Amino acids and Peptides 0.773 Oligopeptides 0.975 Depsipeptides 0.381 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.995 Amino acids, peptides, and analogues 0.983 Peptides 0.599 Peptides 0.599 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Peptidomimetics; Carbonyl compounds; Alpha amino acid amides; Amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Valine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 775.543 881 14.679 731136110813552589 731118052216579470 11805 +1 C25H30ClN3O5 [M + H]+ C25H31ClN3O5+ Polyketides 0.408 Chromanes 0.437 Azaphilones 0.480 Organic acids and derivatives 0.964 Carboxylic acids and derivatives 0.937 Amino acids, peptides, and analogues 0.692 Amino acids and derivatives 0.691 Amino acids and derivatives 0.691 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Aryl chlorides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Organochlorides; Carbonyl compounds; Benzenoids; Amines; Tertiary amines; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 488.194 881 14.682 731136157810729476 731118052296271254 11807 +1 C28H46N2O3 [M + H]+ C28H47N2O3+ Alkaloids 0.291 Flavonoids 0.036 Chalcones 0.032 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Ethers 0.793 Alkyl aryl ethers 0.742 Alkyl aryl ethers 0.742 Organic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 459.358 881 14.683 731136166841066128 731118052338214298 11808 +1 C21H36FNO4 [M + K]+ C21H36FKNO4+ Fatty acids 0.569 Pseudoalkaloids (transamidation) 0.042 Phenylalanine-derived alkaloids 0.016 Benzenoids 0.669 Benzene and substituted derivatives 0.712 Halobenzenes 0.761 Fluorobenzenes 0.779 Fluorobenzenes 0.779 Organic compounds; Halobenzenes; Alcohols and polyols; Ethers; Organohalogen compounds; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Aryl fluorides; Fluorobenzenes; Dialkyl ethers; Organofluorides; Benzene and substituted derivatives; Benzenoids; Amines; Aryl halides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 424.225 881 14.684 731136109991468984 731118052375963038 11809 +1 C35H68N8O7 [M + H]+ C35H69N8O7+ Amino acids and Peptides 0.955 Oligopeptides 0.918 Linear peptides 0.338 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.995 Amino acids, peptides, and analogues 0.894 Amino acids and derivatives 0.874 N-acyl-alpha amino acids and derivatives 0.701 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Valine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 713.526 881 14.684 731136113372078054 731118052417906082 11810 +2 C21H38O6 [M + Na]+ C21H38NaO6+ Terpenoids 0.959 Diterpenoids 0.862 Labdane diterpenoids 0.280 Lipids and lipid-like molecules 0.924 Prenol lipids 0.801 Diterpenoids 0.689 Diterpenoids 0.689 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Primary alcohols; Organooxygen compounds; Cyclic alcohols and derivatives; Diterpenoids; Secondary alcohols; Tertiary alcohols; Polyols; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 409.255 881 14.685 731136117125980172 731118052535346606 11813 +1 C26H42N2O3 [M + H]+ C26H43N2O3+ Fatty acids 0.426 Fatty amides 0.399 N-acyl amines 0.058 Lipids and lipid-like molecules 0.888 Fatty Acyls 0.907 Fatty amides 0.943 N-acyl amines 0.944 N-acyl amines 0.944 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 431.327 881 14.685 731136118476546080 731118052577289650 11814 +1 C48H80N2O4 [M + H]+ C48H81N2O4+ Fatty acids 0.593 Fatty amides 0.092 Steroidal alkaloids 0.155 Organic acids and derivatives 0.981 Carboxylic acids and derivatives 0.983 Amino acids, peptides, and analogues 0.831 Amino acids and derivatives 0.820 Amino acids and derivatives 0.820 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Carboxylic acid esters; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 749.619 881 14.686 731136118388465685 731118052615038390 11815 +1 C20H36N4O2 [M + Na]+ C20H36N4NaO2+ Alkaloids 0.431 Ornithine alkaloids 0.372 Polyamines 0.103 Organoheterocyclic compounds 0.985 Pyrrolidines 0.652 N-alkylpyrrolidines 0.558 N-alkylpyrrolidines 0.558 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 387.272 881 14.686 731136170901152469 731118052665370042 11816 +1 C40H59NO9 [M + H]+ C40H60NO9+ Polyketides 0.542 Macrolides 0.774 Open-chain polyketides 0.395 Benzenoids 0.867 Phenol ethers 0.764 Anisoles 0.716 Anisoles 0.716 Organic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Anisoles; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 698.427 881 14.687 731136181374329693 731118052715701694 11817 +1 C20H33NO [M + H]+ C20H34NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.997 Lipids and lipid-like molecules 0.985 Fatty Acyls 0.983 Fatty amides 0.976 N-acyl amines 0.976 N-acyl amines 0.976 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 304.264 881 14.689 731136113300774882 731118052761839042 11818 +1 C24H35NO3 [M + H]+ C24H36NO3+ Alkaloids 0.688 Lysine alkaloids 0.721 Piperidine alkaloids 0.817 Organoheterocyclic compounds 1.000 Benzodioxoles 0.994 Benzodioxoles 0.994 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 386.269 881 14.689 731136115095937018 731118052816364998 11819 +1 C40H48N2O6 [M + Na]+ C40H48N2NaO6+ Alkaloids 0.993 Lysine alkaloids 0.984 Piperidine alkaloids 0.997 Organoheterocyclic compounds 1.000 Benzodioxoles 0.995 Benzodioxoles 0.995 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 675.343 881 14.689 731136133932556466 731118052862502346 11820 +1 C28H37NO3 [M + H]+ C28H38NO3+ Alkaloids 0.201 Lysine alkaloids 0.587 Piperidine alkaloids 0.837 Lipids and lipid-like molecules 0.695 Fatty Acyls 0.544 Fatty amides 0.551 N-acyl amines 0.642 N-acyl amines 0.642 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 436.285 881 14.689 731136198587753507 731118052900251086 11821 +1 C24H35NO3 [M + Na]+ C24H35NNaO3+ Alkaloids 0.271 Lysine alkaloids 0.235 Piperidine alkaloids 0.422 Lipids and lipid-like molecules 0.621 Fatty Acyls 0.540 Fatty amides 0.491 N-acyl amines 0.579 N-acyl amines 0.579 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 408.252 881 14.690 731136116404559875 731118052942194130 11822 +1 C37H72N2O5 [M + K]+ C37H72KN2O5+ Polyketides 0.245 Linear polyketides 0.253 Open-chain polyketides 0.358 Organic acids and derivatives 0.948 Carboxylic acids and derivatives 0.916 Amino acids, peptides, and analogues 0.585 Amino acids and derivatives 0.578 Amino acids and derivatives 0.578 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Tertiary carboxylic acid amides; Carbonyl compounds; Amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 663.510 881 14.691 731136119571259446 731118052984137174 11823 +1 C22H33NO [M + Na]+ C22H33NNaO+ Fatty acids 0.963 Fatty amides 0.720 Primary amides 0.098 Lipids and lipid-like molecules 0.846 Fatty Acyls 0.697 Fatty amides 0.725 N-acyl amines 0.559 N-acyl amines 0.559 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 350.246 882 14.692 731136114936553457 731118053026080218 11824 +1 C26H37NO3 [M + H]+ C26H38NO3+ Fatty acids 0.194 Fatty amides 0.248 Piperidine alkaloids 0.133 Lipids and lipid-like molecules 0.848 Fatty Acyls 0.854 Fatty amides 0.812 N-acyl amines 0.790 N-acyl amines 0.790 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 412.286 882 14.696 731136202148717638 731118053063828958 11825 +1 C19H19NO3 [M + H]+ C19H20NO3+ Alkaloids 0.711 Lysine alkaloids 0.733 Piperidine alkaloids 0.893 Organoheterocyclic compounds 0.999 Piperidines 0.986 N-acylpiperidines 0.812 N-acylpiperidines 0.812 Organic compounds; Organoheterocyclic compounds; Phenols; Piperidines; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 310.144 882 14.697 731136119458013227 731118053101577698 11826 +1 C47H70N2O6 [M + H]+ C47H71N2O6+ Alkaloids 0.523 Pseudoalkaloids (transamidation) 0.471 Steroidal alkaloids 0.235 Organic acids and derivatives 0.940 Carboxylic acids and derivatives 0.944 Amino acids, peptides, and analogues 0.845 Amino acids and derivatives 0.836 Amino acids and derivatives 0.836 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Ketones; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 759.531 882 14.699 731136120166850627 731118053139326438 11827 +1 C23H27NO2 [M + H]+ C23H28NO2+ Alkaloids 0.997 Anthranilic acid alkaloids 0.881 Quinoline alkaloids 0.948 Organoheterocyclic compounds 1.000 Quinolines and derivatives 0.899 Quinolones and derivatives 0.900 Pyranoquinolines 0.658 Pyranoquinolines 0.658 Organic compounds; Organoheterocyclic compounds; Quinolones and derivatives; Pyridines and derivatives; Alkyl aryl ethers; Lactams; Ethers; Organonitrogen compounds; Organooxygen compounds; Pyridinones; Quinolines and derivatives; Pyranoquinolines; Hydroquinolines; Hydroquinolones; Pyranopyridines; Hydropyridines; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 350.212 882 14.699 731136213607556349 731118053177075178 11828 +1 C23H27NO2 [M + Na]+ C23H27NNaO2+ Alkaloids 0.907 Tryptophan alkaloids 0.239 Carbazole alkaloids 0.125 Benzenoids 0.962 Benzenoids 0.962 Organic compounds; Organoheterocyclic compounds; Organonitrogen compounds; Organooxygen compounds; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 372.194 882 14.699 731136220872090910 731118053248378350 11829 +1 C49H72N2O6 [M + H]+ C49H73N2O6+ Polyketides 0.342 Linear polyketides 0.278 Open-chain polyketides 0.152 Organic acids and derivatives 0.969 Carboxylic acids and derivatives 0.952 Amino acids, peptides, and analogues 0.662 Amino acids and derivatives 0.655 Amino acids and derivatives 0.655 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Ketones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 785.546 882 14.700 731136222205879594 731118053286127090 11830 +1 C22H33NO [M + H]+ C22H34NO+ Fatty acids 0.983 Fatty amides 0.968 N-acyl amines 0.809 Lipids and lipid-like molecules 0.824 Fatty Acyls 0.722 Fatty amides 0.730 N-acyl amines 0.684 N-acyl amines 0.684 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 328.264 882 14.700 731136135090184385 731118053353235958 11831 +1 C40H64N2O2 [M + H]+ C40H65N2O2+ Alkaloids 0.247 Pseudoalkaloids (transamidation) 0.161 Steroidal alkaloids 0.349 Lipids and lipid-like molecules 0.899 Steroids and steroid derivatives 0.639 Steroids and steroid derivatives 0.639 Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 605.505 882 14.700 731136137988448495 731118053399373306 11832 +1 C21H33NO [M + H]+ C21H34NO+ Fatty acids 0.676 Fatty amides 0.496 N-acyl amines 0.600 Organoheterocyclic compounds 0.874 Piperidines 0.866 N-acylpiperidines 0.889 N-acylpiperidines 0.889 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 316.264 882 14.702 731136138814726404 731118053445510654 11833 +1 C37H64O5 [M + H3N + H]+ C37H68NO5+ Terpenoids 0.971 Triterpenoids 0.907 Lupane triterpenoids 0.198 Lipids and lipid-like molecules 0.969 Prenol lipids 0.811 Triterpenoids 0.669 Triterpenoids 0.669 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Steroids and steroid derivatives; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Cyclic alcohols and derivatives; Triterpenoids; Secondary alcohols; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 606.508 882 14.702 731136119751614529 731118053487453698 11834 +1 C27H36O2 [M + H]+ C27H37O2+ Terpenoids 0.995 Apocarotenoids 0.658 Apocarotenoids (β-) 0.460 Lipids and lipid-like molecules 0.989 Prenol lipids 0.952 Retinoids 0.742 Retinoid esters 0.521 Retinoid esters 0.521 Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Diterpenoids; Retinoid esters; Retinoids; Carbonyl compounds; Methyl esters; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 393.279 882 14.704 731136137803899109 731118053588117002 11836 +1 C18H31NO [M + H]+ C18H32NO+ Fatty acids 0.973 Fatty amides 0.926 N-acyl amines 0.756 Lipids and lipid-like molecules 0.675 Fatty Acyls 0.672 Fatty amides 0.658 N-acyl amines 0.715 N-acyl amines 0.715 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 278.248 882 14.705 731136124944162916 731118053634254350 11837 +1 C25H37NO3 [M + H]+ C25H38NO3+ Fatty acids 0.344 Fatty amides 0.355 Piperidine alkaloids 0.233 Lipids and lipid-like molecules 0.921 Fatty Acyls 0.941 Fatty amides 0.911 N-acyl amines 0.861 N-acyl amines 0.861 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 400.285 882 14.706 731136126663827560 731118053680391698 11838 +2 C37H68N4O6 [M + H]+ C37H69N4O6+ Amino acids and Peptides 0.961 Oligopeptides 0.914 Cyclic peptides 0.176 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.994 Amino acids, peptides, and analogues 0.954 Peptides 0.595 Peptides 0.595 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Valine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 665.520 882 14.706 731136129390125170 731118053718140438 11839 +1 C44H68N2O4 [M + H]+ C44H69N2O4+ Alkaloids 0.547 Pseudoalkaloids (transamidation) 0.445 Steroidal alkaloids 0.668 Lipids and lipid-like molecules 0.930 Steroids and steroid derivatives 0.903 Azasteroids and derivatives 0.581 Azasteroids and derivatives 0.581 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Ketones; Alcohols and polyols; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Dialkyl ethers; Secondary alcohols; Carbonyl compounds; Trialkylamines; Azasteroids and derivatives; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 689.526 882 14.706 731136131227230364 731118053755889178 11840 +1 C30H40N2O2 [M + H]+ C30H41N2O2+ Alkaloids 0.710 Pseudoalkaloids (transamidation) 0.052 Open-chain polyketides 0.056 Organic acids and derivatives 0.913 Carboxylic acids and derivatives 0.913 Amino acids, peptides, and analogues 0.619 Amino acids and derivatives 0.615 Amino acids and derivatives 0.615 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Phenols; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 461.317 882 14.706 731136130933629062 731118053797832222 11841 +1 C23H35NO3 [M + H]+ C23H36NO3+ Alkaloids 0.973 Lysine alkaloids 0.928 Piperidine alkaloids 0.980 Organoheterocyclic compounds 0.988 Piperidines 0.935 N-acylpiperidines 0.827 N-acylpiperidines 0.827 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 374.269 882 14.707 731136140161097993 731118053843969570 11842 +1 C21H41NO4Si [M + Na]+ C21H41NNaO4Si+ Alkaloids 0.996 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 422.269 882 14.708 731136147446604088 731118053881718310 11843 +1 C25H33NO3 [M + H]+ C25H34NO3+ Alkaloids 0.998 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 396.254 883 14.711 731136156422414826 731118053927855658 11844 +1 C26H39NO4 [M + H]+ C26H40NO4+ Fatty acids 0.675 Fatty amides 0.453 N-acyl amines 0.111 Lipids and lipid-like molecules 0.839 Fatty Acyls 0.855 Fatty amides 0.868 N-acyl amines 0.907 N-acyl amines 0.907 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 430.296 883 14.711 731136150932070780 731118053965604398 11845 +2 C44H64N2O4 [M + H]+ C44H65N2O4+ Alkaloids 0.852 Tyrosine alkaloids 0.409 Isoquinoline alkaloids 0.210 Organic acids and derivatives 0.744 Carboxylic acids and derivatives 0.785 Amino acids, peptides, and analogues 0.653 Amino acids and derivatives 0.653 Amino acids and derivatives 0.653 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Benzopyrans; Alkyl aryl ethers; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; 1-benzopyrans; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 685.492 883 14.712 731136150680412528 731118054049490486 11847 +1 C23H39NO2 [M + H]+ C23H40NO2+ Fatty acids 0.996 Fatty amides 0.902 N-acyl amines 0.758 Lipids and lipid-like molecules 0.962 Fatty Acyls 0.946 Fatty amides 0.941 N-acyl amines 0.922 N-acyl amines 0.922 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 362.306 883 14.714 731136135685775561 731118054091433530 11848 +1 C18H33NO [M + H]+ C18H34NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.802 Lipids and lipid-like molecules 0.866 Fatty Acyls 0.873 Fatty amides 0.862 N-acyl amines 0.786 N-acyl amines 0.786 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 280.264 883 14.716 731136151313752459 731118054137570878 11849 +1 C49H68N2O6 [M + H]+ C49H69N2O6+ Alkaloids 0.972 Lysine alkaloids 0.973 Piperidine alkaloids 0.995 Organoheterocyclic compounds 1.000 Benzodioxoles 0.992 Benzodioxoles 0.992 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 781.515 883 14.716 731136140509225236 731118054187902530 11850 +1 C49H70N2O6 [M + H]+ C49H71N2O6+ Polyketides 0.312 Linear polyketides 0.384 Piperidine alkaloids 0.397 Lipids and lipid-like molecules 0.642 Fatty Acyls 0.467 Fatty amides 0.580 N-acyl amines 0.640 N-acyl amines 0.640 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 783.531 883 14.718 731136151460553107 731118054225651270 11851 +1 C22H35NO [M + H]+ C22H36NO+ Fatty acids 1.000 Fatty amides 1.000 N-acyl amines 0.999 Lipids and lipid-like molecules 0.985 Fatty Acyls 0.984 Fatty amides 0.977 N-acyl amines 0.978 N-acyl amines 0.978 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 330.280 883 14.722 731136152593015199 731118054275982922 11852 +1 C15H32FNO2 [M + Na]+ C15H32FNNaO2+ Alkaloids 0.487 Lysine alkaloids 0.213 Piperidine alkaloids 0.173 Organoheterocyclic compounds 0.805 Benzodioxoles 0.697 Benzodioxoles 0.697 Organic compounds; Organoheterocyclic compounds; Ethers; Organohalogen compounds; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Alkyl fluorides; Organofluorides; Acetals; Benzenoids; Alkyl halides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 300.230 883 14.723 731136179868574514 731118054317925966 11853 +1 C27H40N2O3 [M + H]+ C27H41N2O3+ Alkaloids 0.992 Lysine alkaloids 0.997 Piperidine alkaloids 0.999 Organoheterocyclic compounds 1.000 Benzodioxoles 0.996 Benzodioxoles 0.996 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 441.312 884 14.726 731136162890031723 731118054397617750 11855 +1 C37H57NO [M + H]+ C37H58NO+ Alkaloids 0.310 Pseudoalkaloids (transamidation) 0.262 Steroidal alkaloids 0.274 Benzenoids 0.921 Benzenoids 0.921 Organic compounds; Lipids and lipid-like molecules; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzenoids; Amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 532.452 884 14.727 731136148054778188 731118054435366490 11856 +1 C21H31NO [M + H]+ C21H32NO+ Alkaloids 0.638 Lysine alkaloids 0.701 Piperidine alkaloids 0.857 Organoheterocyclic compounds 0.901 Piperidines 0.906 N-acylpiperidines 0.890 N-acylpiperidines 0.890 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 314.248 884 14.727 731136158091747855 731118054473115230 11857 +1 C27H39N3O3 [M + H]+ C27H40N3O3+ Alkaloids 0.911 Ornithine alkaloids 0.198 Steroidal alkaloids 0.470 Lipids and lipid-like molecules 0.312 Steroids and steroid derivatives 0.589 Steroids and steroid derivatives 0.589 Organic compounds; Organoheterocyclic compounds; Ethers; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 454.307 884 14.729 731136155344478675 731118054586361450 11860 +1 C21H37NO2 [M + H]+ C21H38NO2+ Fatty acids 1.000 Fatty amides 1.000 N-acyl ethanolamines (endocannabinoids) 0.998 Lipids and lipid-like molecules 0.984 Fatty Acyls 0.987 Fatty amides 0.982 N-acyl amines 0.962 N-acyl amines 0.962 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acylethanolamines; Secondary carboxylic acid amides; Carbonyl compounds; 1,2-aminoalcohols; Amines; Alkanolamines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 336.290 884 14.737 731136159505228343 731118054703801970 11863 +1 C26H35NO4 [M + H]+ C26H36NO4+ Alkaloids 0.893 Lysine alkaloids 0.410 Piperidine alkaloids 0.677 Organoheterocyclic compounds 0.987 Piperidines 0.961 N-acylpiperidines 0.900 N-acylpiperidines 0.900 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 426.264 884 14.740 731136148470014289 731118054741550710 11864 +1 C32H46N2O2 [M + H]+ C32H47N2O2+ Alkaloids 0.801 Pseudoalkaloids (transamidation) 0.345 Steroidal alkaloids 0.152 Benzenoids 0.966 Phenols 0.727 1-hydroxy-2-unsubstituted benzenoids 0.770 1-hydroxy-2-unsubstituted benzenoids 0.770 Organic compounds; Organoheterocyclic compounds; Phenols; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 491.364 884 14.740 731136153196994994 731118054783493754 11865 +1 C26H35NO4 [M + Na]+ C26H35NNaO4+ Alkaloids 0.970 Tyrosine alkaloids 0.981 Isoquinoline alkaloids 0.871 Organoheterocyclic compounds 0.896 Tetrahydroisoquinolines 0.798 Tetrahydroisoquinolines 0.798 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tertiary amines; Tetrahydroisoquinolines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 448.246 884 14.741 731136160348283461 731118054821242494 11866 +2 C18H35N3O4 [M + H]+ C18H36N3O4+ Amino acids and Peptides 0.936 Small peptides 0.705 Tripeptides 0.347 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.994 Amino acids, peptides, and analogues 0.948 Peptides 0.641 Peptides 0.641 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Valine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 358.272 885 14.746 731136169663832758 731118054863185538 11867 +1 C20H31NO [M + H]+ C20H32NO+ Fatty acids 0.607 Fatty amides 0.798 N-acyl amines 0.849 Lipids and lipid-like molecules 0.840 Fatty Acyls 0.719 Fatty amides 0.779 N-acyl amines 0.792 N-acyl amines 0.792 Organic compounds; Lipids and lipid-like molecules; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 302.248 885 14.746 731136170829849294 731118054905128582 11868 +1 C25H35NO3 [M + H]+ C25H36NO3+ Alkaloids 0.996 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 398.270 885 14.749 731136188928271266 731118054947071626 11869 +1 C37H48N6O3 [M + K]+ C37H48KN6O3+ Alkaloids 0.977 Lysine alkaloids 0.356 Piperidine alkaloids 0.634 Organic acids and derivatives 0.679 Carboxylic acids and derivatives 0.628 Amino acids, peptides, and analogues 0.536 Amino acids and derivatives 0.537 Amino acids and derivatives 0.537 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 663.343 885 14.750 731136189012157357 731118054993208974 11870 +1 C42H76N2O2 [M + H]+ C42H77N2O2+ Fatty acids 0.996 Fatty amides 0.959 N-acyl amines 0.235 Lipids and lipid-like molecules 0.976 Fatty Acyls 0.956 Fatty amides 0.969 N-acyl amines 0.914 N-acyl amines 0.914 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 641.599 885 14.751 731136189272204226 731118055030957714 11871 +1 C17H31NO [M + H]+ C17H32NO+ Alkaloids 0.770 Fatty amides 0.662 Piperidine alkaloids 0.192 Lipids and lipid-like molecules 0.513 Lipids and lipid-like molecules 0.513 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 266.248 885 14.752 731136150864961914 731118055077095062 11872 +1 C34H62N2O2 [M + H]+ C34H63N2O2+ Fatty acids 0.999 Fatty amides 0.804 N-acyl amines 0.174 Lipids and lipid-like molecules 0.966 Fatty Acyls 0.949 Fatty amides 0.950 N-acyl amines 0.932 N-acyl amines 0.932 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 531.489 885 14.753 731136148629397849 731118055156786846 11874 +1 C23H41NO2 [M + H]+ C23H42NO2+ Fatty acids 0.967 Fatty amides 0.869 N-acyl amines 0.514 Lipids and lipid-like molecules 0.948 Fatty Acyls 0.908 Fatty amides 0.913 N-acyl amines 0.916 N-acyl amines 0.916 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 364.322 885 14.754 731136151422804365 731118055194535586 11875 +1 C26H37NO3 [M + H]+ C26H38NO3+ Fatty acids 0.221 Fatty amides 0.269 N-acyl amines 0.084 Lipids and lipid-like molecules 0.878 Fatty Acyls 0.886 Fatty amides 0.834 N-acyl amines 0.801 N-acyl amines 0.801 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 412.285 885 14.755 731136154253959624 731118055232284326 11876 +1 C19H31NO [M + H]+ C19H32NO+ Alkaloids 0.816 Lysine alkaloids 0.845 Piperidine alkaloids 0.862 Organoheterocyclic compounds 0.969 Piperidines 0.923 N-acylpiperidines 0.934 N-acylpiperidines 0.934 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 290.248 885 14.757 731136151162757511 731118055311976110 11878 +1 C24H33NO [M + H]+ C24H34NO+ Alkaloids 0.462 Lysine alkaloids 0.250 Piperidine alkaloids 0.429 Organoheterocyclic compounds 0.886 Piperidines 0.909 N-acylpiperidines 0.940 N-acylpiperidines 0.940 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 352.264 886 14.760 731136158523761178 731118055349724850 11879 +1 C48H80N2O4 [M + H]+ C48H81N2O4+ Fatty acids 0.659 Fatty amides 0.573 N-acyl amines 0.422 Lipids and lipid-like molecules 0.892 Fatty Acyls 0.830 Fatty amides 0.933 N-acyl amines 0.877 N-acyl amines 0.877 Organic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Fatty Acyls; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 749.619 886 14.767 731136160570581581 731118055437805242 11881 +1 C24H45NO [M + H]+ C24H46NO+ Fatty acids 1.000 Fatty amides 1.000 N-acyl amines 0.814 Lipids and lipid-like molecules 0.954 Fatty Acyls 0.957 Fatty amides 0.953 N-acyl amines 0.917 N-acyl amines 0.917 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 364.358 886 14.768 731136154589503952 731118055492331198 11882 +1 C44H70N2O2 [M + H]+ C44H71N2O2+ Terpenoids 0.566 Pseudoalkaloids (transamidation) 0.582 Steroidal alkaloids 0.608 Lipids and lipid-like molecules 0.930 Steroids and steroid derivatives 0.718 Steroids and steroid derivatives 0.718 Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 659.552 886 14.769 731136155650662879 731118055538468546 11883 +1 C24H35NO4 [M + H]+ C24H36NO4+ Alkaloids 0.821 Tyrosine alkaloids 0.241 Isoquinoline alkaloids 0.086 Benzenoids 0.930 Phenols 0.939 Benzenediols 0.531 Benzenediols 0.531 Organic compounds; Organoheterocyclic compounds; Phenols; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Benzenediols; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 402.265 886 14.773 731136178522202898 731118055580411590 11884 +1 C25H30ClN3O5 [M + H]+ C25H31ClN3O5+ Polyketides 0.277 Chromanes 0.441 Azaphilones 0.448 Organic acids and derivatives 0.982 Carboxylic acids and derivatives 0.955 Amino acids, peptides, and analogues 0.702 Amino acids and derivatives 0.702 Amino acids and derivatives 0.702 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Aryl chlorides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Organochlorides; Carbonyl compounds; Benzenoids; Amines; Aryl halides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 488.194 886 14.774 731136205927785594 731118055660103374 11886 +1 C26H35NO3 [M + H]+ C26H36NO3+ Alkaloids 0.620 Lysine alkaloids 0.893 Piperidine alkaloids 0.956 Organoheterocyclic compounds 1.000 Benzodioxoles 0.994 Benzodioxoles 0.994 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 410.270 886 14.774 731136179080045353 731118055706240722 11887 +6 C19H37O8P [M + H]+ C19H38O8P+ Fatty acids 1.000 Glycerophospholipids 1.000 Glycerophosphates 0.510 Lipids and lipid-like molecules 0.988 Glycerophospholipids 0.999 Glycerophosphates 0.852 Glycerophosphates 0.852 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Cyclic alcohols and derivatives; Secondary alcohols; Carbonyl compounds; Glycerophosphates; Cyclohexanols; Alkyl phosphates; Monoalkyl phosphates; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 425.229 886 14.774 731136157085114874 731118055743989462 11888 +1 C20H35NO [M + H]+ C20H36NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.997 Lipids and lipid-like molecules 0.986 Fatty Acyls 0.986 Fatty amides 0.979 N-acyl amines 0.981 N-acyl amines 0.981 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 306.280 886 14.775 731136157701677568 731118055785932506 11889 +1 C26H42N2O3 [M + H]+ C26H43N2O3+ Fatty acids 0.245 Fatty amides 0.297 N-acyl amines 0.141 Organic acids and derivatives 0.989 Carboxylic acids and derivatives 0.985 Amino acids, peptides, and analogues 0.675 Amino acids and derivatives 0.672 Amino acids and derivatives 0.672 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alkyl aryl ethers; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 431.327 887 14.775 731136158859305510 731118055823681246 11890 +1 C24H35NO3 [M + Na]+ C24H35NNaO3+ Alkaloids 0.512 Linear polyketides 0.598 Open-chain polyketides 0.582 Benzenoids 0.583 Benzene and substituted derivatives 0.531 Benzene and substituted derivatives 0.531 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 408.252 887 14.778 731136159459090996 731118055899178726 11892 +2 C24H35NO3 [M + K]+ C24H35KNO3+ Alkaloids 0.673 Pseudoalkaloids (transamidation) 0.685 Isoquinoline alkaloids 0.215 Organic nitrogen compounds 0.999 Organonitrogen compounds 0.999 Amines 0.574 Aralkylamines 0.554 Aralkylamines 0.554 Organic compounds; Alcohols and polyols; Organonitrogen compounds; Organooxygen compounds; Cyclic alcohols and derivatives; Secondary alcohols; Benzene and substituted derivatives; Benzenoids; Amines; Aralkylamines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 424.225 887 14.778 731136180145398595 731118055978870510 11894 +1 C24H35NO3 [M + H]+ C24H36NO3+ Alkaloids 0.619 Lysine alkaloids 0.417 Piperidine alkaloids 0.487 Organoheterocyclic compounds 1.000 Benzodioxoles 0.987 Benzodioxoles 0.987 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzenoids; N-alkylpyrrolidines; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 386.269 887 14.778 731136181227529045 731118056020813554 11895 +1 C31H50O8 [M - H2O + H]+ C31H49O7+ Terpenoids 0.283 Triterpenoids 0.091 Linear diarylheptanoids 0.072 Phenylpropanoids and polyketides 0.950 Cinnamic acids and derivatives 0.955 Hydroxycinnamic acids and derivatives 0.966 Coumaric acids and derivatives 0.937 Coumaric acids and derivatives 0.937 Organic compounds; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 533.348 887 14.780 731136159974990398 731118056058562294 11896 +1 C36H46N2O4 [M + H]+ C36H47N2O4+ Amino acids and Peptides 0.271 Flavonoids 0.042 Isoquinoline alkaloids 0.059 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.885 Alkyl aryl ethers 0.754 Alkyl aryl ethers 0.754 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 571.354 887 14.781 731136183228212073 731118056096311034 11897 +1 C32H46N4O4 [M + Na]+ C32H46N4NaO4+ Fatty acids 0.233 Linear polyketides 0.083 Open-chain polyketides 0.044 Organic acids and derivatives 0.990 Carboxylic acids and derivatives 0.965 Amino acids, peptides, and analogues 0.605 Amino acids and derivatives 0.601 Amino acids and derivatives 0.601 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 573.341 887 14.785 731136161120035416 731118056176002818 11899 +2 C11H13F3N2O3 [M + H]+ C11H14F3N2O3+ Alkaloids 0.695 Nicotinic acid alkaloids 0.089 Pyridine alkaloids 0.089 Benzenoids 0.601 Phenol ethers 0.657 Phenol ethers 0.657 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Alkyl fluorides; Carboxylic acid derivatives; Carboxylic acid hydrazides; Organofluorides; Carbonyl compounds; Phenol ethers; Benzenoids; Alkyl halides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 279.094 887 14.788 731136164446118520 731118056213751558 11900 +1 C35H50N2O5 [M + H]+ C35H51N2O5+ Amino acids and Peptides 0.931 Linear polyketides 0.302 Macrocyclic tetramic acids 0.139 Benzenoids 0.708 Benzene and substituted derivatives 0.560 Benzene and substituted derivatives 0.560 Organic compounds; Organoheterocyclic compounds; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Vinylogous acids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 579.380 887 14.788 731136240916670069 731118056251500298 11901 +3 C24H29N7O [M + H]+ C24H30N7O+ Alkaloids 0.706 Tryptophan alkaloids 0.105 Quinazoline alkaloids 0.024 Benzenoids 0.982 Benzene and substituted derivatives 0.731 Benzene and substituted derivatives 0.731 Organic compounds; Organoheterocyclic compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 432.252 887 14.789 731136192640230369 731118056301831950 11902 +1 C26H33NO3 [M + H]+ C26H34NO3+ Alkaloids 0.187 Lysine alkaloids 0.070 Piperidine alkaloids 0.181 Organoheterocyclic compounds 0.978 Pyrrolidines 0.548 N-acylpyrrolidines 0.772 N-acylpyrrolidines 0.772 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 408.254 887 14.789 731136177070973692 731118056339580690 11903 +1 C36H75N3O2 [M + H]+ C36H76N3O2+ Fatty acids 1.000 Fatty amides 0.996 N-acyl amines 0.859 Lipids and lipid-like molecules 0.992 Fatty Acyls 0.988 Fatty amides 0.990 N-acyl amines 0.971 N-acyl amines 0.971 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 582.594 887 14.791 731136164634862210 731118056419272470 11904 +1 C27H33NO5 [M + Na]+ C27H33NNaO5+ Alkaloids 0.964 Lysine alkaloids 0.719 Piperidine alkaloids 0.682 Organic acids and derivatives 0.920 Carboxylic acids and derivatives 0.936 Amino acids, peptides, and analogues 0.513 Amino acids and derivatives 0.511 Amino acids and derivatives 0.511 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Lactams; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 474.226 888 14.795 731136179977626424 731118056461215514 11905 +1 C25H45NO [M + H]+ C25H46NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.993 Lipids and lipid-like molecules 0.966 Fatty Acyls 0.960 Fatty amides 0.949 N-acyl amines 0.954 N-acyl amines 0.954 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 376.358 888 14.795 731136185455387536 731118056536712990 11906 +1 C27H33NO5 [M + H]+ C27H34NO5+ Shikimates and Phenylpropanoids 0.451 Coumarins 0.108 Isoquinoline alkaloids 0.073 Organoheterocyclic compounds 0.937 Benzopyrans 0.650 1-benzopyrans 0.671 1-benzopyrans 0.671 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 452.244 888 14.796 731136178790638366 731118056591238946 11907 +1 C38H50N6O4 [M + K]+ C38H50KN6O4+ Alkaloids 0.596 Peptide alkaloids 0.056 Piperidine alkaloids 0.057 Organic acids and derivatives 0.928 Carboxylic acids and derivatives 0.895 Amino acids, peptides, and analogues 0.840 Amino acids and derivatives 0.834 Amino acids and derivatives 0.834 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 693.354 888 14.797 731136219014014216 731118056633181990 11908 +1 C37H40N4O8 [M + H]+ C37H41N4O8+ Alkaloids 0.961 Tryptophan alkaloids 0.610 Pyrroloquinoline alkaloids 0.061 Organoheterocyclic compounds 0.998 Tetrapyrroles and derivatives 0.995 Tetrapyrroles and derivatives 0.995 Organic compounds; Organoheterocyclic compounds; Pyrroles; Pyrrolines; Imines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Tetrapyrroles and derivatives; Carbonyl compounds; Substituted pyrroles; Methyl esters; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 669.293 888 14.798 731136197597897741 731118056675125034 11909 +1 C36H44O12 [M + Na]+ C36H44NaO12+ Polyketides 0.561 Triterpenoids 0.378 Limonoids 0.412 Benzenoids 0.882 Benzenoids 0.882 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Methyl esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 691.274 888 14.798 731136241457735309 731118056717068078 11910 +2 C36H55N7O8 [M + H]+ C36H56N7O8+ Amino acids and Peptides 0.856 Oligopeptides 0.453 Linear peptides 0.169 Organic acids and derivatives 0.981 Carboxylic acids and derivatives 0.975 Amino acids, peptides, and analogues 0.845 Amino acids and derivatives 0.836 Alpha amino acid amides 0.676 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Phenol ethers; Benzenoids; Amines; Fatty Acyls; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 714.422 888 14.801 731136207186076832 731118056792565558 11912 +1 C28H37NO3 [M + Na]+ C28H37NNaO3+ Alkaloids 0.533 Tyrosine alkaloids 0.327 Isoquinoline alkaloids 0.283 Lipids and lipid-like molecules 0.813 Prenol lipids 0.784 Monoterpenoids 0.551 Aromatic monoterpenoids 0.567 Aromatic monoterpenoids 0.567 Organic compounds; Lipids and lipid-like molecules; Aromatic monoterpenoids; Prenol lipids; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Monoterpenoids; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 458.267 888 14.806 731136207550981290 731118056830314298 11913 +1 C27H37NO5 [M + H]+ C27H38NO5+ Alkaloids 0.645 Lysine alkaloids 0.381 Piperidine alkaloids 0.584 Organoheterocyclic compounds 0.990 Piperidines 0.935 N-acylpiperidines 0.938 N-acylpiperidines 0.938 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 456.275 888 14.806 731136193260987371 731118056868063038 11914 +1 C16H25FN2O2 [M + K]+ C16H25FKN2O2+ Alkaloids 0.687 Small peptides 0.175 Imidazole alkaloids 0.101 Organohalogen compounds 0.998 Aryl halides 0.650 Aryl fluorides 0.789 Aryl fluorides 0.789 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl fluorides; Organofluorides; Carbonyl compounds; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 335.152 889 14.809 731136184209679233 731118057031640910 11918 +1 C20H33NO [M + H]+ C20H34NO+ Fatty acids 0.998 Fatty amides 0.996 N-acyl amines 0.992 Lipids and lipid-like molecules 0.928 Fatty Acyls 0.918 Fatty amides 0.925 N-acyl amines 0.943 N-acyl amines 0.943 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 304.264 889 14.811 731136185207923596 731118057073583954 11919 +1 C33H46O7 [M + H]+ C33H47O7+ Terpenoids 0.466 Macrolides 0.439 Open-chain polyketides 0.048 Lipids and lipid-like molecules 0.743 Steroids and steroid derivatives 0.522 Steroids and steroid derivatives 0.522 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Alcohols and polyols; Ethers; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Oxanes; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 555.332 889 14.811 731136185761571734 731118057149081434 11921 +1 C26H37NO4 [M + H]+ C26H38NO4+ Alkaloids 0.482 Linear polyketides 0.518 Open-chain polyketides 0.277 Benzenoids 0.693 Benzenoids 0.693 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary alcohols; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 428.280 889 14.811 731136199036544046 731118057111332694 11920 +1 C33H46O7 [M + Na]+ C33H46NaO7+ Terpenoids 0.838 Triterpenoids 0.346 Limonoids 0.052 Lipids and lipid-like molecules 0.884 Prenol lipids 0.801 Prenol lipids 0.801 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 577.315 889 14.811 731136199846044729 731118057195218782 11922 +1 C41H72NO8P [M + H]+ C41H73NO8P+ Fatty acids 1.000 Glycerophospholipids 1.000 Glycerophosphoethanolamines 0.987 Lipids and lipid-like molecules 0.990 Glycerophospholipids 1.000 Glycerophosphoethanolamines 0.987 Phosphatidylethanolamines 0.972 Phosphatidylethanolamines 0.972 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Amino acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Monoalkylamines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphoethanolamines; Phosphatidylethanolamines; Carbonyl compounds; Glycerophosphoethanolamines; Amines; Primary amines; Alkyl phosphates; Dialkyl phosphates; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 738.508 889 14.813 731136200739431492 731118057287493478 11924 +1 C21H36N4O2 [M + Na]+ C21H36N4NaO2+ Alkaloids 0.743 Lysine alkaloids 0.435 Piperidine alkaloids 0.567 Organoheterocyclic compounds 0.999 Benzodioxoles 0.963 Benzodioxoles 0.963 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 399.273 889 14.813 731136192120136662 731118057333630826 11925 +1 C33H48N2O2 [M + H]+ C33H49N2O2+ Alkaloids 0.268 Linear polyketides 0.109 Open-chain polyketides 0.216 Benzenoids 0.545 Benzenoids 0.545 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 505.380 889 14.813 731136211128722650 731118057375573870 11926 +1 C33H49NO7 [M + H]+ C33H50NO7+ Polyketides 0.859 Linear polyketides 0.765 Open-chain polyketides 0.779 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Ethers 0.788 Alkyl aryl ethers 0.659 Alkyl aryl ethers 0.659 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 572.359 889 14.815 731136238513333819 731118057417516914 11927 +2 C33H52N4O6 [M + H]+ C33H53N4O6+ Polyketides 0.814 Linear polyketides 0.699 Open-chain polyketides 0.666 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.988 Amino acids, peptides, and analogues 0.790 Amino acids and derivatives 0.773 Amino acids and derivatives 0.773 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 601.395 889 14.818 731136265444960233 731118057455265654 11928 +1 C28H37NO3 [M + H]+ C28H38NO3+ Alkaloids 0.174 Lysine alkaloids 0.623 Piperidine alkaloids 0.868 Lipids and lipid-like molecules 0.719 Fatty Acyls 0.532 Fatty amides 0.535 N-acyl amines 0.640 N-acyl amines 0.640 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 436.285 889 14.819 731136212877747442 731118057497208698 11929 +1 C24H33NO3 [M + H]+ C24H34NO3+ Alkaloids 0.246 Lysine alkaloids 0.252 Piperidine alkaloids 0.545 Lipids and lipid-like molecules 0.784 Fatty Acyls 0.813 Fatty amides 0.749 N-acyl amines 0.736 N-acyl amines 0.736 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 384.254 889 14.822 731136233165596159 731118057534957438 11930 +1 C28H41NO4 [M + H]+ C28H42NO4+ Alkaloids 0.327 Fatty amides 0.099 Isoquinoline alkaloids 0.067 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.795 Alkyl aryl ethers 0.746 Alkyl aryl ethers 0.746 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 456.311 889 14.822 731136255672231730 731118057572706178 11931 +1 C33H41NO5 [M + H]+ C33H42NO5+ Alkaloids 0.228 Macrolides 0.266 Piperidine alkaloids 0.215 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.684 Alkyl aryl ethers 0.528 Alkyl aryl ethers 0.528 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 532.306 889 14.822 731136261326153610 731118057610454918 11932 +1 C28H44N2O3 [M + H]+ C28H45N2O3+ Alkaloids 0.329 Lysine alkaloids 0.372 Piperidine alkaloids 0.657 Lipids and lipid-like molecules 0.851 Fatty Acyls 0.860 Fatty amides 0.828 N-acyl amines 0.814 N-acyl amines 0.814 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 457.343 889 14.823 731136208679249099 731118057698535310 11934 +1 C19H31NO [M + H]+ C19H32NO+ Alkaloids 0.460 Lysine alkaloids 0.755 Piperidine alkaloids 0.818 Organoheterocyclic compounds 0.920 Piperidines 0.878 N-acylpiperidines 0.911 N-acylpiperidines 0.911 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 290.248 890 14.826 731136262286649242 731118057753061266 11935 +1 C40H54O3 [M - H2O + H]+ C40H53O2+ Terpenoids 1.000 Carotenoids (C40) 0.994 Carotenoids (C40, β-β) 0.644 Lipids and lipid-like molecules 0.988 Prenol lipids 0.996 Tetraterpenoids 0.902 Carotenoids 0.859 Xanthophylls 0.872 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 565.405 890 14.827 731136205994894468 731118057845335962 11937 +1 C29H38O3 [M + H]+ C29H39O3+ Terpenoids 0.999 Carotenoids (C40) 0.875 Apocarotenoids (β-) 0.330 Lipids and lipid-like molecules 0.988 Prenol lipids 0.980 Tetraterpenoids 0.548 Carotenoids 0.493 Xanthophylls 0.556 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Carboxylic acids and derivatives; Organooxygen compounds; Unsaturated fatty acids; Monocarboxylic acids and derivatives; Xanthophylls; Tetraterpenoids; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 435.290 890 14.827 731136225691346263 731118057992136606 11938 +1 C25H35NO3 [M + Na]+ C25H35NNaO3+ Alkaloids 0.919 Pseudoalkaloids (transamidation) 0.901 Cytochalasan alkaloids 0.418 Organic acids and derivatives 0.637 Carboxylic acids and derivatives 0.452 Carboxylic acid derivatives 0.501 Carboxylic acid derivatives 0.501 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 420.252 890 14.827 731136209358726359 731118058055051170 11939 +1 C38H53N3O3 [M + H]+ C38H54N3O3+ Alkaloids 0.667 Pseudoalkaloids (transamidation) 0.304 Steroidal alkaloids 0.315 Lipids and lipid-like molecules 0.511 Lipids and lipid-like molecules 0.511 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 600.418 890 14.828 731136219689297172 731118058185074598 11940 +1 C40H54O3 [M + H]+ C40H55O3+ Terpenoids 1.000 Carotenoids (C40) 0.992 Carotenoids (C40, β-β) 0.614 Lipids and lipid-like molecules 0.988 Prenol lipids 0.996 Tetraterpenoids 0.879 Carotenoids 0.849 Xanthophylls 0.859 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 583.415 890 14.828 731136231055861180 731118058268960682 11941 +1 C27H35NO3 [M + H]+ C27H36NO3+ Alkaloids 0.996 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 422.270 890 14.828 731136202375210065 731118058369623986 11943 +1 C26H37NO3 [M + H]+ C26H38NO3+ Fatty acids 0.235 Fatty amides 0.292 N-acyl amines 0.074 Lipids and lipid-like molecules 0.896 Fatty Acyls 0.911 Fatty amides 0.857 N-acyl amines 0.813 N-acyl amines 0.813 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 412.285 890 14.828 731136205453829233 731118058424149942 11944 +1 C49H70N2O6 [M + H]+ C49H71N2O6+ Alkaloids 0.302 Tyrosine alkaloids 0.299 Isoquinoline alkaloids 0.098 Lipids and lipid-like molecules 0.717 Fatty Acyls 0.632 Fatty amides 0.714 N-acyl amines 0.687 N-acyl amines 0.687 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 783.531 890 14.828 731136207974606006 731118058461898682 11945 +1 C44H68N2O4 [M + H]+ C44H69N2O4+ Alkaloids 0.242 Tyrosine alkaloids 0.186 Isoquinoline alkaloids 0.137 Lipids and lipid-like molecules 0.800 Fatty Acyls 0.813 Fatty amides 0.881 N-acyl amines 0.854 N-acyl amines 0.854 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Aralkylamines; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 689.525 890 14.829 731136196926809090 731118058503841726 11946 +1 C24H31NO4 [M + Na]+ C24H31NNaO4+ Polyketides 0.495 Polycyclic aromatic polyketides 0.035 Isoquinoline alkaloids 0.031 Organic acids and derivatives 0.984 Carboxylic acids and derivatives 0.948 Amino acids, peptides, and analogues 0.671 Amino acids and derivatives 0.671 Amino acids and derivatives 0.671 Organic compounds; Amino acids, peptides, and analogues; Ketones; Benzophenones; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Aniline and substituted anilines; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Diphenylmethanes; Carboxylic acid derivatives; Carboxylic acids; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Tertiary alkylarylamines; Benzoic acids; Aryl ketones; Dialkylarylamines; Organic oxides; Hydrocarbon derivatives; Phenylketones; Aryl-phenylketones; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 420.215 890 14.830 731136208205292737 731118058541590466 11947 +1 C40H54O4 [M + H]+ C40H55O4+ Terpenoids 1.000 Carotenoids (C40) 0.998 Carotenoids (C40, β-β) 0.627 Lipids and lipid-like molecules 0.990 Prenol lipids 0.997 Tetraterpenoids 0.926 Carotenoids 0.901 Xanthophylls 0.911 Organic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 599.411 890 14.830 731136225066394943 731118058587727814 11948 +1 C40H54O5 [M + H]+ C40H55O5+ Terpenoids 1.000 Carotenoids (C40) 0.996 Carotenoids (C40, β-β) 0.761 Lipids and lipid-like molecules 0.992 Prenol lipids 0.996 Tetraterpenoids 0.923 Carotenoids 0.900 Xanthophylls 0.911 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 615.405 890 14.830 731136231655646663 731118058629670858 11949 +1 C24H31NO4 [M + H]+ C24H32NO4+ Polyketides 0.718 Flavonoids 0.090 Chalcones 0.106 Organic acids and derivatives 0.984 Carboxylic acids and derivatives 0.959 Amino acids, peptides, and analogues 0.858 Amino acids and derivatives 0.857 Amino acids and derivatives 0.857 Organic compounds; Amino acids, peptides, and analogues; Ketones; Benzophenones; Phenols; Aminophenols; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Aniline and substituted anilines; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Diphenylmethanes; Carboxylic acid derivatives; Carboxylic acid esters; Benzoic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Tertiary alkylarylamines; Aryl ketones; Vinylogous acids; Dialkylarylamines; Organic oxides; Hydrocarbon derivatives; Phenylketones; Aryl-phenylketones; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 398.233 890 14.830 731136226513429859 731118058709362638 11950 +1 C32H46N2O2 [M + H]+ C32H47N2O2+ Alkaloids 0.500 Pseudoalkaloids (transamidation) 0.153 Steroidal alkaloids 0.349 Lipids and lipid-like molecules 0.581 Steroids and steroid derivatives 0.571 Steroids and steroid derivatives 0.571 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Phenols; Steroids and steroid derivatives; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 491.364 890 14.832 731136203432174692 731118058860357586 11952 +1 C15H24O [M - H2O + H]+ C15H23+ Terpenoids 0.996 Sesquiterpenoids 0.969 Caryophyllane sesquiterpenoids 0.147 Lipids and lipid-like molecules 0.866 Prenol lipids 0.875 Sesquiterpenoids 0.723 Sesquiterpenoids 0.723 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 203.180 890 14.832 731136232662279663 731118058902300630 11953 +1 C27H35NO3 [M + Na]+ C27H35NNaO3+ Amino acids and Peptides 0.293 Linear polyketides 0.229 Open-chain polyketides 0.112 Lipids and lipid-like molecules 0.604 Lipids and lipid-like molecules 0.604 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 444.252 890 14.832 731136244548937379 731118058948437978 11954 +1 C23H39NO2 [M + H]+ C23H40NO2+ Fatty acids 0.998 Fatty amides 0.987 N-acyl amines 0.946 Lipids and lipid-like molecules 0.940 Fatty Acyls 0.916 Fatty amides 0.892 N-acyl amines 0.914 N-acyl amines 0.914 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 362.306 890 14.832 731136264954226654 731118058990381022 11955 +1 C25H35NO3 [M + H]+ C25H36NO3+ Alkaloids 0.998 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 398.270 890 14.833 731136206535959699 731118059036518370 11956 +1 C35H54N2O5 [M + Na]+ C35H54N2NaO5+ Amino acids and Peptides 0.240 Linear polyketides 0.215 Open-chain polyketides 0.167 Benzenoids 0.808 Benzenoids 0.808 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 605.396 890 14.836 731136260483098478 731118059074267110 11957 +1 C22H39NO2 [M + H]+ C22H40NO2+ Fatty acids 0.997 Fatty amides 0.967 N-acyl ethanolamines (endocannabinoids) 0.492 Lipids and lipid-like molecules 0.936 Fatty Acyls 0.934 Fatty amides 0.920 N-acyl amines 0.891 N-acyl amines 0.891 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 350.306 890 14.836 731136262374729630 731118059120404458 11958 +1 C31H43NO5 [M + H]+ C31H44NO5+ Alkaloids 0.607 Pseudoalkaloids (transamidation) 0.334 Isoquinoline alkaloids 0.128 Benzenoids 0.966 Phenol ethers 0.830 Anisoles 0.738 Anisoles 0.738 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 510.322 890 14.837 731136268146092077 731118059158153198 11959 +1 C33H59N3O3 [M + K]+ C33H59KN3O3+ Alkaloids 0.689 Pseudoalkaloids (transamidation) 0.720 Steroidal alkaloids 0.681 Lipids and lipid-like molecules 0.731 Steroids and steroid derivatives 0.520 Steroids and steroid derivatives 0.520 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary alcohols; Carbonyl compounds; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 584.421 890 14.840 731136309778754028 731118059200096242 11960 +1 C28H48N2O2 [M + H]+ C28H49N2O2+ Alkaloids 0.591 Lysine alkaloids 0.277 Piperidine alkaloids 0.355 Lipids and lipid-like molecules 0.646 Steroids and steroid derivatives 0.507 Steroids and steroid derivatives 0.507 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 445.379 890 14.840 731136263406528447 731118059242039286 11961 +1 C18H35NO [M + H]+ C18H36NO+ Fatty acids 1.000 Fatty amides 1.000 Primary amides 0.974 Lipids and lipid-like molecules 0.951 Fatty Acyls 0.953 Fatty amides 0.957 N-acyl amines 0.818 N-acyl amines 0.818 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 282.279 891 14.844 731136203625112687 731118059279788026 11962 +1 C27H42N2O3 [M + H]+ C27H43N2O3+ Alkaloids 0.798 Lysine alkaloids 0.856 Piperidine alkaloids 0.960 Organoheterocyclic compounds 0.999 Benzodioxoles 0.718 Benzodioxoles 0.718 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 443.327 891 14.845 731136238655940174 731118059321731070 11963 +1 C36H66N2O2 [M + H]+ C36H67N2O2+ Fatty acids 0.999 Fatty amides 0.991 N-acyl amines 0.774 Lipids and lipid-like molecules 0.978 Fatty Acyls 0.964 Fatty amides 0.978 N-acyl amines 0.946 N-acyl amines 0.946 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 559.520 891 14.848 731136206527571088 731118059363674114 11964 +1 C26H33NO3 [M + H]+ C26H34NO3+ Alkaloids 0.349 Lysine alkaloids 0.565 Piperidine alkaloids 0.759 Organoheterocyclic compounds 0.998 Benzodioxoles 0.868 Benzodioxoles 0.868 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 408.254 891 14.849 731136228774159761 731118059401422854 11965 +1 C28H55N7O7 [M + H]+ C28H56N7O7+ Amino acids and Peptides 0.901 Oligopeptides 0.819 Cyclic peptides 0.671 Organic acids and derivatives 0.993 Carboxylic acids and derivatives 0.980 Amino acids, peptides, and analogues 0.780 Peptides 0.574 Peptides 0.574 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 602.426 891 14.850 731136225229972811 731118059439171594 11966 +1 C21H33NO [M + H]+ C21H34NO+ Fatty acids 0.831 Fatty amides 0.679 N-acyl amines 0.738 Organoheterocyclic compounds 0.812 Piperidines 0.729 N-acylpiperidines 0.819 N-acylpiperidines 0.819 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 316.264 891 14.850 731136232599365096 731118059481114638 11967 +1 C14H34N4 [M + Na]+ C14H34N4Na+ Alkaloids 0.722 Guanidine alkaloids 0.265 Tricyclic guanidine alkaloids 0.136 Organic nitrogen compounds 1.000 Organonitrogen compounds 0.999 Organonitrogen compounds 0.999 Organic compounds; Organonitrogen compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic nitrogen compounds; Chemical entities 281.267 891 14.852 731136265684035599 731118059523057682 11968 +2 C38H58O4 [M + Na]+ C38H58NaO4+ Terpenoids 1.000 Carotenoids (C40) 0.993 Carotenoids (C40, β-β) 0.657 Lipids and lipid-like molecules 0.988 Prenol lipids 0.995 Tetraterpenoids 0.896 Carotenoids 0.854 Xanthophylls 0.859 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Dialkyl ethers; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 601.422 891 14.853 731136244150478489 731118059560806422 11969 +1 C28H35NO3 [M + H]+ C28H36NO3+ Alkaloids 0.626 Lysine alkaloids 0.859 Piperidine alkaloids 0.960 Organoheterocyclic compounds 0.999 Benzodioxoles 0.953 Benzodioxoles 0.953 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 434.269 891 14.854 731136263414917059 731118059602749466 11970 +1 C19H33NO [M + H]+ C19H34NO+ Fatty acids 0.915 Fatty amides 0.761 N-acyl amines 0.715 Organoheterocyclic compounds 0.827 Piperidines 0.667 N-acylpiperidines 0.757 N-acylpiperidines 0.757 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 292.264 891 14.856 731136245316495014 731118059644692510 11971 +1 C25H34O10 [M + H]+ C25H35O10+ Shikimates and Phenylpropanoids 0.533 Lignans 0.795 Dibenzocyclooctadienes lignans 0.344 Benzenoids 0.940 Phenol ethers 0.765 Anisoles 0.760 Anisoles 0.760 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 495.223 891 14.858 731136509373100538 731118059707607074 11972 +1 C37H50N2O5 [M + H]+ C37H51N2O5+ Amino acids and Peptides 0.575 Small peptides 0.097 Linear peptides 0.057 Organic acids and derivatives 0.990 Carboxylic acids and derivatives 0.989 Amino acids, peptides, and analogues 0.656 Amino acids and derivatives 0.653 Amino acids and derivatives 0.653 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carboxylic acid esters; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 603.380 892 14.861 731136229990507938 731118059749550118 11973 +1 C18H33NO [M + H]+ C18H34NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.997 Lipids and lipid-like molecules 0.986 Fatty Acyls 0.987 Fatty amides 0.978 N-acyl amines 0.984 N-acyl amines 0.984 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 280.264 892 14.861 731136245605901995 731118059812464682 11974 +1 C18H19NO3 [M + H]+ C18H20NO3+ Alkaloids 0.868 Lysine alkaloids 0.915 Piperidine alkaloids 0.921 Organoheterocyclic compounds 1.000 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 298.144 892 14.864 731136231877944786 731118059858602030 11975 +1 C26H35NO4 [M + H]+ C26H36NO4+ Alkaloids 0.864 Lysine alkaloids 0.612 Piperidine alkaloids 0.826 Organoheterocyclic compounds 0.985 Piperidines 0.884 N-acylpiperidines 0.762 N-acylpiperidines 0.762 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 426.265 892 14.874 731136311339035149 731118059896350770 11976 +1 C27H41NO4 [M + Na]+ C27H41NNaO4+ Alkaloids 0.791 Tyrosine alkaloids 0.522 Piperidine alkaloids 0.476 Organoheterocyclic compounds 0.945 Piperidines 0.778 N-acylpiperidines 0.773 N-acylpiperidines 0.773 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 466.293 893 14.876 731136208251430086 731118060009596990 11979 +1 C35H48O8 [M + Na]+ C35H48NaO8+ Polyketides 0.508 Meroterpenoids 0.164 Depsides and depsidones 0.210 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.692 Alkyl aryl ethers 0.621 Alkyl aryl ethers 0.621 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alkyl aryl ethers; Phenols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 619.325 893 14.876 731136232213489117 731118059934099510 11977 +1 C27H41NO4 [M + H]+ C27H42NO4+ Alkaloids 0.980 Lysine alkaloids 0.773 Piperidine alkaloids 0.967 Organoheterocyclic compounds 0.992 Piperidines 0.983 N-acylpiperidines 0.938 N-acylpiperidines 0.938 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Phenols; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 444.311 893 14.876 731136232813274612 731118059971848250 11978 +1 C27H37NO3 [M + H]+ C27H38NO3+ Alkaloids 0.749 Lysine alkaloids 0.915 Piperidine alkaloids 0.979 Organoheterocyclic compounds 0.997 Benzodioxoles 0.975 Benzodioxoles 0.975 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 424.285 893 14.876 731136247258457795 731118060089288770 11980 +1 C37H55NO8 [M + H]+ C37H56NO8+ Polyketides 0.667 Macrolides 0.816 Open-chain polyketides 0.649 Lipids and lipid-like molecules 0.520 Lipids and lipid-like molecules 0.520 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Dialkyl ethers; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 642.401 893 14.880 731136265633703932 731118060198340682 11983 +1 C35H51NO8 [M + H]+ C35H52NO8+ Polyketides 0.870 Linear polyketides 0.975 Open-chain polyketides 0.961 Lipids and lipid-like molecules 0.569 Lipids and lipid-like molecules 0.569 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Dialkyl ethers; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 614.370 893 14.880 731136324790168223 731118060139620422 11982 +1 C26H35NO3 [M + H]+ C26H36NO3+ Alkaloids 0.454 Lysine alkaloids 0.778 Piperidine alkaloids 0.928 Lipids and lipid-like molecules 0.625 Fatty Acyls 0.559 Fatty amides 0.497 N-acyl amines 0.580 N-acyl amines 0.580 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 410.270 893 14.881 731136223715829045 731118060248672334 11984 +1 C45H67NO8 [M + Na]+ C45H67NNaO8+ Polyketides 0.673 Macrolides 0.929 Open-chain polyketides 0.431 Phenylpropanoids and polyketides 0.506 Macrolides and analogues 0.725 Macrolides and analogues 0.725 Organic compounds; Organoheterocyclic compounds; Lactones; Ketones; Alcohols and polyols; Macrolides and analogues; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 772.477 893 14.883 731136233283036684 731118060315781202 11985 +1 C24H33NO3 [M + H]+ C24H34NO3+ Alkaloids 0.729 Lysine alkaloids 0.835 Piperidine alkaloids 0.965 Lipids and lipid-like molecules 0.654 Fatty Acyls 0.668 Fatty amides 0.603 N-acyl amines 0.593 N-acyl amines 0.593 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 384.254 893 14.885 731136226681202029 731118060361918550 11986 +1 C19H34N6O4 [M + Na]+ C19H34N6NaO4+ Amino acids and Peptides 0.946 Small peptides 0.646 Tripeptides 0.707 Organic acids and derivatives 0.971 Carboxylic acids and derivatives 0.930 Amino acids, peptides, and analogues 0.898 Peptides 0.625 Peptides 0.625 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Guanidines; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; Amines; Primary amines; N-acylpyrrolidines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Valine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 433.255 893 14.885 731136230518990254 731118060408055898 11987 +1 C26H35NO3 [M + Na]+ C26H35NNaO3+ Fatty acids 0.344 Fatty amides 0.558 N-acyl amines 0.303 Lipids and lipid-like molecules 0.590 Fatty Acyls 0.463 Fatty amides 0.586 N-acyl amines 0.652 N-acyl amines 0.652 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 432.252 893 14.886 731136233622775316 731118060445804638 11988 +1 C29H48O2 [M + H]+ C29H49O2+ Terpenoids 1.000 Meroterpenoids 1.000 Prenyl quinone meroterpenoids 1.000 Lipids and lipid-like molecules 0.891 Prenol lipids 0.948 Quinone and hydroquinone lipids 0.998 Vitamin E compounds 0.998 Tocopherols 0.905 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Benzopyrans; Alkyl aryl ethers; Phenols; Tocopherols; Ethers; Prenol lipids; Organooxygen compounds; Quinone and hydroquinone lipids; Vitamin E compounds; Diterpenoids; Benzenoids; 1-benzopyrans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 429.373 893 14.886 731136235724121637 731118060529690722 11989 +5 C40H70N4O8 [M + K]+ C40H70KN4O8+ Amino acids and Peptides 0.897 Oligopeptides 0.999 Lipopeptides 0.764 Organic acids and derivatives 0.999 Peptidomimetics 0.755 Depsipeptides 0.749 Cyclic depsipeptides 0.767 Cyclic depsipeptides 0.767 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Lactones; Alpha amino acids and derivatives; Macrolactams; Alcohols and polyols; Macrolides and analogues; Lactams; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Alpha amino acid esters; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary alcohols; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Peptidomimetics; Carbonyl compounds; Macrolide lactams; Depsipeptides; Cyclic depsipeptides; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 773.480 893 14.886 731136240841172589 731118060571633766 11991 +1 C28H42N2O3 [M + H]+ C28H43N2O3+ Alkaloids 0.150 Linear polyketides 0.051 N-acyl amines 0.030 Organic acids and derivatives 0.996 Carboxylic acids and derivatives 0.984 Amino acids, peptides, and analogues 0.602 Amino acids and derivatives 0.600 Amino acids and derivatives 0.600 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 455.327 893 14.886 731136416423128682 731118060609382506 11992 +1 C28H41N3O3 [M + H]+ C28H42N3O3+ Alkaloids 0.618 Pseudoalkaloids (transamidation) 0.455 Steroidal alkaloids 0.065 Organic acids and derivatives 0.851 Carboxylic acids and derivatives 0.717 Amino acids, peptides, and analogues 0.600 Amino acids and derivatives 0.593 Amino acids and derivatives 0.593 Organic compounds; Amino acids, peptides, and analogues; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; 1,2-aminoalcohols; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Alkanolamines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 468.323 893 14.887 731136238488167984 731118060731017330 11994 +1 C26H35NO3 [M + K]+ C26H35KNO3+ Alkaloids 0.887 Tyrosine alkaloids 0.813 Isoquinoline alkaloids 0.625 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Ethers 0.660 Alkyl aryl ethers 0.619 Alkyl aryl ethers 0.619 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 448.225 893 14.887 731136510312624652 731118060651325550 11993 +1 C22H33NO [M + H]+ C22H34NO+ Alkaloids 0.465 Lysine alkaloids 0.650 Piperidine alkaloids 0.685 Organoheterocyclic compounds 0.898 Piperidines 0.904 N-acylpiperidines 0.931 N-acylpiperidines 0.931 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 328.264 893 14.888 731136265503680498 731118060777154678 11996 +1 C30H46N2O3 [M + H]+ C30H47N2O3+ Alkaloids 0.320 Flavonoids 0.047 Chalcones 0.029 Benzenoids 0.893 Benzene and substituted derivatives 0.763 Phenoxy compounds 0.524 Phenoxy compounds 0.524 Organic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 483.358 893 14.889 731136235623458329 731118060814903418 11997 +1 C35H51FN6O4 [M + Na]+ C35H51FN6NaO4+ Alkaloids 0.875 Pseudoalkaloids (transamidation) 0.143 Tropane alkaloids 0.057 Organic acids and derivatives 0.603 Carboxylic acids and derivatives 0.611 Amino acids, peptides, and analogues 0.603 Amino acids and derivatives 0.603 Amino acids and derivatives 0.603 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Halobenzenes; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Azoles; Carboxylic acid amides; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Organofluorides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aryl halides; Aralkylamines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 661.385 893 14.890 731136510878855700 731118060856846462 11998 +1 C20H31NO [M + H]+ C20H32NO+ Fatty acids 0.572 Fatty amides 0.735 N-acyl amines 0.777 Lipids and lipid-like molecules 0.651 Fatty Acyls 0.510 Fatty amides 0.606 N-acyl amines 0.651 N-acyl amines 0.651 Organic compounds; Lipids and lipid-like molecules; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 302.248 893 14.891 731136512049066522 731118060894595202 11999 +1 C41H78N2O2 [M + Na]+ C41H78N2NaO2+ Fatty acids 0.998 Fatty amides 0.987 N-acyl amines 0.576 Lipids and lipid-like molecules 0.988 Fatty Acyls 0.981 Fatty amides 0.988 N-acyl amines 0.944 N-acyl amines 0.944 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 653.598 894 14.894 731136230737094073 731118060932343942 12000 +1 C34H39N5O4 [M + H]+ C34H40N5O4+ Alkaloids 0.574 Linear polyketides 0.147 Other indole diketopiperazine alkaloids 0.053 Benzenoids 0.982 Phenol ethers 0.823 Anisoles 0.808 Anisoles 0.808 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 582.307 894 14.895 731136247690471118 731118060974286986 12001 +1 C40H56O5 [M + H]+ C40H57O5+ Terpenoids 0.997 Carotenoids (C40) 0.991 Carotenoids (C40, β-β) 0.728 Lipids and lipid-like molecules 0.984 Prenol lipids 0.970 Tetraterpenoids 0.903 Carotenoids 0.888 Xanthophylls 0.914 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 617.420 894 14.895 731136323586402944 731118061012035726 12002 +1 C33H53N [M + H]+ C33H54N+ Alkaloids 0.907 Nicotinic acid alkaloids 0.493 Pyridine alkaloids 0.497 Organoheterocyclic compounds 0.803 Pyridines and derivatives 0.469 Pyridinium derivatives 0.516 Pyridinium derivatives 0.516 Organic compounds; Organoheterocyclic compounds; Organonitrogen compounds; Pyridinium derivatives; Organic cations; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic nitrogen compounds; Chemical entities 464.426 894 14.895 731136235703150116 731118061053978770 12003 +1 C42H54O5 [M + H]+ C42H55O5+ Terpenoids 1.000 Carotenoids (C40) 0.994 Carotenoids (C40, β-β) 0.622 Lipids and lipid-like molecules 0.978 Prenol lipids 0.988 Tetraterpenoids 0.927 Carotenoids 0.909 Xanthophylls 0.926 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organooxygen compounds; Dialkyl ethers; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Tertiary alcohols; Oxepanes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 639.403 894 14.896 731136239285085788 731118061133670554 12005 +1 C38H53N3O3 [M + H]+ C38H54N3O3+ Alkaloids 0.932 Pseudoalkaloids (transamidation) 0.793 Steroidal alkaloids 0.738 Lipids and lipid-like molecules 0.547 Lipids and lipid-like molecules 0.547 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 600.418 894 14.897 731136255529625383 731118061175613598 12006 +1 C15H32FNO2 [M + Na]+ C15H32FNNaO2+ Alkaloids 0.337 Fatty amides 0.206 N-acyl amines 0.074 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Ethers 0.857 Acetals 0.660 Acetals 0.660 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Ethers; Organohalogen compounds; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Alkyl fluorides; Organofluorides; Acetals; Dialkylamines; Amines; Alkanolamines; Alkyl halides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 300.230 894 14.898 731136256532064070 731118061213362338 12007 +1 C40H54O4 [M - H2O + H]+ C40H53O3+ Terpenoids 1.000 Carotenoids (C40) 0.997 Carotenoids (C40, β-β) 0.550 Lipids and lipid-like molecules 0.989 Prenol lipids 0.996 Tetraterpenoids 0.925 Carotenoids 0.882 Xanthophylls 0.892 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organooxygen compounds; Dialkyl ethers; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Carbonyl compounds; Alpha,beta-unsaturated carbonyl compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 581.400 894 14.899 731136285825083642 731118061322414250 12009 +1 C18H31NO [M + H]+ C18H32NO+ Fatty acids 0.998 Fatty amides 0.993 N-acyl amines 0.967 Lipids and lipid-like molecules 0.936 Fatty Acyls 0.936 Fatty amides 0.918 N-acyl amines 0.923 N-acyl amines 0.923 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 278.248 894 14.900 731136240174278246 731118061427271858 12011 +1 C25H31NO3 [M + Na]+ C25H31NNaO3+ Alkaloids 0.602 Pseudoalkaloids (transamidation) 0.159 Open-chain polyketides 0.120 Benzenoids 0.849 Benzenoids 0.849 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 416.220 894 14.902 731136248189593309 731118061473409206 12012 +1 C23H33NO [M + H]+ C23H34NO+ Amino acids and Peptides 0.287 Fatty amides 0.109 N-acyl amines 0.255 Organoheterocyclic compounds 0.456 Piperidines 0.220 N-acylpiperidines 0.502 N-acylpiperidines 0.502 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 340.264 894 14.903 731136246419596973 731118061511157946 12013 +1 C30H41NO4 [M + H]+ C30H42NO4+ Amino acids and Peptides 0.778 Cyclic polyketides 0.671 3-Decalinoyltetramic acids 0.461 Lipids and lipid-like molecules 0.677 Prenol lipids 0.652 Monoterpenoids 0.522 Monoterpenoids 0.522 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alkyl aryl ethers; Enols; Pyrrolidines; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monoterpenoids; Carbonyl compounds; Benzenoids; Vinylogous acids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 480.311 894 14.907 731136310860884471 731118061553100990 12014 +1 C33H48N2O2 [M + H]+ C33H49N2O2+ Alkaloids 0.895 Pseudoalkaloids (transamidation) 0.605 Steroidal alkaloids 0.585 Benzenoids 0.809 Benzene and substituted derivatives 0.664 Benzene and substituted derivatives 0.664 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 505.380 895 14.910 731136263037429684 731118061632792774 12016 +1 C27H35NO3 [M + H]+ C27H36NO3+ Alkaloids 0.997 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 422.270 895 14.912 731136272587860063 731118061670541514 12017 +1 C21H37NO2 [M + H]+ C21H38NO2+ Fatty acids 1.000 Fatty amides 0.998 N-acyl ethanolamines (endocannabinoids) 0.872 Lipids and lipid-like molecules 0.968 Fatty Acyls 0.969 Fatty amides 0.955 N-acyl amines 0.947 N-acyl amines 0.947 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acylethanolamines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 336.290 895 14.914 731136250823616248 731118061708290254 12018 +1 C43H66N2O4 [M + H]+ C43H67N2O4+ Alkaloids 0.417 Pseudoalkaloids (transamidation) 0.209 Steroidal alkaloids 0.279 Benzenoids 0.627 Benzenoids 0.627 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 675.510 895 14.921 731136252002215682 731118061746038994 12019 +1 C23H41NO2 [M + H]+ C23H42NO2+ Fatty acids 0.999 Fatty amides 0.978 N-acyl amines 0.514 Lipids and lipid-like molecules 0.964 Fatty Acyls 0.949 Fatty amides 0.948 N-acyl amines 0.926 N-acyl amines 0.926 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 364.321 895 14.922 731136419526913653 731118061787982038 12020 +1 C33H48N2O5 [M + H]+ C33H49N2O5+ Alkaloids 0.363 Oligopeptides 0.093 Phenylethylamines 0.080 Lipids and lipid-like molecules 0.717 Fatty Acyls 0.665 Fatty amides 0.703 N-acyl amines 0.593 N-acyl amines 0.593 Organic compounds; Lipids and lipid-like molecules; Phenols; Catechols; Catecholamines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Benzenediols; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 553.364 895 14.922 731136241432569472 731118061825730778 12021 +1 C33H40O11 [M + H]+ C33H41O11+ Terpenoids 0.931 Triterpenoids 0.886 Limonoids 0.919 Lipids and lipid-like molecules 0.783 Prenol lipids 0.615 Triterpenoids 0.585 Limonoids 0.774 Limonoids 0.774 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Naphthalenes; Lactones; Furans; Pyrans; Ketones; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Delta valerolactones; Triterpenoids; Naphthopyrans; Carbonyl compounds; Limonoids; Benzenoids; Methyl esters; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 613.266 896 14.927 731136914131828916 731118061867673822 12022 +1 C28H44N2O3 [M + H]+ C28H45N2O3+ Alkaloids 0.162 Fatty amides 0.267 Piperidine alkaloids 0.306 Lipids and lipid-like molecules 0.872 Fatty Acyls 0.874 Fatty amides 0.877 N-acyl amines 0.866 N-acyl amines 0.866 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 457.343 896 14.928 731136266258655254 731118061905422562 12023 +1 C27H39NO4 [M + H]+ C27H40NO4+ Alkaloids 0.979 Lysine alkaloids 0.996 Piperidine alkaloids 0.999 Organoheterocyclic compounds 1.000 Benzodioxoles 0.991 Benzodioxoles 0.991 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 442.296 896 14.928 731136246570591928 731118061943171302 12024 +1 C26H39NO4 [M + H]+ C26H40NO4+ Polyketides 0.216 Linear polyketides 0.401 Open-chain polyketides 0.229 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.834 Alkyl aryl ethers 0.692 Alkyl aryl ethers 0.692 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 430.296 896 14.930 731136345338063801 731118061985114346 12025 +1 C23H35NO [M + H]+ C23H36NO+ Fatty acids 0.998 Fatty amides 0.996 N-acyl amines 0.995 Lipids and lipid-like molecules 0.983 Fatty Acyls 0.978 Fatty amides 0.980 N-acyl amines 0.973 N-acyl amines 0.973 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 342.280 896 14.931 731136249162671849 731118062022863086 12026 +1 C36H46N2O4 [M + Na]+ C36H46N2NaO4+ Fatty acids 0.474 Linear polyketides 0.229 Open-chain polyketides 0.069 Benzenoids 0.972 Benzene and substituted derivatives 0.930 Benzene and substituted derivatives 0.930 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 593.336 896 14.931 731136252677498637 731118062102554870 12028 +1 C36H46N2O4 [M + H]+ C36H47N2O4+ Alkaloids 0.576 Tyrosine alkaloids 0.116 Isoquinoline alkaloids 0.156 Organic acids and derivatives 0.822 Carboxylic acids and derivatives 0.768 Amino acids, peptides, and analogues 0.616 Amino acids and derivatives 0.616 Amino acids and derivatives 0.616 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 571.354 896 14.931 731136294683453780 731118062064806130 12027 +1 C22H39NO2 [M + H]+ C22H40NO2+ Fatty acids 1.000 Fatty amides 0.999 N-acyl ethanolamines (endocannabinoids) 0.997 Lipids and lipid-like molecules 0.974 Fatty Acyls 0.977 Fatty amides 0.971 N-acyl amines 0.956 N-acyl amines 0.956 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acylethanolamines; Secondary carboxylic acid amides; Carbonyl compounds; 1,2-aminoalcohols; Amines; Alkanolamines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 350.306 896 14.934 731136916950401253 731118062148692218 12029 +2 C25H49N3O [M + Na]+ C25H49N3NaO+ Alkaloids 0.391 Histidine alkaloids 0.175 Imidazole alkaloids 0.177 Organoheterocyclic compounds 0.983 Azoles 0.830 Azoles 0.830 Organic compounds; Organoheterocyclic compounds; Organonitrogen compounds; Organooxygen compounds; Azoles; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 430.377 896 14.939 731136249955395316 731118062186440958 12030 +1 C36H44O12 [M + H]+ C36H45O12+ Polyketides 0.826 Aromatic polyketides 0.668 Depsides and depsidones 0.659 Benzenoids 0.767 Benzenoids 0.767 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Methyl esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 669.292 896 14.940 731136283656628424 731118062224189698 12031 +3 C23H44N2O4 [M + Na]+ C23H44N2NaO4+ Fatty acids 0.761 Fatty amides 0.216 N-acyl amines 0.220 Organic acids and derivatives 0.973 Carboxylic acids and derivatives 0.968 Amino acids, peptides, and analogues 0.742 Amino acids and derivatives 0.728 Amino acids and derivatives 0.728 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 435.320 896 14.941 731136254753679133 731118062362601738 12033 +1 C26H41NO4 [M - H2O + H]+ C26H40NO3+ Alkaloids 0.444 Pseudoalkaloids (transamidation) 0.496 Open-chain polyketides 0.514 Lipids and lipid-like molecules 0.652 Lipids and lipid-like molecules 0.652 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary alcohols; Carbonyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 414.301 896 14.941 731136257177986891 731118062261938438 12032 +1 C26H41NO4 [M + Na]+ C26H41NNaO4+ Alkaloids 0.340 Pseudoalkaloids (transamidation) 0.412 Cytochalasan alkaloids 0.050 Lipids and lipid-like molecules 0.546 Lipids and lipid-like molecules 0.546 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Dialkyl ethers; Carbonyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 454.293 897 14.943 731136513529655864 731118062400350478 12035 +1 C26H41NO4 [M + H]+ C26H42NO4+ Fatty acids 0.513 Fatty amides 0.407 Open-chain polyketides 0.096 Lipids and lipid-like molecules 0.642 Fatty Acyls 0.666 Fatty amides 0.704 N-acyl amines 0.752 N-acyl amines 0.752 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 432.311 897 14.943 731136268347418681 731118062438099218 12036 +1 C26H41NO4 [M + K]+ C26H41KNO4+ Alkaloids 0.890 Pseudoalkaloids (transamidation) 0.861 Steroidal alkaloids 0.402 Organoheterocyclic compounds 0.481 Piperidines 0.563 Piperidines 0.563 Organic compounds; Alcohols and polyols; Piperidines; Ethers; Organonitrogen compounds; Organooxygen compounds; Amines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 470.267 897 14.944 731136296898046315 731118062480042262 12037 +1 C33H47NO7 [M + H]+ C33H48NO7+ Polyketides 0.545 Macrolides 0.469 Open-chain polyketides 0.339 Organic nitrogen compounds 0.999 Organonitrogen compounds 0.998 Amines 0.675 Aralkylamines 0.580 Aralkylamines 0.580 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Secondary alcohols; Carbonyl compounds; Benzenoids; Amines; Aralkylamines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 570.344 897 14.945 731136454037647345 731118062521985306 12038 +1 C20H33NO [M + H]+ C20H34NO+ Fatty acids 0.998 Fatty amides 0.996 N-acyl amines 0.935 Lipids and lipid-like molecules 0.781 Fatty Acyls 0.791 Fatty amides 0.822 N-acyl amines 0.829 N-acyl amines 0.829 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 304.264 897 14.945 731136301264316809 731118062559734046 12039 +1 C17H34FNO2 [M + Na]+ C17H34FNNaO2+ Alkaloids 0.447 Ornithine alkaloids 0.187 N-acyl amines 0.118 Lipids and lipid-like molecules 0.464 Fatty Acyls 0.442 Fatty amides 0.571 N-acyl amines 0.511 N-acyl amines 0.511 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Alkyl fluorides; Carboxylic acid derivatives; N-acyl amines; Organofluorides; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Alkyl halides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 326.246 897 14.945 731136302723934627 731118062601677090 12040 +1 C29H50N2O2 [M + H]+ C29H51N2O2+ Fatty acids 0.502 Linear polyketides 0.203 Open-chain polyketides 0.150 Lipids and lipid-like molecules 0.898 Fatty Acyls 0.645 Fatty amides 0.691 N-acyl amines 0.717 N-acyl amines 0.717 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 459.395 897 14.946 731136937364079007 731118062681368870 12041 +1 C21H33NO [M + H]+ C21H34NO+ Fatty acids 0.995 Fatty amides 0.986 N-acyl amines 0.974 Lipids and lipid-like molecules 0.851 Fatty Acyls 0.807 Fatty amides 0.860 N-acyl amines 0.859 N-acyl amines 0.859 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 316.264 897 14.948 731136254002898708 731118062719117610 12042 +1 C29H48O2 [M + H]+ C29H49O2+ Terpenoids 1.000 Meroterpenoids 1.000 Prenyl quinone meroterpenoids 1.000 Lipids and lipid-like molecules 0.895 Prenol lipids 0.945 Quinone and hydroquinone lipids 0.998 Vitamin E compounds 0.998 Tocopherols 0.889 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Benzopyrans; Alkyl aryl ethers; Phenols; Tocopherols; Ethers; Prenol lipids; Organooxygen compounds; Quinone and hydroquinone lipids; Vitamin E compounds; Diterpenoids; Benzenoids; 1-benzopyrans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 429.373 897 14.948 731136257987487582 731118062807197998 12043 +1 C25H39NO3 [M + H]+ C25H40NO3+ Fatty acids 0.862 Fatty amides 0.882 N-acyl amines 0.179 Lipids and lipid-like molecules 0.956 Fatty Acyls 0.964 Fatty amides 0.964 N-acyl amines 0.929 N-acyl amines 0.929 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 402.301 897 14.951 731136255806449471 731118062857529650 12044 +1 C26H31NO3 [M + H]+ C26H32NO3+ Alkaloids 0.314 Fatty amides 0.182 Pyridine alkaloids 0.103 Benzenoids 0.911 Benzene and substituted derivatives 0.543 Benzene and substituted derivatives 0.543 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 406.236 897 14.951 731136271287625811 731118062895278390 12045 +8 C41H83O7P [M + K]+ C41H83KO7P+ Fatty acids 1.000 Glycerophospholipids 1.000 Glycerophosphates 1.000 Lipids and lipid-like molecules 0.993 Glycerophospholipids 0.991 Glycerophosphates 0.995 Diacylglycerophosphates 0.898 1,2-diacylglycerol-3-phosphates 0.907 Organic compounds; Lipids and lipid-like molecules; Glycerolipids; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Organic phosphoric acids and derivatives; Phosphate esters; Carboxylic acid derivatives; Carboxylic acid esters; 1,2-diacylglycerol-3-phosphates; 1-alkyl,2-acylglycerophosphates; Diacylglycerophosphates; Carbonyl compounds; Glycerophosphates; Glycerol ethers; Alkyl phosphates; Monoalkyl phosphates; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 757.551 897 14.952 731136257907795802 731118062945610042 12046 +1 C35H51NO7 [M + H]+ C35H52NO7+ Amino acids and Peptides 0.260 Macrolides 0.526 Open-chain polyketides 0.158 Lipids and lipid-like molecules 0.675 Lipids and lipid-like molecules 0.675 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 598.375 897 14.952 731136277805574309 731118062987553086 12047 +1 C41H72NO8P [M + H]+ C41H73NO8P+ Fatty acids 1.000 Glycerophospholipids 1.000 Glycerophosphoethanolamines 0.989 Lipids and lipid-like molecules 0.990 Glycerophospholipids 1.000 Glycerophosphoethanolamines 0.988 Phosphatidylethanolamines 0.973 Phosphatidylethanolamines 0.973 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Amino acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Monoalkylamines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphoethanolamines; Phosphatidylethanolamines; Carbonyl compounds; Glycerophosphoethanolamines; Amines; Primary amines; Alkyl phosphates; Dialkyl phosphates; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 738.507 897 14.952 731136259212224357 731118063042079042 12048 +1 C41H74NO8P [M + H]+ C41H75NO8P+ Fatty acids 0.999 Glycerophospholipids 1.000 Glycerophosphoethanolamines 0.987 Lipids and lipid-like molecules 0.991 Glycerophospholipids 1.000 Glycerophosphoethanolamines 0.986 Phosphatidylethanolamines 0.969 Phosphatidylethanolamines 0.969 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Amino acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Monoalkylamines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphoethanolamines; Phosphatidylethanolamines; Carbonyl compounds; Glycerophosphoethanolamines; Amines; Primary amines; Alkyl phosphates; Dialkyl phosphates; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 740.523 897 14.957 731136259052840803 731118063125965126 12049 +1 C23H27NO [M + H]+ C23H28NO+ Alkaloids 0.998 Tryptophan alkaloids 0.773 Carbazole alkaloids 0.955 Organoheterocyclic compounds 0.999 Indoles and derivatives 0.441 Carbazoles 0.503 Carbazoles 0.503 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Pyridines and derivatives; Alkyl aryl ethers; Carbazoles; Ethers; Prenol lipids; Organonitrogen compounds; Organooxygen compounds; Quinolines and derivatives; Benzenoids; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 334.217 898 14.964 731136259958810471 731118063163713866 12051 +1 C21H35NO [M + H]+ C21H36NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.999 Lipids and lipid-like molecules 0.986 Fatty Acyls 0.986 Fatty amides 0.979 N-acyl amines 0.981 N-acyl amines 0.981 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 318.280 898 14.966 731136260839614329 731118063205656910 12052 +1 C32H46N2O2 [M + Na]+ C32H46N2NaO2+ Alkaloids 0.338 Steroids 0.124 Open-chain polyketides 0.211 Benzenoids 0.751 Benzene and substituted derivatives 0.514 Benzene and substituted derivatives 0.514 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 513.346 898 14.968 731136261368096661 731118064275204438 12054 +1 C28H37NO2 [M + H]+ C28H38NO2+ Alkaloids 0.508 Pseudoalkaloids (transamidation) 0.272 Open-chain polyketides 0.254 Benzenoids 0.985 Phenols 0.925 1-hydroxy-2-unsubstituted benzenoids 0.945 1-hydroxy-2-unsubstituted benzenoids 0.945 Organic compounds; Phenols; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Benzene and substituted derivatives; Benzenoids; Amines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 420.291 898 14.968 731136262601222057 731118063247599954 12053 +1 C40H78O9 [M + K]+ C40H78KO9+ Terpenoids 0.850 Triterpenoids 0.283 Farnesane sesquiterpenoids 0.751 Lipids and lipid-like molecules 0.985 Fatty Acyls 0.832 Fatty alcohols 0.622 Fatty alcohols 0.622 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Primary alcohols; Organooxygen compounds; Fatty alcohols; Secondary alcohols; Polyols; Fatty Acyls; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 741.527 898 14.968 731136261179352959 731118064312953178 12055 +1 C32H46N2O2 [M + H]+ C32H47N2O2+ Alkaloids 0.538 Pseudoalkaloids (transamidation) 0.061 Steroidal alkaloids 0.107 Benzenoids 0.977 Phenols 0.880 1-hydroxy-2-unsubstituted benzenoids 0.873 1-hydroxy-2-unsubstituted benzenoids 0.873 Organic compounds; Organoheterocyclic compounds; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 491.364 898 14.971 731136273347029098 731118064354896222 12056 +1 C22H39NO2 [M + Na]+ C22H39NNaO2+ Fatty acids 0.636 Pseudoalkaloids (transamidation) 0.375 N-acyl ethanolamines (endocannabinoids) 0.185 Lipids and lipid-like molecules 0.770 Lipids and lipid-like molecules 0.770 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 372.288 898 14.972 731136263490414543 731118064392644962 12057 +1 C42H65NO9 [M + H]+ C42H66NO9+ Polyketides 0.348 Macrolides 0.907 Polyene macrolides 0.169 Lipids and lipid-like molecules 0.504 Prenol lipids 0.557 Prenol lipids 0.557 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 728.474 898 14.972 731136274366244987 731118064430393702 12058 +1 C39H52O7 [M + H]+ C39H53O7+ Shikimates and Phenylpropanoids 0.326 Triterpenoids 0.313 Simple coumarins 0.035 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.685 Alkyl aryl ethers 0.661 Alkyl aryl ethers 0.661 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alkyl aryl ethers; Phenols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 633.380 898 14.974 731136348580260849 731118064476531050 12059 +1 C29H46N2O3 [M + H]+ C29H47N2O3+ Fatty acids 0.393 Fatty amides 0.179 N-acyl amines 0.049 Lipids and lipid-like molecules 0.439 Fatty Acyls 0.351 Fatty amides 0.422 N-acyl amines 0.515 N-acyl amines 0.515 Organic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 471.358 899 14.978 731136350669024260 731118064514279790 12060 +1 C18H33NO [M + H]+ C18H34NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.758 Lipids and lipid-like molecules 0.825 Fatty Acyls 0.835 Fatty amides 0.835 N-acyl amines 0.774 N-acyl amines 0.774 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 280.264 899 14.979 731136263796598748 731118064556222834 12061 +1 C27H41N3O3 [M + H]+ C27H42N3O3+ Alkaloids 0.574 Pseudoalkaloids (transamidation) 0.072 Steroidal alkaloids 0.034 Organic acids and derivatives 0.802 Carboxylic acids and derivatives 0.774 Amino acids, peptides, and analogues 0.525 Amino acids and derivatives 0.520 Amino acids and derivatives 0.520 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 456.322 899 14.980 731136267881850914 731118064593971574 12062 +1 C42H46N2O6 [M + Na]+ C42H46N2NaO6+ Alkaloids 0.494 Tyrosine alkaloids 0.429 Isoquinoline alkaloids 0.214 Organic acids and derivatives 0.902 Carboxylic acids and derivatives 0.833 Amino acids, peptides, and analogues 0.690 Amino acids and derivatives 0.689 Amino acids and derivatives 0.689 Organic compounds; Amino acids, peptides, and analogues; Ketones; Alkyl aryl ethers; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Diphenylmethanes; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 697.325 899 14.980 731136265671452677 731118064631720314 12063 +1 C34H53N3O2 [M + H]+ C34H54N3O2+ Alkaloids 0.566 Ornithine alkaloids 0.169 Steroidal alkaloids 0.223 Lipids and lipid-like molecules 0.742 Steroids and steroid derivatives 0.522 Steroids and steroid derivatives 0.522 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Phenols; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 536.422 899 14.982 731136274403993733 731118064707217794 12065 +1 C44H50N2O8 [M + H]+ C44H51N2O8+ Alkaloids 0.894 Tyrosine alkaloids 0.403 Piperidine alkaloids 0.178 Benzenoids 0.998 Benzene and substituted derivatives 0.933 Methoxybenzenes 0.899 Dimethoxybenzenes 0.742 Dimethoxybenzenes 0.742 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Piperidines; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 735.364 899 14.984 731136384500280626 731118064791103882 12067 +1 C42H46N2O6 [M + H]+ C42H47N2O6+ Alkaloids 0.980 Lysine alkaloids 0.957 Piperidine alkaloids 0.992 Organoheterocyclic compounds 1.000 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 675.343 899 14.984 731136466662502474 731118064749160838 12066 +1 C24H35NO3 [M + H]+ C24H36NO3+ Alkaloids 0.549 Lysine alkaloids 0.207 Piperidine alkaloids 0.239 Organoheterocyclic compounds 0.995 Benzodioxoles 0.701 Benzodioxoles 0.701 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 386.269 899 14.984 731136277105125533 731118064833046926 12068 +1 C27H42N2O3 [M + H]+ C27H43N2O3+ Alkaloids 0.985 Lysine alkaloids 0.998 Piperidine alkaloids 0.999 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 443.327 899 14.985 731136425331830467 731118064870795666 12069 +1 C30H59N5O5 [M + H]+ C30H60N5O5+ Alkaloids 0.841 Pseudoalkaloids (transamidation) 0.786 Purine alkaloids 0.091 Organic acids and derivatives 0.880 Carboxylic acids and derivatives 0.813 Amino acids, peptides, and analogues 0.504 Amino acids, peptides, and analogues 0.504 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 570.458 899 14.986 731136300630976885 731118064912738710 12070 +1 C18H19NO3 [M + H]+ C18H20NO3+ Alkaloids 0.898 Lysine alkaloids 0.909 Piperidine alkaloids 0.939 Organoheterocyclic compounds 1.000 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 298.144 899 14.987 731136474115780743 731118064992430494 12072 +1 C42H80NO8P [M + H]+ C42H81NO8P+ Fatty acids 1.000 Glycerophospholipids 1.000 Glycerophosphocholines 0.999 Lipids and lipid-like molecules 0.991 Glycerophospholipids 1.000 Glycerophosphocholines 0.998 Phosphatidylcholines 0.995 Phosphatidylcholines 0.995 Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphocholines; Phosphatidylcholines; Carbonyl compounds; Glycerophosphocholines; Amines; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 758.570 899 14.988 731136937632514472 731118065030179234 12073 +1 C24H35NO3 [M + Na]+ C24H35NNaO3+ Polyketides 0.231 Linear polyketides 0.144 Open-chain polyketides 0.093 Benzenoids 0.965 Benzene and substituted derivatives 0.904 Benzene and substituted derivatives 0.904 Organic compounds; Alcohols and polyols; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 408.252 899 14.988 731136272285870167 731118065067927974 12074 +1 C42H80N4O5 [M + K]+ C42H80KN4O5+ Fatty acids 0.992 Spingolipids 0.746 Sphingoid bases 0.064 Lipids and lipid-like molecules 0.919 Fatty Acyls 0.890 Fatty amides 0.861 N-acyl amines 0.839 N-acyl amines 0.839 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Quaternary ammonium salts; Carboxylic acid derivatives; N-acyl amines; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 759.573 899 14.988 731136288085813532 731118065143425450 12075 +1 C47H73NO9 [M + H]+ C47H74NO9+ Alkaloids 0.601 Macrolides 0.558 Piperidine alkaloids 0.542 Organoheterocyclic compounds 0.996 Benzodioxoles 0.773 Benzodioxoles 0.773 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Acetals; Secondary alcohols; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 796.534 899 14.991 731136479983612072 731118065256671666 12079 +1 C24H36N2O3 [M + H]+ C24H37N2O3+ Alkaloids 0.921 Lysine alkaloids 0.983 Piperidine alkaloids 0.987 Organic acids and derivatives 0.992 Carboxylic acids and derivatives 0.988 Amino acids, peptides, and analogues 0.726 Amino acids and derivatives 0.724 Amino acids and derivatives 0.724 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 401.279 899 14.991 731136295140632927 731118065294420406 12080 +2 C35H41N5O5 [M + H]+ C35H42N5O5+ Alkaloids 0.827 Tyrosine alkaloids 0.129 Isoquinoline alkaloids 0.221 Benzenoids 0.998 Phenol ethers 0.964 Anisoles 0.950 Anisoles 0.950 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 612.317 900 14.993 731136443207954223 731118065369917886 12082 +1 C44H68N2O4 [M + H]+ C44H69N2O4+ Alkaloids 0.820 Pseudoalkaloids (transamidation) 0.774 Steroidal alkaloids 0.789 Lipids and lipid-like molecules 0.831 Steroids and steroid derivatives 0.831 Azasteroids and derivatives 0.645 Azasteroids and derivatives 0.645 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Azasteroids and derivatives; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 689.526 900 14.994 731136301155264893 731118065466386886 12084 +1 C18H34N6O4 [M + H]+ C18H35N6O4+ Amino acids and Peptides 0.402 Small peptides 0.403 Tripeptides 0.649 Organic acids and derivatives 0.855 Carboxylic acids and derivatives 0.778 Amino acids, peptides, and analogues 0.715 Amino acids and derivatives 0.707 Alpha amino acids and derivatives 0.673 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Amines; Primary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 399.273 900 14.994 731136520177627776 731118065504135626 12085 +1 C25H35NO3 [M + H]+ C25H36NO3+ Alkaloids 0.998 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 398.270 900 14.995 731136523746980513 731118065567050190 12086 +1 C22H35NO [M + H]+ C22H36NO+ Fatty acids 0.999 Fatty amides 0.998 N-acyl amines 0.987 Lipids and lipid-like molecules 0.876 Fatty Acyls 0.850 Fatty amides 0.870 N-acyl amines 0.891 N-acyl amines 0.891 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 330.280 900 14.995 731136273581910133 731118065650936274 12087 +1 C42H82NO8P [M + Na]+ C42H82NNaO8P+ Fatty acids 1.000 Glycerophospholipids 1.000 Glycerophosphocholines 0.999 Lipids and lipid-like molecules 0.991 Glycerophospholipids 0.999 Glycerophosphocholines 0.998 Phosphatidylcholines 0.994 Phosphatidylcholines 0.994 Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphocholines; Phosphatidylcholines; Carbonyl compounds; Glycerophosphocholines; Amines; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 782.569 900 14.998 731136444147478353 731118065688685014 12089 +4 C23H27F3N4O [M + K]+ C23H27F3KN4O+ Alkaloids 0.900 Ornithine alkaloids 0.209 Tropane alkaloids 0.309 Organic acids and derivatives 0.896 Carboxylic acids and derivatives 0.862 Amino acids, peptides, and analogues 0.657 Amino acids and derivatives 0.656 Amino acids and derivatives 0.656 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Azoles; Carboxylic acid amides; Alkyl fluorides; Carboxylic acid derivatives; Organofluorides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Alkyl halides; Aralkylamines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Trifluoromethylbenzenes; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 471.179 900 14.998 731136485377487101 731118065764182490 12090 +1 C25H32O8 [M + Na]+ C25H32NaO8+ Polyketides 0.692 Aromatic polyketides 0.241 Depsides and depsidones 0.245 Benzenoids 0.924 Phenol ethers 0.676 Anisoles 0.603 Anisoles 0.603 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 483.200 900 15.000 731136289851615540 731118065885817314 12093 +1 C26H37NO3 [M + H]+ C26H38NO3+ Fatty acids 0.200 Fatty amides 0.273 N-acyl amines 0.065 Lipids and lipid-like molecules 0.898 Fatty Acyls 0.913 Fatty amides 0.859 N-acyl amines 0.817 N-acyl amines 0.817 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 412.285 900 15.001 731136281077131446 731118065969703398 12094 +1 C24H32O7 [M + H]+ C24H33O7+ Shikimates and Phenylpropanoids 0.999 Lignans 0.999 Furanoid lignans 0.953 Lignans, neolignans and related compounds 0.914 Furanoid lignans 0.935 Tetrahydrofuran lignans 0.818 7,7'-epoxylignans 0.902 7,7'-epoxylignans 0.902 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 433.223 900 15.002 731136284659067102 731118066057783786 12095 +1 C26H37NO3 [M + Na]+ C26H37NNaO3+ Alkaloids 0.298 Lysine alkaloids 0.268 Piperidine alkaloids 0.582 Lipids and lipid-like molecules 0.529 Fatty Acyls 0.473 Fatty amides 0.463 N-acyl amines 0.552 N-acyl amines 0.552 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 434.267 900 15.004 731136304170969521 731118066095532526 12097 +1 C19H36N6O4 [M + Na]+ C19H36N6NaO4+ Amino acids and Peptides 0.746 Small peptides 0.288 Tripeptides 0.509 Organic acids and derivatives 0.943 Carboxylic acids and derivatives 0.897 Amino acids, peptides, and analogues 0.762 Amino acids and derivatives 0.747 Alpha amino acids and derivatives 0.526 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 435.271 900 15.005 731136291726469438 731118066284276222 12102 +1 C15H18O3 [M + H]+ C15H19O3+ Terpenoids 0.733 Sesquiterpenoids 0.660 Naphthoquinones 0.207 Benzenoids 0.715 Phenol ethers 0.540 Anisoles 0.559 Anisoles 0.559 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 247.133 900 15.005 731136293697792329 731118066322024962 12103 +1 C25H38N2O3 [M + H]+ C25H39N2O3+ Alkaloids 0.208 Fatty amides 0.246 Piperidine alkaloids 0.095 Lipids and lipid-like molecules 0.873 Fatty Acyls 0.887 Fatty amides 0.895 N-acyl amines 0.871 N-acyl amines 0.871 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 415.294 900 15.005 731136307765488069 731118066363968006 12104 +1 C25H35NO3 [M + Na]+ C25H35NNaO3+ Alkaloids 0.609 Nicotinic acid alkaloids 0.646 Pyridine alkaloids 0.645 Benzenoids 0.537 Benzenoids 0.537 Organic compounds; Organoheterocyclic compounds; Ketones; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Hydropyridines; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 420.252 900 15.006 731136285682477295 731118066498185746 12107 +1 C22H33NO [M + H]+ C22H34NO+ Fatty acids 0.857 Fatty amides 0.795 N-acyl amines 0.571 Lipids and lipid-like molecules 0.724 Fatty Acyls 0.510 Fatty amides 0.503 Fatty amides 0.503 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 328.264 900 15.006 731136285556648169 731118066657569302 12108 +1 C40H54O3 [M + H]+ C40H55O3+ Terpenoids 1.000 Carotenoids (C40) 0.993 Carotenoids (C40, β-β) 0.683 Lipids and lipid-like molecules 0.991 Prenol lipids 0.996 Tetraterpenoids 0.893 Carotenoids 0.880 Xanthophylls 0.894 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 583.415 901 15.009 731136337545046828 731118066800175646 12113 +1 C28H44N2O3 [M + H]+ C28H45N2O3+ Alkaloids 0.171 Fatty amides 0.268 Piperidine alkaloids 0.241 Lipids and lipid-like molecules 0.901 Fatty Acyls 0.914 Fatty amides 0.904 N-acyl amines 0.881 N-acyl amines 0.881 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 457.343 901 15.010 731136301599861133 731118066946976294 12115 +1 C38H53N3O3 [M + H]+ C38H54N3O3+ Alkaloids 0.680 Tryptophan alkaloids 0.413 Steroidal alkaloids 0.230 Organic nitrogen compounds 1.000 Organonitrogen compounds 0.999 Amines 0.876 Aralkylamines 0.502 Aralkylamines 0.502 Organic compounds; Organoheterocyclic compounds; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 600.418 901 15.010 731136325113129661 731118066892450338 12114 +1 C40H54O4 [M + H]+ C40H55O4+ Terpenoids 1.000 Carotenoids (C40) 0.998 Carotenoids (C40, β-β) 0.663 Lipids and lipid-like molecules 0.992 Prenol lipids 0.998 Tetraterpenoids 0.915 Carotenoids 0.888 Xanthophylls 0.899 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 599.410 901 15.011 731136307920677329 731118067026668078 12117 +1 C26H35NO3 [M + K]+ C26H35KNO3+ Alkaloids 0.858 Tyrosine alkaloids 0.816 Isoquinoline alkaloids 0.551 Benzenoids 0.980 Benzene and substituted derivatives 0.612 Benzene and substituted derivatives 0.612 Organic compounds; Organoheterocyclic compounds; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Benzenoids; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 448.225 901 15.011 731136301847325081 731118067060222514 12118 +1 C22H26O3 [M + H]+ C22H27O3+ Terpenoids 0.616 Coumarins 0.200 Monomeric stilbenes 0.044 Lipids and lipid-like molecules 0.782 Prenol lipids 0.809 Monoterpenoids 0.616 Aromatic monoterpenoids 0.610 Aromatic monoterpenoids 0.610 Organic compounds; Lipids and lipid-like molecules; Aromatic monoterpenoids; Alkyl aryl ethers; Ethers; Prenol lipids; Organooxygen compounds; Monoterpenoids; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 339.196 901 15.011 731136306582694327 731118067097971254 12119 +1 C33H55N [M + H]+ C33H56N+ Alkaloids 0.926 Pseudoalkaloids (transamidation) 0.925 Steroidal alkaloids 0.942 Lipids and lipid-like molecules 0.759 Steroids and steroid derivatives 0.699 Steroidal alkaloids 0.711 Conanine-type alkaloids 0.505 Conanine-type alkaloids 0.505 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Piperidines; Steroids and steroid derivatives; Organonitrogen compounds; Trialkylamines; Azasteroids and derivatives; Amines; Tertiary amines; Steroidal alkaloids; Conanine-type alkaloids; N-alkylpyrrolidines; Organic cations; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic nitrogen compounds; Chemical entities 466.441 901 15.012 731136306691746242 731118067139914298 12120 +1 C35H56N2O6 [M + H]+ C35H57N2O6+ Polyketides 0.729 Linear polyketides 0.588 Open-chain polyketides 0.590 Organic acids and derivatives 0.941 Carboxylic acids and derivatives 0.914 Amino acids, peptides, and analogues 0.620 Amino acids and derivatives 0.613 Amino acids and derivatives 0.613 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 601.422 901 15.013 731136316548360782 731118067177663038 12121 +1 C28H55N7O7 [M + H]+ C28H56N7O7+ Amino acids and Peptides 0.613 Oligopeptides 0.512 Open-chain polyketides 0.309 Organic acids and derivatives 0.894 Carboxylic acids and derivatives 0.790 Amino acids, peptides, and analogues 0.501 Amino acids, peptides, and analogues 0.501 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 602.425 901 15.013 731136322961451637 731118067219606082 12122 +1 C34H50N2O2 [M + H]+ C34H51N2O2+ Amino acids and Peptides 0.360 Macrolides 0.113 Macrocyclic tetramic acids 0.109 Lipids and lipid-like molecules 0.782 Steroids and steroid derivatives 0.533 Steroids and steroid derivatives 0.533 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Pyrrolidines; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 519.395 901 15.013 731136338358741818 731118067257354822 12123 +1 C40H56O5 [M + H]+ C40H57O5+ Terpenoids 1.000 Carotenoids (C40) 0.998 Carotenoids (C40, β-β) 0.679 Lipids and lipid-like molecules 0.989 Prenol lipids 0.996 Tetraterpenoids 0.937 Carotenoids 0.902 Xanthophylls 0.910 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Carbonyl compounds; Alpha,beta-unsaturated carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 617.420 901 15.014 731136340510419797 731118067337046602 12124 +1 C46H70N2O4 [M + Na]+ C46H70N2NaO4+ Alkaloids 0.280 Pseudoalkaloids (transamidation) 0.110 Steroidal alkaloids 0.167 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.903 Alkyl aryl ethers 0.510 Alkyl aryl ethers 0.510 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 737.524 901 15.015 731136313637513771 731118067374795342 12126 +1 C27H35NO3 [M + H]+ C27H36NO3+ Alkaloids 0.997 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 422.270 901 15.015 731136311456475672 731118067416738386 12127 +1 C48H70N2O4 [M + H]+ C48H71N2O4+ Polyketides 0.151 Linear polyketides 0.295 Open-chain polyketides 0.266 Lipids and lipid-like molecules 0.775 Steroids and steroid derivatives 0.544 Steroids and steroid derivatives 0.544 Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzenoids; Amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 739.541 901 15.017 731136315860494911 731118067504818778 12129 +1 C17H34FNO2 [M + Na]+ C17H34FNNaO2+ Alkaloids 0.892 Ornithine alkaloids 0.345 Phenylethylamines 0.130 Benzenoids 0.792 Benzene and substituted derivatives 0.731 Benzene and substituted derivatives 0.731 Organic compounds; Alcohols and polyols; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Alkyl fluorides; Carboxylic acid derivatives; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Alkyl halides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 326.246 901 15.018 731136312261782051 731118067542567518 12130 +1 C20H33NO [M + H]+ C20H34NO+ Fatty acids 0.998 Fatty amides 0.996 N-acyl amines 0.974 Lipids and lipid-like molecules 0.872 Fatty Acyls 0.869 Fatty amides 0.892 N-acyl amines 0.886 N-acyl amines 0.886 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 304.264 901 15.018 731136317286558297 731118067588704866 12131 +1 C43H48N2O7 [M + Na]+ C43H48N2NaO7+ Alkaloids 0.599 Tyrosine alkaloids 0.737 Isoquinoline alkaloids 0.403 Organic acids and derivatives 0.851 Carboxylic acids and derivatives 0.768 Amino acids, peptides, and analogues 0.501 Amino acids and derivatives 0.502 Amino acids and derivatives 0.502 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 727.336 901 15.019 731136328154000119 731118067672590954 12133 +1 C43H48N2O7 [M + H]+ C43H49N2O7+ Alkaloids 0.956 Lysine alkaloids 0.853 Piperidine alkaloids 0.964 Organoheterocyclic compounds 1.000 Benzodioxoles 0.981 Benzodioxoles 0.981 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 705.354 901 15.019 731136333015198467 731118067634842214 12132 +1 C46H70N2O4 [M + H]+ C46H71N2O4+ Alkaloids 0.548 Pseudoalkaloids (transamidation) 0.532 Steroidal alkaloids 0.720 Lipids and lipid-like molecules 0.904 Steroids and steroid derivatives 0.871 Steroids and steroid derivatives 0.871 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary alcohols; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 715.541 901 15.022 731136318272219741 731118067714533998 12134 +1 C44H70N2O4 [M + Na]+ C44H70N2NaO4+ Alkaloids 0.307 Lysine alkaloids 0.087 Piperidine alkaloids 0.332 Lipids and lipid-like molecules 0.805 Fatty Acyls 0.648 Fatty amides 0.671 N-acyl amines 0.693 N-acyl amines 0.693 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Amines; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 713.526 901 15.023 731136323779340940 731118067827780210 12135 +1 C37H68NO9P [M + H]+ C37H69NO9P+ Fatty acids 1.000 Glycerophospholipids 1.000 Glycerophosphocholines 0.886 Lipids and lipid-like molecules 0.993 Glycerophospholipids 0.999 Glycerophosphocholines 0.999 Phosphatidylcholines 0.988 Phosphatidylcholines 0.988 Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphocholines; Phosphatidylcholines; Carbonyl compounds; Glycerophosphocholines; Amines; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 702.471 902 15.025 731136325087963827 731118067865528950 12138 +2 C42H72N2O2 [M + Na]+ C42H72N2NaO2+ Alkaloids 0.858 Pseudoalkaloids (transamidation) 0.529 Steroidal alkaloids 0.802 Lipids and lipid-like molecules 0.868 Steroids and steroid derivatives 0.642 Steroids and steroid derivatives 0.642 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 659.552 902 15.027 731136315424287285 731118067911666298 12139 +1 C28H48N2O2 [M + H]+ C28H49N2O2+ Alkaloids 0.924 Lysine alkaloids 0.881 Piperidine alkaloids 0.916 Organoheterocyclic compounds 0.993 Piperidines 0.968 N-acylpiperidines 0.957 N-acylpiperidines 0.957 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 445.379 902 15.028 731136316053432905 731118067953609342 12140 +1 C28H37NO3 [M + H]+ C28H38NO3+ Alkaloids 0.270 Lysine alkaloids 0.804 Piperidine alkaloids 0.926 Organoheterocyclic compounds 0.997 Benzodioxoles 0.973 Benzodioxoles 0.973 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 436.285 902 15.028 731136319496956519 731118067995552386 12141 +1 C36H75N3O2 [M + H]+ C36H76N3O2+ Fatty acids 0.999 Fatty amides 0.995 N-acyl amines 0.916 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.998 Amino acids, peptides, and analogues 0.724 Amino acids and derivatives 0.722 Amino acids and derivatives 0.722 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 582.594 902 15.031 731136338555874118 731118068037495430 12142 +1 C20H37NO [M + H]+ C20H38NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.997 Lipids and lipid-like molecules 0.989 Fatty Acyls 0.989 Fatty amides 0.983 N-acyl amines 0.982 N-acyl amines 0.982 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 308.295 902 15.033 731136345812020165 731118068117187214 12144 +1 C21H33NO [M + H]+ C21H34NO+ Fatty acids 0.947 Fatty amides 0.836 N-acyl amines 0.901 Lipids and lipid-like molecules 0.649 Fatty Acyls 0.533 Fatty amides 0.464 N-acyl amines 0.545 N-acyl amines 0.545 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 316.264 902 15.034 731136320428092016 731118068159130258 12145 +1 C19H34N6O4 [M + Na]+ C19H34N6NaO4+ Amino acids and Peptides 0.879 Small peptides 0.664 Tripeptides 0.256 Lipids and lipid-like molecules 0.526 Fatty Acyls 0.471 Fatty amides 0.492 N-acyl amines 0.505 N-acyl amines 0.505 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Hydroxamic acids; Monoalkylamines; Carboxylic acid amides; N-acyl amines; Carbonyl compounds; Amines; Primary amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 433.255 902 15.036 731136326925069020 731118068234627738 12147 +1 C40H54N2O8 [M + H]+ C40H55N2O8+ Alkaloids 0.879 Tyrosine alkaloids 0.906 Isoquinoline alkaloids 0.587 Benzenoids 0.987 Phenol ethers 0.846 Anisoles 0.802 Anisoles 0.802 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 691.396 902 15.036 731136352090893333 731118068196878998 12146 +1 C18H39N5O7 [M + H]+ C18H40N5O7+ Carbohydrates 0.926 Aminosugars and aminoglycosides 0.650 Aminoglycosides 0.457 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Ethers 0.794 Acetals 0.627 Acetals 0.627 Organic compounds; Alcohols and polyols; Ethers; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Monoalkylamines; Acetals; Amines; Primary amines; Alkanolamines; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 438.292 902 15.037 731136328112057068 731118068318513822 12148 +1 C22H37NO [M + H]+ C22H38NO+ Fatty acids 1.000 Fatty amides 1.000 N-acyl amines 0.999 Lipids and lipid-like molecules 0.990 Fatty Acyls 0.989 Fatty amides 0.985 N-acyl amines 0.984 N-acyl amines 0.984 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 332.295 902 15.038 731136327126395623 731118068364651170 12150 +1 C29H50N2O2 [M + H]+ C29H51N2O2+ Fatty acids 0.233 Fatty amides 0.222 N-acyl amines 0.280 Lipids and lipid-like molecules 0.922 Steroids and steroid derivatives 0.612 Steroids and steroid derivatives 0.612 Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 459.395 902 15.038 731136333082307341 731118068406594214 12151 +1 C21H36N6O4 [M + H]+ C21H37N6O4+ Amino acids and Peptides 0.665 Oligopeptides 0.196 Tripeptides 0.233 Organic acids and derivatives 0.979 Carboxylic acids and derivatives 0.873 Amino acids, peptides, and analogues 0.591 Amino acids and derivatives 0.576 Valine and derivatives 0.500 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Guanidines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Carboximidamides; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Valine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 437.288 902 15.039 731136334818749217 731118068444342954 12152 +1 C29H41NO3 [M + H]+ C29H42NO3+ Alkaloids 0.976 Pseudoalkaloids (transamidation) 0.961 Steroidal alkaloids 0.966 Lipids and lipid-like molecules 0.553 Steroids and steroid derivatives 0.570 Steroidal alkaloids 0.520 Jerveratrum-type alkaloids 0.517 Jerveratrum-type alkaloids 0.517 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Phenols; Piperidines; Ethers; Steroids and steroid derivatives; Organonitrogen compounds; Organooxygen compounds; Dialkylamines; Benzene and substituted derivatives; Azasteroids and derivatives; Benzenoids; Amines; Secondary amines; Steroidal alkaloids; Jerveratrum-type alkaloids; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 452.317 903 15.043 731136353403710496 731118068482091694 12153 +1 C36H53NO7 [M + H]+ C36H54NO7+ Alkaloids 0.625 Tyrosine alkaloids 0.768 Isoquinoline alkaloids 0.523 Benzenoids 0.940 Benzene and substituted derivatives 0.714 Methoxybenzenes 0.791 Dimethoxybenzenes 0.583 Dimethoxybenzenes 0.583 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Dimethoxybenzenes; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 612.390 903 15.045 731136325918436039 731118068524034738 12154 +1 C34H49NO7 [M + H]+ C34H50NO7+ Polyketides 0.633 Linear polyketides 0.704 Open-chain polyketides 0.516 Lipids and lipid-like molecules 0.514 Lipids and lipid-like molecules 0.514 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 584.359 903 15.048 731136382717701386 731118068595337910 12155 +1 C26H35NO3 [M + Na]+ C26H35NNaO3+ Alkaloids 0.863 Pseudoalkaloids (transamidation) 0.597 Isoquinoline alkaloids 0.354 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.533 Alkyl aryl ethers 0.524 Alkyl aryl ethers 0.524 Organic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Phenols; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 432.252 903 15.050 731136338153220919 731118068637280954 12156 +1 C26H35NO3 [M + H]+ C26H36NO3+ Alkaloids 0.576 Lysine alkaloids 0.783 Piperidine alkaloids 0.928 Lipids and lipid-like molecules 0.627 Fatty Acyls 0.642 Fatty amides 0.548 N-acyl amines 0.586 N-acyl amines 0.586 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 410.270 903 15.051 731136343408683911 731118068708584126 12157 +1 C36H68N2O3 [M + K]+ C36H68KN2O3+ Alkaloids 0.893 Pseudoalkaloids (transamidation) 0.746 Steroidal alkaloids 0.588 Lipids and lipid-like molecules 0.831 Steroids and steroid derivatives 0.742 Azasteroids and derivatives 0.528 Azasteroids and derivatives 0.528 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Azasteroids and derivatives; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 615.488 903 15.054 731136375839042721 731118068855384778 12160 +1 C39H59NO6 [M + Na]+ C39H59NNaO6+ Fatty acids 0.930 Linear polyketides 0.294 Open-chain polyketides 0.132 Organic acids and derivatives 0.988 Carboxylic acids and derivatives 0.969 Amino acids, peptides, and analogues 0.501 Amino acids and derivatives 0.503 Amino acids and derivatives 0.503 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Glycerolipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 660.424 903 15.055 731136382348602618 731118068901522126 12161 +1 C15H24O [M - H2O + H]+ C15H23+ Terpenoids 0.997 Sesquiterpenoids 0.973 Caryophyllane sesquiterpenoids 0.109 Lipids and lipid-like molecules 0.885 Prenol lipids 0.886 Sesquiterpenoids 0.758 Sesquiterpenoids 0.758 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 203.180 903 15.058 731136339763833680 731118068997991126 12163 +1 C30H44N2O3 [M + H]+ C30H45N2O3+ Alkaloids 0.626 Tyrosine alkaloids 0.156 Steroidal alkaloids 0.175 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.852 Alkyl aryl ethers 0.701 Alkyl aryl ethers 0.701 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Alcohols and polyols; Phenols; Ethers; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Trialkylamines; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 481.343 903 15.058 731136341013736295 731118069073488602 12164 +1 C25H35NO3 [M + H]+ C25H36NO3+ Alkaloids 0.997 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 398.270 904 15.065 731136344482425746 731118069123820254 12166 +1 C23H29NO2 [M + H]+ C23H30NO2+ Alkaloids 0.977 Nicotinic acid alkaloids 0.266 Quinoline alkaloids 0.322 Organoheterocyclic compounds 0.993 Quinolines and derivatives 0.417 Quinolones and derivatives 0.569 Quinolones and derivatives 0.569 Organic compounds; Organoheterocyclic compounds; Quinolones and derivatives; Pyridines and derivatives; Alkyl aryl ethers; Ethers; Organonitrogen compounds; Organooxygen compounds; Pyridinones; Hydropyridines; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 352.228 904 15.066 731136370839432330 731118069161568994 12167 +1 C19H31NO [M + H]+ C19H32NO+ Fatty acids 0.418 Lysine alkaloids 0.699 Piperidine alkaloids 0.765 Organoheterocyclic compounds 0.882 Piperidines 0.659 Piperidines 0.659 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 290.248 904 15.068 731136354246765611 731118069211900646 12168 +1 C28H35NO3 [M + H]+ C28H36NO3+ Alkaloids 0.213 Lysine alkaloids 0.466 Piperidine alkaloids 0.725 Organoheterocyclic compounds 0.992 Benzodioxoles 0.850 Benzodioxoles 0.850 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 434.269 904 15.069 731136377214774444 731118069253843690 12169 +1 C37H52N2O5 [M + H]+ C37H53N2O5+ Polyketides 0.204 Linear polyketides 0.248 Open-chain polyketides 0.225 Lipids and lipid-like molecules 0.807 Fatty Acyls 0.520 Fatty amides 0.520 N-acyl amines 0.601 N-acyl amines 0.601 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 605.395 904 15.069 731136378347236550 731118069291592430 12170 +1 C40H66N2O2 [M + H]+ C40H67N2O2+ Fatty acids 0.327 Pseudoalkaloids (transamidation) 0.151 Steroidal alkaloids 0.380 Lipids and lipid-like molecules 0.950 Steroids and steroid derivatives 0.616 Steroids and steroid derivatives 0.616 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 607.521 904 15.070 731136356641713221 731118069329341170 12171 +1 C24H41NO2 [M + H]+ C24H42NO2+ Fatty acids 0.997 Fatty amides 0.976 N-acyl ethanolamines (endocannabinoids) 0.922 Lipids and lipid-like molecules 0.933 Fatty Acyls 0.865 Fatty amides 0.842 N-acyl amines 0.826 N-acyl amines 0.826 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acylethanolamines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 376.322 904 15.071 731136345291926448 731118069367089910 12172 +1 C21H42N6O4 [M + H]+ C21H43N6O4+ Amino acids and Peptides 0.507 Small peptides 0.494 Tripeptides 0.425 Organic acids and derivatives 0.890 Carboxylic acids and derivatives 0.837 Amino acids, peptides, and analogues 0.663 Amino acids and derivatives 0.654 Amino acids and derivatives 0.654 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Primary amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 443.335 904 15.073 731136346126592968 731118069446781694 12174 +1 C37H40N4O8 [M + H]+ C37H41N4O8+ Alkaloids 0.934 Tryptophan alkaloids 0.715 Pyrroloquinoline alkaloids 0.171 Organoheterocyclic compounds 0.995 Tetrapyrroles and derivatives 0.970 Tetrapyrroles and derivatives 0.970 Organic compounds; Organoheterocyclic compounds; Pyrroles; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Tetrapyrroles and derivatives; Carbonyl compounds; Substituted pyrroles; Methyl esters; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 669.292 904 15.075 731136371904785558 731118069488724738 12175 +1 C19H33NO [M + H]+ C19H34NO+ Fatty acids 0.979 Fatty amides 0.949 N-acyl amines 0.954 Lipids and lipid-like molecules 0.733 Fatty Acyls 0.677 Fatty amides 0.623 N-acyl amines 0.717 N-acyl amines 0.717 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 292.264 905 15.079 731136346546023374 731118069618748174 12178 +1 C43H52O12 [M + Na]+ C43H52NaO12+ Polyketides 0.758 Triterpenoids 0.240 Limonoids 0.240 Benzenoids 0.872 Benzenoids 0.872 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 783.339 905 15.079 731136411117334081 731118069664885522 12179 +1 C17H34N6O2 [M + H]+ C17H35N6O2+ Alkaloids 0.920 Pseudoalkaloids (transamidation) 0.499 Purine alkaloids 0.600 Organoheterocyclic compounds 0.990 Imidazopyrimidines 0.434 Purines and purine derivatives 0.445 Xanthines 0.613 Xanthines 0.613 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Imidazoles; Xanthines; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Diazines; Trialkylamines; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 355.282 905 15.081 731136342158781299 731118069711022870 12180 +1 C23H45NO2 [M + H]+ C23H46NO2+ Fatty acids 1.000 Fatty amides 0.989 N-acyl ethanolamines (endocannabinoids) 0.633 Lipids and lipid-like molecules 0.921 Fatty Acyls 0.923 Fatty amides 0.906 N-acyl amines 0.936 N-acyl amines 0.936 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 368.353 905 15.082 731136343354157956 731118069803297566 12182 +1 C37H50N2O5 [M + H]+ C37H51N2O5+ Polyketides 0.421 Macrolides 0.515 Open-chain polyketides 0.301 Lipids and lipid-like molecules 0.650 Lipids and lipid-like molecules 0.650 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 603.380 905 15.088 731136395036372435 731118069882989350 12184 +1 C26H37NO3 [M + H]+ C26H38NO3+ Alkaloids 0.372 Lysine alkaloids 0.641 Piperidine alkaloids 0.830 Lipids and lipid-like molecules 0.570 Fatty Acyls 0.547 Fatty amides 0.452 N-acyl amines 0.527 N-acyl amines 0.527 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 412.285 906 15.097 731136383548173596 731118069966875438 12186 +1 C23H41NO2 [M + H]+ C23H42NO2+ Fatty acids 0.998 Fatty amides 0.963 N-acyl amines 0.685 Lipids and lipid-like molecules 0.934 Fatty Acyls 0.910 Fatty amides 0.882 N-acyl amines 0.899 N-acyl amines 0.899 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 364.321 906 15.099 731136379722968284 731118070004624178 12187 +1 C27H41NO4 [M + Na]+ C27H41NNaO4+ Alkaloids 0.894 Tyrosine alkaloids 0.858 Isoquinoline alkaloids 0.384 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.784 Alkyl aryl ethers 0.555 Alkyl aryl ethers 0.555 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Phenols; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Dialkyl ethers; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 466.293 906 15.100 731136348341185513 731118070042372918 12188 +1 C34H53N3O2 [M + H]+ C34H54N3O2+ Alkaloids 0.952 Pseudoalkaloids (transamidation) 0.468 Steroidal alkaloids 0.291 Benzenoids 0.970 Phenols 0.817 1-hydroxy-2-unsubstituted benzenoids 0.807 1-hydroxy-2-unsubstituted benzenoids 0.807 Organic compounds; Organoheterocyclic compounds; Phenols; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 536.422 906 15.102 731136385871818073 731118070122064702 12190 +1 C22H35NO [M + Na]+ C22H35NNaO+ Fatty acids 0.936 Fatty amides 0.874 N-acyl amines 0.445 Lipids and lipid-like molecules 0.784 Fatty Acyls 0.728 Fatty amides 0.762 N-acyl amines 0.730 N-acyl amines 0.730 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 352.261 906 15.102 731136349809191933 731118070172396354 12191 +1 C40H70N2O2 [M + H]+ C40H71N2O2+ Fatty acids 0.977 Fatty amides 0.879 N-acyl amines 0.438 Lipids and lipid-like molecules 0.950 Fatty Acyls 0.832 Fatty amides 0.885 N-acyl amines 0.847 N-acyl amines 0.847 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 611.552 906 15.103 731136379085434071 731118070214339398 12192 +1 C20H35NO [M + H]+ C20H36NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.998 Lipids and lipid-like molecules 0.983 Fatty Acyls 0.984 Fatty amides 0.977 N-acyl amines 0.983 N-acyl amines 0.983 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 306.280 906 15.103 731136383187463447 731118070382111562 12193 +1 C24H32O7 [M + K]+ C24H32KO7+ Shikimates and Phenylpropanoids 0.430 Lignans 0.394 Dibenzocyclooctadienes lignans 0.334 Benzenoids 0.875 Phenol ethers 0.704 Anisoles 0.684 Anisoles 0.684 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 471.178 906 15.107 731136381471993064 731118070482774866 12195 +1 C24H32O7 [M + Na]+ C24H32NaO7+ Terpenoids 0.477 Meroterpenoids 0.531 Other polyketide meroterpenoids 0.162 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.722 Alkyl aryl ethers 0.646 Alkyl aryl ethers 0.646 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Alkyl aryl ethers; Alcohols and polyols; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 455.205 906 15.107 731136385708240206 731118070445026126 12194 +1 C22H35NO [M + H]+ C22H36NO+ Fatty acids 0.999 Fatty amides 0.998 N-acyl amines 0.988 Lipids and lipid-like molecules 0.885 Fatty Acyls 0.881 Fatty amides 0.895 N-acyl amines 0.918 N-acyl amines 0.918 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 330.280 906 15.108 731136351486913551 731118070545689430 12196 +1 C27H41NO4 [M + H]+ C27H42NO4+ Alkaloids 0.992 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.992 Benzodioxoles 0.992 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 444.311 906 15.108 731136393996185019 731118070591826778 12197 +1 C32H46N2O2 [M + H]+ C32H47N2O2+ Alkaloids 0.641 Pseudoalkaloids (transamidation) 0.130 Steroidal alkaloids 0.192 Benzenoids 0.983 Tetralins 0.573 Tetralins 0.573 Organic compounds; Organoheterocyclic compounds; Tetralins; Phenols; Pyrrolidines; Ethers; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 491.364 907 15.110 731136363864304756 731118070633769822 12198 +1 C46H72N2O4 [M + H]+ C46H73N2O4+ Alkaloids 0.189 Linear polyketides 0.358 Open-chain polyketides 0.468 Lipids and lipid-like molecules 0.854 Steroids and steroid derivatives 0.669 Steroids and steroid derivatives 0.669 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 717.556 907 15.113 731136387759254911 731118070675712866 12199 +1 C44H70N2O4 [M + Na]+ C44H70N2NaO4+ Alkaloids 0.557 Lysine alkaloids 0.229 Piperidine alkaloids 0.384 Lipids and lipid-like molecules 0.639 Fatty Acyls 0.420 Fatty amides 0.448 N-acyl amines 0.564 N-acyl amines 0.564 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 713.525 907 15.115 731136354397760559 731118070717655910 12200 +1 C22H39NO2 [M + H]+ C22H40NO2+ Fatty acids 1.000 Fatty amides 1.000 N-acyl ethanolamines (endocannabinoids) 0.997 Lipids and lipid-like molecules 0.983 Fatty Acyls 0.988 Fatty amides 0.982 N-acyl amines 0.963 N-acyl amines 0.963 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acylethanolamines; Secondary carboxylic acid amides; Carbonyl compounds; 1,2-aminoalcohols; Alkanolamines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 350.306 907 15.116 731136356981451854 731118070755404650 12201 +1 C20H31NO [M + H]+ C20H32NO+ Fatty acids 0.452 Fatty amides 0.392 N-acyl amines 0.232 Organoheterocyclic compounds 0.888 Pyrrolidines 0.889 N-acylpyrrolidines 0.501 N-acylpyrrolidines 0.501 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 302.248 907 15.116 731136388463897994 731118070797347694 12202 +1 C38H64N2O2 [M + H]+ C38H65N2O2+ Fatty acids 0.820 Fatty amides 0.543 N-acyl amines 0.522 Lipids and lipid-like molecules 0.863 Fatty Acyls 0.646 Fatty amides 0.694 N-acyl amines 0.665 N-acyl amines 0.665 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 581.505 907 15.118 731136361356110942 731118070835096434 12203 +1 C44H68N2O4 [M + H]+ C44H69N2O4+ Alkaloids 0.488 Pseudoalkaloids (transamidation) 0.418 Steroidal alkaloids 0.683 Lipids and lipid-like molecules 0.811 Steroids and steroid derivatives 0.622 Steroids and steroid derivatives 0.622 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary alcohols; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 689.526 907 15.118 731136386719067504 731118070872845174 12204 +1 C17H32FNO2 [M + Na]+ C17H32FNNaO2+ Alkaloids 0.475 Ornithine alkaloids 0.116 Tropane alkaloids 0.144 Organic acids and derivatives 0.665 Carboxylic acids and derivatives 0.707 Amino acids, peptides, and analogues 0.514 Amino acids and derivatives 0.514 Amino acids and derivatives 0.514 Organic compounds; Amino acids, peptides, and analogues; Halobenzenes; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Alkyl fluorides; Fluorobenzenes; Monocarboxylic acids and derivatives; Organofluorides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Alkyl halides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 324.230 907 15.118 731136364518616190 731118070910593914 12205 +1 C32H46N2O2 [M + Na]+ C32H46N2NaO2+ Alkaloids 0.832 Pseudoalkaloids (transamidation) 0.835 Steroidal alkaloids 0.554 Lipids and lipid-like molecules 0.724 Steroids and steroid derivatives 0.683 Steroids and steroid derivatives 0.683 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Steroids and steroid derivatives; Organonitrogen compounds; Organooxygen compounds; Secondary alcohols; Benzenoids; Amines; Tertiary amines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 513.346 907 15.119 731136362106891366 731118070948342654 12206 +1 C18H33NO [M + H]+ C18H34NO+ Fatty acids 0.999 Fatty amides 0.998 Primary amides 0.784 Lipids and lipid-like molecules 0.823 Fatty Acyls 0.832 Fatty amides 0.810 N-acyl amines 0.711 N-acyl amines 0.711 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 280.264 907 15.119 731136364837383304 731118070994480002 12207 +1 C33H42O8 [M + H]+ C33H43O8+ Polyketides 0.635 Meroterpenoids 0.438 Tetraketide meroterpenoids 0.592 Lipids and lipid-like molecules 0.642 Prenol lipids 0.511 Triterpenoids 0.346 Limonoids 0.605 Limonoids 0.605 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Limonoids; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 567.296 907 15.119 731136400157617664 731118071032228742 12208 +1 C39H74NO8P [M + H]+ C39H75NO8P+ Fatty acids 0.999 Glycerophospholipids 0.999 Glycerophosphoethanolamines 0.991 Lipids and lipid-like molecules 0.986 Glycerophospholipids 0.999 Glycerophosphoethanolamines 0.985 Phosphatidylethanolamines 0.947 Phosphatidylethanolamines 0.947 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Amino acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Monoalkylamines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphoethanolamines; Phosphatidylethanolamines; Carbonyl compounds; Glycerophosphoethanolamines; Amines; Primary amines; Alkyl phosphates; Dialkyl phosphates; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 716.522 907 15.121 731136394793102801 731118071111920522 12209 +1 C14H34N4 [M + Na]+ C14H34N4Na+ Alkaloids 0.586 Fatty acyls 0.297 Polyamines 0.063 Organoheterocyclic compounds 0.518 Azacyclic compounds 0.735 Azacyclic compounds 0.735 Organic compounds; Organoheterocyclic compounds; Organonitrogen compounds; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic nitrogen compounds; Chemical entities 281.267 907 15.121 731136362283052139 731118071153863566 12210 +1 C38H53N3O3 [M + H]+ C38H54N3O3+ Alkaloids 0.561 Carotenoids (C40) 0.200 Steroidal alkaloids 0.165 Organic nitrogen compounds 0.999 Organonitrogen compounds 0.998 Amines 0.784 Tertiary amines 0.634 Trialkylamines 0.603 Organic compounds; Organoheterocyclic compounds; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 600.417 908 15.125 731136396319829470 731118071220972434 12211 +1 C15H32FNO2 [M + Na]+ C15H32FNNaO2+ Alkaloids 0.605 Lysine alkaloids 0.427 Piperidine alkaloids 0.373 Organoheterocyclic compounds 0.865 Benzodioxoles 0.822 Benzodioxoles 0.822 Organic compounds; Organoheterocyclic compounds; Ethers; Organohalogen compounds; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Alkyl fluorides; Organofluorides; Acetals; Benzenoids; Alkyl halides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 300.230 908 15.125 731136363239353453 731118071267109782 12212 +1 C20H37NO2 [M + H]+ C20H38NO2+ Fatty acids 0.984 Fatty amides 0.901 N-acyl ethanolamines (endocannabinoids) 0.925 Lipids and lipid-like molecules 0.697 Fatty Acyls 0.653 Fatty amides 0.631 N-acyl amines 0.579 N-acyl amines 0.579 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 324.290 908 15.127 731136364627668100 731118071342607262 12214 +1 C40H54O4 [M + H]+ C40H55O4+ Terpenoids 1.000 Carotenoids (C40) 0.997 Carotenoids (C40, β-β) 0.691 Lipids and lipid-like molecules 0.991 Prenol lipids 0.997 Tetraterpenoids 0.897 Carotenoids 0.871 Xanthophylls 0.884 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 599.410 908 15.127 731136377906834616 731118071388744610 12215 +1 C18H31NO [M + H]+ C18H32NO+ Fatty acids 0.921 Fatty amides 0.838 N-acyl amines 0.601 Lipids and lipid-like molecules 0.695 Fatty Acyls 0.659 Fatty amides 0.607 N-acyl amines 0.639 N-acyl amines 0.639 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 278.248 908 15.129 731136397188050409 731118071476825002 12217 +1 C23H37NO [M + H]+ C23H38NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.998 Lipids and lipid-like molecules 0.942 Fatty Acyls 0.930 Fatty amides 0.924 N-acyl amines 0.924 N-acyl amines 0.924 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 344.295 908 15.130 731136378955410642 731118071564905394 12219 +1 C25H45NO2 [M + H]+ C25H46NO2+ Fatty acids 0.999 Fatty amides 0.988 N-acyl ethanolamines (endocannabinoids) 0.897 Lipids and lipid-like molecules 0.964 Fatty Acyls 0.943 Fatty amides 0.938 N-acyl amines 0.936 N-acyl amines 0.936 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 392.353 908 15.130 731136399675272685 731118071518768046 12218 +1 C25H45NO [M + H]+ C25H46NO+ Fatty acids 1.000 Fatty amides 0.998 N-acyl amines 0.991 Lipids and lipid-like molecules 0.929 Fatty Acyls 0.910 Fatty amides 0.900 N-acyl amines 0.923 N-acyl amines 0.923 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 376.358 908 15.130 731136403181710859 731118071606848438 12220 +1 C27H35NO3 [M + H]+ C27H36NO3+ Alkaloids 0.996 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 422.270 908 15.131 731136409687076401 731118071648791482 12221 +1 C20H33NO [M + H]+ C20H34NO+ Fatty acids 0.998 Fatty amides 0.995 N-acyl amines 0.986 Lipids and lipid-like molecules 0.931 Fatty Acyls 0.910 Fatty amides 0.915 N-acyl amines 0.911 N-acyl amines 0.911 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 304.264 908 15.136 731136387415321979 731118071787203526 12224 +1 C31H43NO5 [M + H]+ C31H44NO5+ Amino acids and Peptides 0.328 Pseudoalkaloids (transamidation) 0.272 Isoindole alkaloids 0.171 Benzenoids 0.914 Phenol ethers 0.552 Phenol ethers 0.552 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alkyl aryl ethers; Phenols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Vinylogous acids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 510.322 908 15.137 731136394327535046 731118071829146570 12225 +1 C30H41NO4 [M + Na]+ C30H41NNaO4+ Amino acids and Peptides 0.851 Cyclic polyketides 0.827 3-Decalinoyltetramic acids 0.780 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.614 Alkyl aryl ethers 0.589 Alkyl aryl ethers 0.589 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Enols; Lactams; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Pyrrolidones; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Pyrrolidine-2-ones; Pyrrolidine-3-ones; Cyclic ketones; Vinylogous acids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 502.293 909 15.144 731136391706095004 731118071879478222 12226 +1 C17H34FNO2 [M + Na]+ C17H34FNNaO2+ Fatty acids 0.202 Fatty amides 0.341 N-acyl amines 0.096 Lipids and lipid-like molecules 0.632 Fatty Acyls 0.550 Fatty amides 0.635 N-acyl amines 0.600 N-acyl amines 0.600 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Alkyl fluorides; Carboxylic acid derivatives; N-acyl amines; Organofluorides; Secondary carboxylic acid amides; Carbonyl compounds; Alkyl halides; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 326.246 909 15.144 731136382667369732 731118071917226962 12227 +1 C37H66O5 [M + H]+ C37H67O5+ Fatty acids 1.000 Glycerolipids 0.999 Diacylglycerols 0.999 Lipids and lipid-like molecules 0.994 Fatty Acyls 0.980 Lineolic acids and derivatives 0.585 Lineolic acids and derivatives 0.585 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Glycerolipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Lineolic acids and derivatives; Carboxylic acid derivatives; Diacylglycerols; Carboxylic acid esters; 1,2-diacylglycerols; Carbonyl compounds; Diradylglycerols; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 591.499 909 15.148 731136481900409029 731118071971752918 12228 +1 C42H82NO8P [M + Na]+ C42H82NNaO8P+ Fatty acids 1.000 Glycerophospholipids 1.000 Glycerophosphocholines 0.999 Lipids and lipid-like molecules 0.991 Glycerophospholipids 1.000 Glycerophosphocholines 0.998 Phosphatidylcholines 0.995 Phosphatidylcholines 0.995 Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphocholines; Phosphatidylcholines; Carbonyl compounds; Glycerophosphocholines; Amines; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 782.570 909 15.148 731136392490429861 731118072022084570 12229 +1 C24H37NO2 [M + H]+ C24H38NO2+ Fatty acids 0.994 Fatty amides 0.985 N-acyl amines 0.978 Lipids and lipid-like molecules 0.955 Fatty Acyls 0.955 Fatty amides 0.962 N-acyl amines 0.935 N-acyl amines 0.935 Organic compounds; Lipids and lipid-like molecules; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 372.290 909 15.148 731136383879523623 731118072064027614 12230 +1 C28H50N2O2 [M + H]+ C28H51N2O2+ Terpenoids 0.267 Linear polyketides 0.153 Open-chain polyketides 0.204 Lipids and lipid-like molecules 0.904 Steroids and steroid derivatives 0.728 Steroids and steroid derivatives 0.728 Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 447.395 909 15.151 731136384982625606 731118072101776354 12231 +1 C26H44N2O3 [M + H]+ C26H45N2O3+ Fatty acids 0.360 Fatty amides 0.383 N-acyl amines 0.171 Lipids and lipid-like molecules 0.823 Fatty Acyls 0.800 Fatty amides 0.853 N-acyl amines 0.878 N-acyl amines 0.878 Organic compounds; Lipids and lipid-like molecules; Phenols; Catechols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Benzenediols; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 433.343 909 15.152 731136384907128126 731118072143719398 12232 +1 C30H57N3O2 [M + H]+ C30H58N3O2+ Amino acids and Peptides 0.412 Linear polyketides 0.188 Open-chain polyketides 0.220 Lipids and lipid-like molecules 0.882 Steroids and steroid derivatives 0.645 Steroids and steroid derivatives 0.645 Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 492.453 909 15.152 731136385959898467 731118072185662442 12233 +1 C21H40N2O3 [M + Na]+ C21H40N2NaO3+ Fatty acids 0.598 Fatty amides 0.591 N-acyl amines 0.201 Organic acids and derivatives 0.989 Carboxylic acids and derivatives 0.974 Amino acids, peptides, and analogues 0.754 Amino acids and derivatives 0.750 Amino acids and derivatives 0.750 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 391.294 909 15.153 731136389365673358 731118072223411182 12234 +1 C30H41NO4 [M + H]+ C30H42NO4+ Amino acids and Peptides 0.967 Cyclic polyketides 0.697 3-Decalinoyltetramic acids 0.823 Benzenoids 0.652 Benzene and substituted derivatives 0.675 Benzene and substituted derivatives 0.675 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Enols; Lactams; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Pyrrolidones; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Pyrrolidine-2-ones; Pyrrolidine-3-ones; Cyclic ketones; Vinylogous acids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 480.311 909 15.154 731136415307443806 731118072261159922 12235 +1 C24H37NO3 [M + Na]+ C24H37NNaO3+ Amino acids and Peptides 0.499 Linear polyketides 0.604 Open-chain polyketides 0.123 Lipids and lipid-like molecules 0.710 Fatty Acyls 0.523 Fatty amides 0.530 N-acyl amines 0.603 N-acyl amines 0.603 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 410.267 909 15.155 731136393622891959 731118072336657402 12237 +1 C29H37NO3 [M + H]+ C29H38NO3+ Alkaloids 0.997 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 448.285 909 15.156 731136422907522722 731118072374406142 12238 +1 C24H37NO3 [M + H]+ C24H38NO3+ Alkaloids 0.682 Ornithine alkaloids 0.122 Piperidine alkaloids 0.093 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.802 Alkyl aryl ethers 0.544 Alkyl aryl ethers 0.544 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Pyrrolidines; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 388.285 909 15.156 731136483603296463 731118072533789710 12242 +1 C27H41NO4 [M + H]+ C27H42NO4+ Alkaloids 0.991 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.992 Benzodioxoles 0.992 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 444.311 909 15.158 731136455589539837 731118072579927058 12243 +1 C18H21NO3 [M + K]+ C18H21KNO3+ Amino acids and Peptides 0.599 Linear polyketides 0.131 Piperidine alkaloids 0.245 Benzenoids 0.600 Benzene and substituted derivatives 0.585 Benzene and substituted derivatives 0.585 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 338.116 909 15.158 731136392519789999 731118072617675798 12244 +1 C40H54O3 [M + H]+ C40H55O3+ Terpenoids 1.000 Carotenoids (C40) 0.992 Carotenoids (C40, β-β) 0.614 Lipids and lipid-like molecules 0.988 Prenol lipids 0.995 Tetraterpenoids 0.859 Carotenoids 0.825 Xanthophylls 0.840 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Carbonyl compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 583.415 909 15.158 731136420932005515 731118072663813146 12245 +1 C35H48O8 [M + Na]+ C35H48NaO8+ Polyketides 0.785 Linear polyketides 0.128 Open-chain polyketides 0.077 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.773 Alkyl aryl ethers 0.542 Alkyl aryl ethers 0.542 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 619.325 909 15.158 731136487780823332 731118072705756190 12246 +1 C19H19NO3 [M + H]+ C19H20NO3+ Alkaloids 0.985 Lysine alkaloids 0.978 Piperidine alkaloids 0.994 Organoheterocyclic compounds 1.000 Benzodioxoles 0.681 Benzodioxoles 0.681 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 310.144 910 15.158 731136399964679669 731118072743504930 12247 +1 C28H39NO3 [M + H]+ C28H40NO3+ Alkaloids 0.254 Lysine alkaloids 0.501 Piperidine alkaloids 0.769 Lipids and lipid-like molecules 0.787 Fatty Acyls 0.700 Fatty amides 0.723 N-acyl amines 0.769 N-acyl amines 0.769 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 438.301 910 15.159 731136430360801003 731118072831585318 12248 +1 C26H39NO3 [M + H]+ C26H40NO3+ Fatty acids 0.513 Fatty amides 0.500 N-acyl amines 0.140 Lipids and lipid-like molecules 0.928 Fatty Acyls 0.942 Fatty amides 0.906 N-acyl amines 0.862 N-acyl amines 0.862 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 414.301 910 15.160 731136420860702336 731118072919665706 12250 +1 C41H72NO8P [M + H]+ C41H73NO8P+ Fatty acids 1.000 Glycerophospholipids 1.000 Glycerophosphoethanolamines 0.988 Lipids and lipid-like molecules 0.990 Glycerophospholipids 1.000 Glycerophosphoethanolamines 0.987 Phosphatidylethanolamines 0.971 Phosphatidylethanolamines 0.971 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Amino acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Monoalkylamines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphoethanolamines; Phosphatidylethanolamines; Carbonyl compounds; Glycerophosphoethanolamines; Amines; Primary amines; Alkyl phosphates; Dialkyl phosphates; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 738.507 910 15.160 731136488758096191 731118072978385966 12252 +1 C24H37NO3 [M + K]+ C24H37KNO3+ Alkaloids 0.921 Pseudoalkaloids (transamidation) 0.939 Steroidal alkaloids 0.605 Lipids and lipid-like molecules 0.652 Steroids and steroid derivatives 0.554 Steroids and steroid derivatives 0.554 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary alcohols; Carbonyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 426.241 910 15.161 731136483875926244 731118073020329010 12253 +1 C37H55NO8 [M + H]+ C37H56NO8+ Polyketides 0.794 Linear polyketides 0.929 Open-chain polyketides 0.881 Lipids and lipid-like molecules 0.581 Lipids and lipid-like molecules 0.581 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Dialkyl ethers; Secondary alcohols; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 642.401 910 15.162 731136424606215864 731118073213267010 12258 +1 C35H51NO8 [M + H]+ C35H52NO8+ Polyketides 0.743 Linear polyketides 0.957 Open-chain polyketides 0.896 Lipids and lipid-like molecules 0.553 Lipids and lipid-like molecules 0.553 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Dialkyl ethers; Secondary alcohols; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 614.369 910 15.162 731136444701126491 731118073175518270 12257 +1 C35H48O8 [M + H]+ C35H49O8+ Polyketides 0.776 Linear polyketides 0.748 Open-chain polyketides 0.517 Lipids and lipid-like molecules 0.613 Lipids and lipid-like molecules 0.613 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Organooxygen compounds; Dialkyl ethers; Secondary alcohols; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 597.343 910 15.162 731136496240734574 731118073133575226 12256 +1 C25H35NO3 [M + Na]+ C25H35NNaO3+ Alkaloids 0.580 Linear polyketides 0.402 Pyridine alkaloids 0.392 Lipids and lipid-like molecules 0.514 Lipids and lipid-like molecules 0.514 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 420.252 910 15.163 731136433535889165 731118073292958790 12259 +1 C34H50N2O2 [M + H]+ C34H51N2O2+ Amino acids and Peptides 0.306 Linear polyketides 0.252 Macrocyclic tetramic acids 0.361 Lipids and lipid-like molecules 0.881 Steroids and steroid derivatives 0.604 Steroids and steroid derivatives 0.604 Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 519.395 910 15.165 731136408462339621 731118073334901834 12261 +1 C25H35NO3 [M + H]+ C25H36NO3+ Alkaloids 0.998 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 398.270 910 15.165 731136412061052491 731118073376844878 12262 +1 C28H35NO3 [M + H]+ C28H36NO3+ Alkaloids 0.287 Lysine alkaloids 0.720 Piperidine alkaloids 0.902 Organoheterocyclic compounds 0.999 Benzodioxoles 0.939 Benzodioxoles 0.939 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 434.270 910 15.167 731136490154799425 731118073422982226 12263 +1 C25H32O8 [M + Na]+ C25H32NaO8+ Polyketides 0.843 Aromatic polyketides 0.296 Depsides and depsidones 0.562 Benzenoids 0.928 Phenol ethers 0.613 Anisoles 0.607 Anisoles 0.607 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 483.200 910 15.168 731136423549251245 731118073464925270 12264 +1 C20H35NO [M + H]+ C20H36NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.998 Lipids and lipid-like molecules 0.986 Fatty Acyls 0.986 Fatty amides 0.979 N-acyl amines 0.981 N-acyl amines 0.981 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 306.280 910 15.168 731136421867335319 731118073519451226 12265 +1 C25H37NO3 [M + H]+ C25H38NO3+ Alkaloids 0.996 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 400.285 910 15.170 731136405325000210 731118073599143006 12266 +1 C28H35NO3 [M + H]+ C28H36NO3+ Alkaloids 0.283 Lysine alkaloids 0.620 Piperidine alkaloids 0.829 Organoheterocyclic compounds 0.996 Benzodioxoles 0.843 Benzodioxoles 0.843 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 434.268 910 15.175 731136443241508665 731118073674640486 12269 +1 C46H65N3O3 [M + H]+ C46H66N3O3+ Shikimates and Phenylpropanoids 0.179 Flavonoids 0.118 Chalcones 0.219 Benzenoids 0.990 Benzene and substituted derivatives 0.895 Benzene and substituted derivatives 0.895 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 708.512 911 15.180 731136440892698403 731118073754332266 12270 +1 C27H47NO [M + H]+ C27H48NO+ Fatty acids 0.998 Fatty amides 0.993 N-acyl amines 0.834 Lipids and lipid-like molecules 0.895 Fatty Acyls 0.809 Fatty amides 0.818 N-acyl amines 0.838 N-acyl amines 0.838 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 402.374 911 15.183 731136410215558717 731118073792081006 12272 +1 C24H33NO3 [M + H]+ C24H34NO3+ Alkaloids 0.346 Lysine alkaloids 0.384 Piperidine alkaloids 0.711 Lipids and lipid-like molecules 0.729 Fatty Acyls 0.761 Fatty amides 0.691 N-acyl amines 0.683 N-acyl amines 0.683 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 384.254 911 15.185 731136456080273427 731118073875967094 12274 +1 C30H42N2O2 [M + H]+ C30H43N2O2+ Alkaloids 0.927 Pseudoalkaloids (transamidation) 0.340 Steroidal alkaloids 0.103 Benzenoids 0.983 Phenols 0.785 1-hydroxy-2-unsubstituted benzenoids 0.836 1-hydroxy-2-unsubstituted benzenoids 0.836 Organic compounds; Organoheterocyclic compounds; Phenols; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 463.332 911 15.185 731136449470050230 731118073913715834 12275 +1 C26H51N5O2 [M + H]+ C26H52N5O2+ Alkaloids 0.497 Pseudoalkaloids (transamidation) 0.192 Steroidal alkaloids 0.048 Organoheterocyclic compounds 0.807 Heteroaromatic compounds 0.794 Heteroaromatic compounds 0.794 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Organonitrogen compounds; Organooxygen compounds; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 466.411 911 15.186 731136422865579676 731118073951464574 12276 +1 C27H39NO3 [M + H]+ C27H40NO3+ Alkaloids 0.698 Lysine alkaloids 0.881 Piperidine alkaloids 0.977 Lipids and lipid-like molecules 0.693 Fatty Acyls 0.677 Fatty amides 0.589 N-acyl amines 0.631 N-acyl amines 0.631 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 426.301 911 15.187 731136449042231192 731118073993407618 12277 +1 C40H54O2 [M + H]+ C40H55O2+ Terpenoids 1.000 Carotenoids (C40) 0.972 Carotenoids (C40, β-β) 0.635 Lipids and lipid-like molecules 0.994 Prenol lipids 0.995 Tetraterpenoids 0.856 Carotenoids 0.850 Xanthophylls 0.864 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 567.420 911 15.188 731136469309108309 731118074056322182 12278 +1 C41H54N2O7 [M + H]+ C41H55N2O7+ Amino acids and Peptides 0.501 Pseudoalkaloids (transamidation) 0.137 Cytochalasan alkaloids 0.042 Organic acids and derivatives 0.991 Carboxylic acids and derivatives 0.978 Amino acids, peptides, and analogues 0.685 Amino acids and derivatives 0.681 Amino acids and derivatives 0.681 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 687.401 911 15.190 731136426548178650 731118074098265226 12279 +1 C27H53N9O5 [M + H]+ C27H54N9O5+ Amino acids and Peptides 0.866 Oligopeptides 0.937 Cyclic peptides 0.452 Organic acids and derivatives 0.963 Carboxylic acids and derivatives 0.936 Amino acids, peptides, and analogues 0.818 Peptides 0.514 Peptides 0.514 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Primary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 584.423 911 15.191 731136463189618729 731118074161179790 12280 +1 C23H37NO [M + H]+ C23H38NO+ Fatty acids 1.000 Fatty amides 1.000 N-acyl amines 0.999 Lipids and lipid-like molecules 0.963 Fatty Acyls 0.957 Fatty amides 0.951 N-acyl amines 0.941 N-acyl amines 0.941 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 344.295 911 15.192 731136425969364687 731118074207317138 12281 +1 C38H58O3 [M + Na]+ C38H58NaO3+ Terpenoids 1.000 Carotenoids (C40) 0.990 Carotenoids (C40, β-β) 0.735 Lipids and lipid-like molecules 0.994 Prenol lipids 0.996 Tetraterpenoids 0.894 Carotenoids 0.881 Xanthophylls 0.893 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 585.426 912 15.192 731136503681429948 731118074253454486 12282 +1 C21H36O3 [M + H]+ C21H37O3+ Fatty acids 0.675 Octadecanoids 0.291 Other Octadecanoids 0.140 Lipids and lipid-like molecules 0.941 Fatty Acyls 0.882 Fatty acids and conjugates 0.505 Fatty acids and conjugates 0.505 Organic compounds; Lipids and lipid-like molecules; Ketones; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Monocarboxylic acids and derivatives; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 337.274 912 15.195 731136480361099444 731118074299591834 12283 +1 C26H49N2O2 [M + H]+ C26H50N2O2+ Alkaloids 0.974 Lysine alkaloids 0.914 Piperidine alkaloids 0.921 Organoheterocyclic compounds 0.999 Benzodioxoles 0.693 Benzodioxoles 0.693 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Aralkylamines; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 422.385 912 15.196 731136446273990507 731118074349923486 12284 +1 C30H38O [M + H]+ C30H39O+ Terpenoids 1.000 Carotenoids (C40) 0.805 Apocarotenoids (β-) 0.414 Lipids and lipid-like molecules 0.992 Prenol lipids 0.995 Tetraterpenoids 0.513 Tetraterpenoids 0.513 Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Organooxygen compounds; Tetraterpenoids; Carbonyl compounds; Alpha,beta-unsaturated aldehydes; Enals; Alpha,beta-unsaturated carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 415.300 912 15.198 731136470655479905 731118074408643746 12285 +1 C21H33NO [M + H]+ C21H34NO+ Fatty acids 0.666 Lysine alkaloids 0.466 Piperidine alkaloids 0.596 Organoheterocyclic compounds 0.931 Piperidines 0.877 N-acylpiperidines 0.899 N-acylpiperidines 0.899 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 316.264 912 15.199 731136432533450503 731118074496724138 12287 +1 C36H71N5O8 [M + H]+ C36H72N5O8+ Amino acids and Peptides 0.922 Oligopeptides 0.994 Cyclic peptides 0.392 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.995 Amino acids, peptides, and analogues 0.976 Peptides 0.617 Peptides 0.617 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 702.537 912 15.201 731136446693420914 731118074538667182 12288 +1 C33H48N2O5 [M + Na]+ C33H48N2NaO5+ Amino acids and Peptides 0.484 Macrolides 0.094 Open-chain polyketides 0.046 Organic acids and derivatives 0.972 Carboxylic acids and derivatives 0.930 Amino acids, peptides, and analogues 0.605 Amino acids and derivatives 0.602 Amino acids and derivatives 0.602 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 575.346 912 15.201 731136443400892230 731118074618358966 12290 +1 C27H35NO3 [M + H]+ C27H36NO3+ Alkaloids 0.997 Lysine alkaloids 1.000 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 422.270 912 15.201 731136518910947939 731118074580610226 12289 +1 C24H45NO2 [M + H]+ C24H46NO2+ Fatty acids 1.000 Fatty amides 0.996 N-acyl ethanolamines (endocannabinoids) 0.979 Lipids and lipid-like molecules 0.961 Fatty Acyls 0.956 Fatty amides 0.945 N-acyl amines 0.924 N-acyl amines 0.924 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acylethanolamines; Secondary carboxylic acid amides; Carbonyl compounds; 1,2-aminoalcohols; Alkanolamines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 380.353 912 15.201 731136427248627430 731118074660302010 12291 +1 C10H25NO3Si [M + H]+ C10H26NO3Si+ Fatty acids 0.941 Fatty acyls 0.308 Fatty alcohols 0.620 Organic oxygen compounds 0.997 Organooxygen compounds 0.975 Alcohols and polyols 0.535 Alcohols and polyols 0.535 Organic compounds; Alcohols and polyols; Organic acids and derivatives; Organooxygen compounds; Organometallic compounds; Organometalloid compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 236.168 912 15.202 731136449092562850 731118074702245054 12292 +1 C33H48N2O5 [M + H]+ C33H49N2O5+ Amino acids and Peptides 0.555 Linear polyketides 0.047 Macrocyclic tetramic acids 0.020 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.780 Alkyl aryl ethers 0.652 Alkyl aryl ethers 0.652 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 553.365 912 15.203 731136431891721980 731118074744188098 12293 +1 C31H35NO4 [M + H]+ C31H36NO4+ Alkaloids 0.851 Pseudoalkaloids (transamidation) 0.486 Cytochalasan alkaloids 0.315 Benzenoids 0.750 Benzenoids 0.750 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 486.266 912 15.203 731136448572469132 731118074802908358 12294 +1 C25H45NO2 [M + H]+ C25H46NO2+ Fatty acids 0.998 Fatty amides 0.960 N-acyl ethanolamines (endocannabinoids) 0.700 Lipids and lipid-like molecules 0.934 Fatty Acyls 0.883 Fatty amides 0.865 N-acyl amines 0.881 N-acyl amines 0.881 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 392.353 912 15.207 731136452011798497 731118074844851402 12295 +1 C37H66O5 [M + H]+ C37H67O5+ Fatty acids 1.000 Glycerolipids 0.999 Diacylglycerols 0.999 Lipids and lipid-like molecules 0.994 Fatty Acyls 0.981 Lineolic acids and derivatives 0.562 Lineolic acids and derivatives 0.562 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Glycerolipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Lineolic acids and derivatives; Carboxylic acid derivatives; Diacylglycerols; Carboxylic acid esters; 1,2-diacylglycerols; Carbonyl compounds; Diradylglycerols; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 591.499 912 15.207 731136546828235642 731118074911960270 12296 +1 C24H32O7 [M + H]+ C24H33O7+ Shikimates and Phenylpropanoids 0.999 Lignans 0.999 Furanoid lignans 0.952 Lignans, neolignans and related compounds 0.919 Furanoid lignans 0.934 Tetrahydrofuran lignans 0.811 7,7'-epoxylignans 0.898 7,7'-epoxylignans 0.898 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 433.223 913 15.209 731136455631482887 731118074958097618 12297 +1 C21H39NO2S [M + Na]+ C21H39NNaO2S+ Amino acids and Peptides 0.268 Linear polyketides 0.402 Open-chain polyketides 0.342 Organosulfur compounds 0.830 Sulfoxides 0.511 Sulfoxides 0.511 Organic compounds; Organosulfur compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Sulfoxides; Carbonyl compounds; Sulfinyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 392.260 913 15.210 731136446894747510 731118074995846358 12298 +1 C24H31NO3 [M + H]+ C24H32NO3+ Alkaloids 0.954 Lysine alkaloids 0.985 Piperidine alkaloids 0.992 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 382.238 913 15.210 731136464796037172 731118075033595098 12299 +1 C35H65N3O4 [M + H]+ C35H66N3O4+ Fatty acids 0.750 Fatty amides 0.132 Open-chain polyketides 0.080 Lipids and lipid-like molecules 0.819 Fatty Acyls 0.669 Fatty amides 0.524 Fatty amides 0.524 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 592.502 913 15.212 731136500456010146 731118075071343838 12300 +1 C20H39NO3Si [M + H]+ C20H40NO3Si+ Fatty acids 1.000 Fatty amides 0.976 N-acyl amines 0.500 Lipids and lipid-like molecules 0.960 Fatty Acyls 0.963 Fatty amides 0.936 N-acyl amines 0.857 N-acyl amines 0.857 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 370.278 913 15.214 731136518403437133 731118075109092578 12301 +1 C23H35NO [M + H]+ C23H36NO+ Alkaloids 0.540 Lysine alkaloids 0.778 Piperidine alkaloids 0.741 Organoheterocyclic compounds 0.902 Piperidines 0.931 N-acylpiperidines 0.932 N-acylpiperidines 0.932 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 342.279 913 15.217 731136449289695151 731118075188784362 12303 +1 C35H56N2O6 [M + H]+ C35H57N2O6+ Polyketides 0.867 Linear polyketides 0.825 Open-chain polyketides 0.844 Organic acids and derivatives 0.982 Carboxylic acids and derivatives 0.961 Amino acids, peptides, and analogues 0.633 Amino acids and derivatives 0.623 Amino acids and derivatives 0.623 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Lactones; Alcohols and polyols; Macrolides and analogues; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 601.421 913 15.220 731136487663382809 731118075239116014 12304 +1 C17H34FNO2 [M + Na]+ C17H34FNNaO2+ Alkaloids 0.185 Fatty amides 0.074 N-acyl amines 0.039 Lipids and lipid-like molecules 0.673 Fatty Acyls 0.679 Fatty amides 0.672 N-acyl amines 0.628 N-acyl amines 0.628 Organic compounds; Lipids and lipid-like molecules; Halobenzenes; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Alkyl fluorides; Aryl fluorides; Carboxylic acid derivatives; N-acyl amines; Fluorobenzenes; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Alkyl halides; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 326.246 913 15.220 731136449881092034 731118075276864754 12305 +1 C40H56O5 [M + H]+ C40H57O5+ Terpenoids 1.000 Carotenoids (C40) 0.999 Carotenoids (C40, β-β) 0.705 Lipids and lipid-like molecules 0.988 Prenol lipids 0.996 Tetraterpenoids 0.947 Carotenoids 0.918 Xanthophylls 0.928 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Acryloyl compounds; Organooxygen compounds; Dialkyl ethers; Carotenoids; Enones; Xanthophylls; Tetraterpenoids; Secondary alcohols; Carbonyl compounds; Alpha,beta-unsaturated carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 617.420 913 15.221 731136459041452062 731118075327196406 12306 +1 C35H70NO9P [M + H]+ C35H71NO9P+ Fatty acids 1.000 Glycerophospholipids 1.000 Oxidized glycerophospholipids 0.877 Lipids and lipid-like molecules 0.992 Glycerophospholipids 0.999 Glycerophosphocholines 0.998 Phosphatidylcholines 0.986 Phosphatidylcholines 0.986 Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Phosphocholines; Phosphatidylcholines; Carbonyl compounds; Glycerophosphocholines; Amines; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 680.486 913 15.224 731136450220830664 731118075486579970 12309 +1 C31H43NO5 [M + H]+ C31H44NO5+ Terpenoids 0.416 Pseudoalkaloids (transamidation) 0.313 Isoquinoline alkaloids 0.065 Benzenoids 0.874 Phenol ethers 0.793 Anisoles 0.775 Anisoles 0.775 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Anisoles; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 510.322 913 15.224 731136476053549202 731118075411082494 12308 +1 C23H41NO2 [M + H]+ C23H42NO2+ Fatty acids 0.997 Fatty amides 0.961 N-acyl amines 0.574 Lipids and lipid-like molecules 0.892 Fatty Acyls 0.867 Fatty amides 0.858 N-acyl amines 0.843 N-acyl amines 0.843 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 364.321 913 15.224 731136478700155038 731118075599826182 12310 +1 C40H56O5 [M + Na]+ C40H56NaO5+ Terpenoids 0.964 Carotenoids (C40) 0.803 Carotenoids (C40, β-β) 0.138 Lipids and lipid-like molecules 0.913 Prenol lipids 0.892 Prenol lipids 0.892 Organic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Prenol lipids; Organooxygen compounds; Secondary alcohols; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 639.403 914 15.226 731136540914266939 731118075650157834 12312 +1 C20H33NO [M + H]+ C20H34NO+ Fatty acids 0.995 Fatty amides 0.985 N-acyl amines 0.953 Lipids and lipid-like molecules 0.827 Fatty Acyls 0.793 Fatty amides 0.782 N-acyl amines 0.783 N-acyl amines 0.783 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 304.264 914 15.227 731136541883151181 731118075704683790 12313 +1 C21H38N2O2 [M + H]+ C21H39N2O2+ Fatty acids 1.000 Fatty amides 0.993 N-acyl amines 0.497 Lipids and lipid-like molecules 0.972 Fatty Acyls 0.967 Fatty amides 0.957 N-acyl amines 0.866 N-acyl amines 0.866 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 351.301 914 15.229 731136451823054811 731118075788569874 12314 +1 C28H37NO3 [M + H]+ C28H38NO3+ Alkaloids 0.755 Lysine alkaloids 0.954 Piperidine alkaloids 0.989 Organoheterocyclic compounds 1.000 Benzodioxoles 0.993 Benzodioxoles 0.993 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 436.285 914 15.233 731136470965858412 731118075872455962 12317 +1 C34H67N5O7 [M + H]+ C34H68N5O7+ Amino acids and Peptides 0.955 Oligopeptides 0.979 Cyclic peptides 0.691 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.990 Amino acids, peptides, and analogues 0.935 Peptides 0.601 Peptides 0.601 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 658.511 914 15.238 731136451642699735 731118076031839518 12318 +2 C34H57NO10 [M + H]+ C34H58NO10+ Polyketides 0.507 Macrolides 0.667 Open-chain polyketides 0.599 Lipids and lipid-like molecules 0.657 Lipids and lipid-like molecules 0.657 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Polyols; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 640.406 914 15.239 731136587726894325 731118076107336994 12319 +2 C21H36O8 [M + K]+ C21H36KO8+ Fatty acids 0.669 Fatty acyl glycosides 0.167 Dicarboxylic acids 0.143 Lipids and lipid-like molecules 0.822 Fatty Acyls 0.766 Fatty Acyls 0.766 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Polyols; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 455.205 914 15.241 731136483867537627 731118076149280038 12321 +1 C36H53NO7 [M + H]+ C36H54NO7+ Polyketides 0.748 Macrolides 0.918 Open-chain polyketides 0.518 Benzenoids 0.616 Benzene and substituted derivatives 0.649 Benzene and substituted derivatives 0.649 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 612.390 915 15.242 731136472719077498 731118076224777514 12322 +1 C22H35NO [M + H]+ C22H36NO+ Fatty acids 0.975 Fatty amides 0.922 N-acyl amines 0.956 Lipids and lipid-like molecules 0.630 Fatty Acyls 0.538 Fatty amides 0.491 N-acyl amines 0.609 N-acyl amines 0.609 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 330.280 915 15.245 731136453597245416 731118076266720558 12324 +1 C34H49NO7 [M + H]+ C34H50NO7+ Polyketides 0.474 Macrolides 0.801 Open-chain polyketides 0.257 Lipids and lipid-like molecules 0.527 Lipids and lipid-like molecules 0.527 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Lactams; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Dialkyl ethers; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 584.359 915 15.246 731136465853001792 731118076308663602 12325 +1 C35H48O8 [M + H]+ C35H49O8+ Polyketides 0.939 Linear polyketides 0.798 Open-chain polyketides 0.646 Lipids and lipid-like molecules 0.616 Lipids and lipid-like molecules 0.616 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Dialkyl ethers; Secondary alcohols; Carbonyl compounds; Vinylogous acids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 597.343 915 15.246 731136490419040589 731118076346412342 12326 +1 C35H51NO8 [M + H]+ C35H52NO8+ Polyketides 0.809 Linear polyketides 0.935 Open-chain polyketides 0.886 Lipids and lipid-like molecules 0.557 Lipids and lipid-like molecules 0.557 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Dialkyl ethers; Secondary alcohols; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 614.370 915 15.246 731136505233322444 731118076388355386 12327 +1 C35H48O8 [M + Na]+ C35H48NaO8+ Polyketides 0.800 Linear polyketides 0.104 Open-chain polyketides 0.094 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.771 Alkyl aryl ethers 0.641 Alkyl aryl ethers 0.641 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 619.325 915 15.246 731136586254693598 731118076463852862 12328 +1 C37H55NO8 [M + H]+ C37H56NO8+ Polyketides 0.858 Linear polyketides 0.948 Open-chain polyketides 0.899 Lipids and lipid-like molecules 0.551 Lipids and lipid-like molecules 0.551 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Dialkyl ethers; Secondary alcohols; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 642.401 915 15.246 731136561973867540 731118076501601602 12330 +1 C21H33NO [M + H]+ C21H34NO+ Fatty acids 0.672 Fatty amides 0.568 N-acyl amines 0.751 Organoheterocyclic compounds 0.841 Piperidines 0.716 N-acylpiperidines 0.786 N-acylpiperidines 0.786 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 316.264 915 15.249 731136589639496998 731118076539350342 12331 +2 C35H41N5O5 [M + H]+ C35H42N5O5+ Alkaloids 0.755 Tryptophan alkaloids 0.112 Isoquinoline alkaloids 0.270 Benzenoids 0.999 Phenol ethers 0.988 Anisoles 0.974 Anisoles 0.974 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 612.318 915 15.249 731136484177916137 731118076581293386 12332 +1 C25H37NO3 [M + H]+ C25H38NO3+ Alkaloids 0.995 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 400.285 915 15.250 731136518734787160 731118076619042126 12333 +1 C24H43NO2 [M + H]+ C24H44NO2+ Fatty acids 1.000 Fatty amides 0.999 N-acyl ethanolamines (endocannabinoids) 0.979 Lipids and lipid-like molecules 0.987 Fatty Acyls 0.987 Fatty amides 0.983 N-acyl amines 0.968 N-acyl amines 0.968 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acylethanolamines; Secondary carboxylic acid amides; Carbonyl compounds; 1,2-aminoalcohols; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 378.337 915 15.251 731136487445278992 731118076694539602 12334 +1 C36H66N2O2 [M + H]+ C36H67N2O2+ Fatty acids 0.977 Fatty amides 0.876 N-acyl amines 0.211 Organic acids and derivatives 0.990 Carboxylic acids and derivatives 0.980 Amino acids, peptides, and analogues 0.506 Amino acids and derivatives 0.500 Amino acids and derivatives 0.500 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 559.519 915 15.254 731136484245025012 731118076770037078 12335 +1 C34H50N2O2 [M + H]+ C34H51N2O2+ Alkaloids 0.849 Pseudoalkaloids (transamidation) 0.645 Steroidal alkaloids 0.681 Lipids and lipid-like molecules 0.683 Steroids and steroid derivatives 0.840 Steroids and steroid derivatives 0.840 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Steroids and steroid derivatives; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 519.395 915 15.256 731136486149239045 731118076811980122 12337 +1 C34H66N2O2 [M + H]+ C34H67N2O2+ Fatty acids 1.000 Spingolipids 0.839 N-acyl amines 0.143 Lipids and lipid-like molecules 0.973 Fatty Acyls 0.959 Fatty amides 0.963 N-acyl amines 0.939 N-acyl amines 0.939 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 535.520 915 15.258 731136589727577391 731118076887477598 12338 +1 C17H33NO [M + H]+ C17H34NO+ Fatty acids 0.998 Fatty amides 0.992 Primary amides 0.670 Lipids and lipid-like molecules 0.904 Fatty Acyls 0.913 Fatty amides 0.919 N-acyl amines 0.900 N-acyl amines 0.900 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 268.264 916 15.259 731136471150407799 731118076929420642 12340 +1 C35H52N2O5 [M + H]+ C35H53N2O5+ Amino acids and Peptides 0.908 Linear polyketides 0.222 Open-chain polyketides 0.052 Organic acids and derivatives 0.987 Carboxylic acids and derivatives 0.961 Amino acids, peptides, and analogues 0.548 Amino acids and derivatives 0.543 Amino acids and derivatives 0.543 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 581.396 916 15.261 731136550586332054 731118078024133990 12341 +1 C19H33NO [M + H]+ C19H34NO+ Fatty acids 0.948 Fatty amides 0.884 N-acyl amines 0.869 Lipids and lipid-like molecules 0.621 Fatty Acyls 0.551 Fatty amides 0.464 N-acyl amines 0.570 N-acyl amines 0.570 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 292.264 916 15.262 731136488573546810 731118078066077034 12343 +1 C36H42O12 [M + H]+ C36H43O12+ Polyketides 0.763 Triterpenoids 0.678 Limonoids 0.671 Lipids and lipid-like molecules 0.642 Prenol lipids 0.419 Triterpenoids 0.347 Limonoids 0.603 Limonoids 0.603 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Naphthalenes; Lactones; Furans; Pyrans; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Dialkyl ethers; Carboxylic acid esters; Delta valerolactones; Cyclic alcohols and derivatives; Naphthopyrans; Carbonyl compounds; Limonoids; Benzenoids; Methyl esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 667.277 916 15.264 731136536489276143 731118078137380206 12344 +1 C28H55N7O7 [M + H]+ C28H56N7O7+ Amino acids and Peptides 0.942 Oligopeptides 0.601 Tripeptides 0.487 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.992 Amino acids, peptides, and analogues 0.904 Peptides 0.643 Peptides 0.643 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; N-acyl-alpha amino acids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 602.426 916 15.265 731136499059306884 731118078183517554 12345 +1 C38H53N3O3 [M + H]+ C38H54N3O3+ Alkaloids 0.601 Tryptophan alkaloids 0.266 Steroidal alkaloids 0.185 Organic nitrogen compounds 0.999 Organonitrogen compounds 0.999 Amines 0.806 Aralkylamines 0.504 Aralkylamines 0.504 Organic compounds; Organoheterocyclic compounds; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 600.417 916 15.265 731136535793021656 731118078254820726 12346 +1 C40H54O3 [M + H]+ C40H55O3+ Terpenoids 1.000 Carotenoids (C40) 0.992 Carotenoids (C40, β-β) 0.591 Lipids and lipid-like molecules 0.989 Prenol lipids 0.996 Tetraterpenoids 0.851 Carotenoids 0.821 Xanthophylls 0.832 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Carbonyl compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 583.415 916 15.266 731136563659977774 731118078309346682 12347 +1 C32H48N2O2 [M + H]+ C32H49N2O2+ Amino acids and Peptides 0.213 Linear polyketides 0.097 Open-chain polyketides 0.079 Benzenoids 0.974 Phenols 0.575 1-hydroxy-2-unsubstituted benzenoids 0.524 1-hydroxy-2-unsubstituted benzenoids 0.524 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Phenols; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 493.379 916 15.266 731136491417284952 731118078384844158 12348 +1 C27H37NO3 [M + H]+ C27H38NO3+ Alkaloids 0.993 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 424.285 916 15.267 731136570869986417 731118078477118850 12350 +1 C40H54O4 [M + H]+ C40H55O4+ Terpenoids 1.000 Carotenoids (C40) 0.997 Carotenoids (C40, β-β) 0.586 Lipids and lipid-like molecules 0.991 Prenol lipids 0.998 Tetraterpenoids 0.908 Carotenoids 0.870 Xanthophylls 0.877 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Carbonyl compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 599.410 916 15.268 731136601517766169 731118078535839110 12352 +1 C29H37NO3 [M + H]+ C29H38NO3+ Alkaloids 0.993 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 448.285 916 15.269 731136531565163202 731118078674251154 12355 +1 C39H59NO6 [M + H]+ C39H60NO6+ Fatty acids 1.000 Glycerolipids 0.940 Triacylglycerols 0.262 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.924 Amino acids and derivatives 0.925 Amino acids and derivatives 0.925 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Glycerolipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Amines; Triradylcglycerols; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 638.440 916 15.269 731136496727273849 731118078732971414 12356 +1 C30H57N5O6 [M + H]+ C30H58N5O6+ Amino acids and Peptides 0.873 Oligopeptides 0.674 Cyclic peptides 0.344 Organic acids and derivatives 0.993 Carboxylic acids and derivatives 0.975 Amino acids, peptides, and analogues 0.628 Amino acids and derivatives 0.606 Alpha amino acids and derivatives 0.642 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 584.438 916 15.270 731136494617538915 731118078783303066 12357 +1 C37H52N2O5 [M + H]+ C37H53N2O5+ Amino acids and Peptides 0.809 Linear polyketides 0.588 Open-chain polyketides 0.205 Lipids and lipid-like molecules 0.756 Fatty Acyls 0.596 Fatty amides 0.621 N-acyl amines 0.670 N-acyl amines 0.670 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 605.396 916 15.270 731136505644364263 731118078825246110 12358 +1 C46H65N3O3 [M + H]+ C46H66N3O3+ Alkaloids 0.285 Flavonoids 0.159 Chalcones 0.274 Benzenoids 0.988 Benzene and substituted derivatives 0.922 Phenylpropanes 0.738 Phenylpropanes 0.738 Organic compounds; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Phenylpropanes; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 708.512 916 15.272 731136516348228162 731118078871383458 12359 +1 C26H37NO3 [M + H]+ C26H38NO3+ Alkaloids 0.180 Fatty amides 0.233 Piperidine alkaloids 0.383 Lipids and lipid-like molecules 0.571 Fatty Acyls 0.587 Fatty amides 0.569 N-acyl amines 0.639 N-acyl amines 0.639 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 412.285 916 15.273 731136536711574266 731118078917520806 12360 +1 C33H48N2O2 [M + H]+ C33H49N2O2+ Alkaloids 0.930 Pseudoalkaloids (transamidation) 0.314 Steroidal alkaloids 0.319 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Ethers 0.792 Alkyl aryl ethers 0.734 Alkyl aryl ethers 0.734 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Piperidines; Pyrrolidines; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Aralkylamines; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 505.380 916 15.273 731136499608760720 731118079085292982 12364 +1 C18H35NO [M + H]+ C18H36NO+ Fatty acids 1.000 Fatty amides 0.999 Primary amides 0.982 Lipids and lipid-like molecules 0.929 Fatty Acyls 0.928 Fatty amides 0.927 N-acyl amines 0.720 N-acyl amines 0.720 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 282.280 916 15.273 731136536795460356 731118079001406894 12362 +3 C15H19N3O4S [M + H]+ C15H20N3O4S+ Amino acids and Peptides 0.677 Small peptides 0.257 Dipeptides 0.051 Benzenoids 0.947 Benzene and substituted derivatives 0.863 Benzenesulfonamides 0.923 Benzenesulfonamides 0.923 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Benzenesulfonamides; Organic acids and derivatives; Carboxylic acids and derivatives; Organosulfonic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Sulfonyls; Organosulfonamides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Benzenesulfonyl compounds; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 338.116 916 15.274 731136503425577393 731118079123041722 12365 +1 C26H35NO3 [M + H]+ C26H36NO3+ Alkaloids 0.490 Lysine alkaloids 0.797 Piperidine alkaloids 0.941 Lipids and lipid-like molecules 0.653 Fatty Acyls 0.644 Fatty amides 0.551 N-acyl amines 0.603 N-acyl amines 0.603 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 410.270 916 15.275 731136505417871837 731118079173373374 12366 +1 C25H48O4 [M + H]+ C25H49O4+ Fatty acids 1.000 Glycerolipids 0.998 Monoacylglycerols 0.999 Lipids and lipid-like molecules 0.997 Glycerolipids 0.991 Monoradylglycerols 0.989 Monoacylglycerols 0.973 1-monoacylglycerols 0.927 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Glycerolipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Carboxylic acid derivatives; Monoacylglycerols; Monocarboxylic acids and derivatives; Carboxylic acid esters; 1-monoacylglycerols; Secondary alcohols; Carbonyl compounds; Polyols; 1,2-diols; Monoradylglycerols; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 413.363 917 15.276 731136505203962311 731118079215316418 12367 +1 C18H33NO [M + H]+ C18H34NO+ Fatty acids 1.000 Fatty amides 1.000 N-acyl amines 0.996 Lipids and lipid-like molecules 0.982 Fatty Acyls 0.984 Fatty amides 0.979 N-acyl amines 0.976 N-acyl amines 0.976 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 280.264 917 15.276 731136509431820804 731118079257259462 12368 +1 C32H63N5O6 [M + H]+ C32H64N5O6+ Amino acids and Peptides 0.940 Oligopeptides 0.963 Cyclic peptides 0.845 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.989 Amino acids, peptides, and analogues 0.865 Peptides 0.534 Peptides 0.534 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Macrolactams; Lactams; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 614.485 917 15.277 731136538271855398 731118079299202506 12369 +1 C33H48N2O2 [M + Na]+ C33H48N2NaO2+ Alkaloids 0.790 Pseudoalkaloids (transamidation) 0.553 Terpenoid alkaloids 0.157 Organic nitrogen compounds 1.000 Organonitrogen compounds 1.000 Amines 0.962 Aralkylamines 0.688 Aralkylamines 0.688 Organic compounds; Alcohols and polyols; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Benzenoids; Amines; Secondary amines; Tertiary amines; Aralkylamines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 527.361 917 15.277 731136509763170825 731118079336951246 12370 +1 C44H80N4O5 [M + K]+ C44H80KN4O5+ Fatty acids 0.995 Spingolipids 0.840 Sphingoid bases 0.060 Lipids and lipid-like molecules 0.941 Fatty Acyls 0.910 Fatty amides 0.886 N-acyl amines 0.868 N-acyl amines 0.868 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Quaternary ammonium salts; Carboxylic acid derivatives; N-acyl amines; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 783.573 917 15.277 731136519829500533 731118079391477202 12371 +1 C31H62N2O11 [M + H]+ C31H63N2O11+ Fatty acids 0.474 Macrolides 0.579 Erythromycins 0.454 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.505 Carbohydrates and carbohydrate conjugates 0.505 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Polyols; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 639.443 917 15.277 731136712041871723 731118079429225942 12372 +1 C20H35NO [M + H]+ C20H36NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.998 Lipids and lipid-like molecules 0.984 Fatty Acyls 0.985 Fatty amides 0.978 N-acyl amines 0.983 N-acyl amines 0.983 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 306.280 917 15.277 731136563580285994 731118079479557594 12373 +1 C44H70N2O4 [M + Na]+ C44H70N2NaO4+ Alkaloids 0.234 Linear polyketides 0.260 Open-chain polyketides 0.062 Organic acids and derivatives 0.946 Carboxylic acids and derivatives 0.916 Amino acids, peptides, and analogues 0.572 Amino acids and derivatives 0.568 Amino acids and derivatives 0.568 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 713.526 917 15.278 731136513185722925 731118079521500638 12374 +2 C36H58N2O8 [M + K]+ C36H58KN2O8+ Amino acids and Peptides 0.280 Oligopeptides 0.315 Isoindole alkaloids 0.055 Organic acids and derivatives 0.993 Carboxylic acids and derivatives 0.977 Amino acids, peptides, and analogues 0.661 Amino acids and derivatives 0.658 Alpha amino acid esters 0.546 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Alpha amino acid esters; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 685.385 917 15.279 731136550728938412 731118079559249378 12375 +1 C25H45NO3 [M + H]+ C25H46NO3+ Fatty acids 0.857 Fatty amides 0.706 N-acyl amines 0.867 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.757 Amino acids and derivatives 0.752 Alpha amino acids and derivatives 0.761 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Branched fatty acids; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; Carboxylic acids; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 408.348 917 15.281 731136514741809725 731118079596998118 12376 +1 C44H70N2O4 [M + H]+ C44H71N2O4+ Fatty acids 0.414 Fatty amides 0.247 N-acyl amines 0.140 Lipids and lipid-like molecules 0.820 Fatty Acyls 0.674 Fatty amides 0.730 N-acyl amines 0.761 N-acyl amines 0.761 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 691.541 917 15.283 731136512128758305 731118079634746858 12377 +1 C35H50N2O5 [M + H]+ C35H51N2O5+ Alkaloids 0.413 Pseudoalkaloids (transamidation) 0.545 Cytochalasan alkaloids 0.252 Organic acids and derivatives 0.978 Carboxylic acids and derivatives 0.971 Amino acids, peptides, and analogues 0.683 Amino acids and derivatives 0.676 Amino acids and derivatives 0.676 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 579.380 917 15.284 731136530608861868 731118079718632942 12378 +1 C30H41NO4 [M + H]+ C30H42NO4+ Amino acids and Peptides 0.972 Cyclic polyketides 0.196 3-Decalinoyltetramic acids 0.502 Lipids and lipid-like molecules 0.793 Lipids and lipid-like molecules 0.793 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Enols; Lactams; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Vinylogous acids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 480.311 917 15.286 731136581666124995 731118079768964594 12380 +1 C31H36O11 [M + H]+ C31H37O11+ Terpenoids 0.954 Triterpenoids 0.946 Limonoids 0.964 Lipids and lipid-like molecules 0.807 Prenol lipids 0.596 Triterpenoids 0.639 Limonoids 0.809 Limonoids 0.809 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Naphthalenes; Lactones; Furans; Pyrans; Ketones; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Dialkyl ethers; Carboxylic acid esters; Delta valerolactones; Triterpenoids; Naphthopyrans; Carbonyl compounds; Oxanes; Limonoids; Benzenoids; Methyl esters; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 585.235 917 15.286 731136520949379724 731118079806713334 12381 +1 C21H39NO2 [M + Na]+ C21H39NNaO2+ Fatty acids 0.729 Pseudoalkaloids (transamidation) 0.221 Sphingoid bases 0.297 Lipids and lipid-like molecules 0.724 Lipids and lipid-like molecules 0.724 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Secondary alcohols; Carbonyl compounds; Amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 360.287 917 15.286 731136521427530391 731118079848656378 12382 +1 C24H32O2 [M + H]+ C24H33O2+ Terpenoids 0.873 Meroterpenoids 0.862 Miscellaneous meroterpenoids 0.129 Benzenoids 0.983 Phenols 0.940 Benzenediols 0.794 Benzenediols 0.794 Organic compounds; Lipids and lipid-like molecules; Phenols; Prenol lipids; Organooxygen compounds; Benzenediols; Quinone and hydroquinone lipids; Benzene and substituted derivatives; Benzenoids; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 353.248 917 15.286 731136531992982221 731118079924153858 12384 +1 C15H24O [M - H2O + H]+ C15H23+ Terpenoids 0.996 Sesquiterpenoids 0.942 Caryophyllane sesquiterpenoids 0.118 Lipids and lipid-like molecules 0.836 Prenol lipids 0.836 Sesquiterpenoids 0.611 Sesquiterpenoids 0.611 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 203.180 917 15.286 731136548568871814 731118079882210814 12383 +1 C28H41N3O3 [M + H]+ C28H42N3O3+ Alkaloids 0.696 Pseudoalkaloids (transamidation) 0.538 Steroidal alkaloids 0.496 Lipids and lipid-like molecules 0.671 Steroids and steroid derivatives 0.898 Hydroxysteroids 0.619 Hydroxysteroids 0.619 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Hydroxysteroids; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 468.322 917 15.288 731136588263765258 731118079999651338 12386 +1 C26H39NO2 [M + H]+ C26H40NO2+ Fatty acids 0.999 Fatty amides 0.996 N-acyl amines 0.993 Lipids and lipid-like molecules 0.982 Fatty Acyls 0.979 Fatty amides 0.983 N-acyl amines 0.960 N-acyl amines 0.960 Organic compounds; Lipids and lipid-like molecules; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 398.306 917 15.288 731136586829313257 731118080041594382 12387 +1 C39H64O11 [M + Na]+ C39H64NaO11+ Fatty acids 1.000 Glycerolipids 1.000 Glycosyldiacylglycerols 0.999 Lipids and lipid-like molecules 0.998 Glycerolipids 0.999 Glycosylglycerols 1.000 Glycosyldiradylglycerols 0.999 Glycosyldiacylglycerols 0.996 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Glycerolipids; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Lineolic acids and derivatives; Glycosylglycerols; Carboxylic acid derivatives; Carboxylic acid esters; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Glycosyldiacylglycerols; Glycosyldiradylglycerols; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 731.434 917 15.289 731136596669150655 731118080083537426 12388 +1 C30H46N2O3 [M + H]+ C30H47N2O3+ Polyketides 0.118 Phenylpropanoids (C6-C3) 0.124 Cinnamic acid amides 0.136 Benzenoids 0.943 Benzene and substituted derivatives 0.584 Styrenes 0.531 Styrenes 0.531 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 483.358 918 15.292 731136557225915342 731118080121286166 12389 +1 C32H46N2O2 [M + H]+ C32H47N2O2+ Alkaloids 0.757 Pseudoalkaloids (transamidation) 0.159 Steroidal alkaloids 0.141 Benzenoids 0.987 Phenols 0.849 1-hydroxy-2-unsubstituted benzenoids 0.875 1-hydroxy-2-unsubstituted benzenoids 0.875 Organic compounds; Organoheterocyclic compounds; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 491.364 918 15.295 731136537126810387 731118080163229210 12390 +1 C12H10O5 [M + H]+ C12H11O5+ Shikimates and Phenylpropanoids 0.997 Coumarins 0.997 Simple coumarins 0.957 Phenylpropanoids and polyketides 0.978 Coumarins and derivatives 0.969 Hydroxycoumarins 0.764 Hydroxycoumarins 0.764 Organic compounds; Organoheterocyclic compounds; Lactones; Pyrans; Benzopyrans; Alkyl aryl ethers; Phenols; Anisoles; Coumarins and derivatives; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Pyranones and derivatives; Phenol ethers; Benzenoids; Hydroxycoumarins; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 235.060 918 15.296 731136536359252707 731118080205172254 12391 +1 C28H42N2O3 [M + H]+ C28H43N2O3+ Alkaloids 0.325 Lysine alkaloids 0.151 Piperidine alkaloids 0.238 Lipids and lipid-like molecules 0.854 Fatty Acyls 0.830 Fatty amides 0.841 N-acyl amines 0.831 N-acyl amines 0.831 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 455.327 918 15.298 731136628088682215 731118080247115298 12392 +1 C21H39NO2 [M + H]+ C21H40NO2+ Fatty acids 0.998 Fatty amides 0.977 N-acyl ethanolamines (endocannabinoids) 0.654 Lipids and lipid-like molecules 0.825 Fatty Acyls 0.821 Fatty amides 0.717 N-acyl amines 0.757 N-acyl amines 0.757 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 338.306 918 15.298 731136545364423540 731118080322612778 12394 +1 C40H57NO9 [M + H]+ C40H58NO9+ Polyketides 0.902 Macrolides 0.968 Polyene macrolides 0.474 Phenylpropanoids and polyketides 0.361 Macrolides and analogues 0.598 Macrolides and analogues 0.598 Organic compounds; Organoheterocyclic compounds; Lactones; Ketones; Alcohols and polyols; Macrolides and analogues; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 696.411 918 15.300 731136588087604479 731118080477802034 12397 +1 C19H35NO [M + H]+ C19H36NO+ Fatty acids 1.000 Fatty amides 1.000 N-acyl amines 0.996 Lipids and lipid-like molecules 0.991 Fatty Acyls 0.992 Fatty amides 0.986 N-acyl amines 0.984 N-acyl amines 0.984 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 294.280 918 15.301 731136628399060724 731118080523939382 12399 +1 C26H35NO3 [M + Na]+ C26H35NNaO3+ Alkaloids 0.498 Tyrosine alkaloids 0.308 Isoquinoline alkaloids 0.218 Benzenoids 0.987 Phenols 0.604 Phenols 0.604 Organic compounds; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Secondary carboxylic acid amides; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 432.252 918 15.302 731136545972597623 731118080578465338 12400 +1 C25H32O8 [M + Na]+ C25H32NaO8+ Polyketides 0.514 Lignans 0.649 Depsides and depsidones 0.298 Lignans, neolignans and related compounds 0.517 Lignans, neolignans and related compounds 0.517 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Lignans, neolignans and related compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 483.199 918 15.302 731136536795460360 731118080616214078 12401 +1 C42H82NO8P [M + Na]+ C42H82NNaO8P+ Fatty acids 0.999 Glycerophospholipids 1.000 Glycerophosphocholines 0.996 Lipids and lipid-like molecules 0.988 Glycerophospholipids 0.999 Glycerophosphocholines 0.995 Phosphatidylcholines 0.989 Phosphatidylcholines 0.989 Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphocholines; Phosphatidylcholines; Carbonyl compounds; Glycerophosphocholines; Amines; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 782.569 918 15.302 731136559109157853 731118080674934338 12402 +1 C42H79N2O8P [M + H]+ C42H80N2O8P+ Fatty acids 1.000 Spingolipids 0.957 Phosphosphingolipids 0.431 Lipids and lipid-like molecules 0.991 Sphingolipids 0.785 Phosphosphingolipids 0.788 Phosphosphingolipids 0.788 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Glycerophospholipids; Sphingolipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Fatty amides; Amino acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Carboxylic acid esters; Phosphoethanolamines; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Primary amines; Phosphosphingolipids; Alkyl phosphates; Dialkyl phosphates; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 771.566 918 15.303 731136549533561742 731118080716877382 12403 +1 C42H78NO8P [M + H]+ C42H79NO8P+ Fatty acids 0.998 Glycerophospholipids 1.000 Glycerophosphocholines 0.995 Lipids and lipid-like molecules 0.986 Glycerophospholipids 0.999 Glycerophosphocholines 0.993 Phosphatidylcholines 0.984 Phosphatidylcholines 0.984 Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphocholines; Phosphatidylcholines; Carbonyl compounds; Glycerophosphocholines; Amines; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 756.554 918 15.305 731136571599795325 731118080792374858 12404 +1 C25H38N2O3 [M + H]+ C25H39N2O3+ Alkaloids 0.438 Linear polyketides 0.056 Open-chain polyketides 0.019 Organic acids and derivatives 0.953 Carboxylic acids and derivatives 0.919 Amino acids, peptides, and analogues 0.555 Amino acids and derivatives 0.548 Amino acids and derivatives 0.548 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 415.294 919 15.308 731136556965868484 731118080867872334 12406 +1 C30H41NO4 [M + Na]+ C30H41NNaO4+ Alkaloids 0.947 Tyrosine alkaloids 0.876 Isoquinoline alkaloids 0.683 Organoheterocyclic compounds 0.963 Tetrahydroisoquinolines 0.621 Tetrahydroisoquinolines 0.621 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Tetrahydroisoquinolines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 502.293 919 15.311 731136543112082265 731118080909815378 12408 +1 C30H59N5O5 [M + H]+ C30H60N5O5+ Amino acids and Peptides 0.879 Oligopeptides 0.788 Cyclic peptides 0.398 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.981 Amino acids, peptides, and analogues 0.848 Amino acids and derivatives 0.830 Alpha amino acids and derivatives 0.779 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 570.458 919 15.312 731136537474937631 731118080989507162 12410 +1 C40H64O11 [M + H]+ C40H65O11+ Terpenoids 0.466 Triterpenoids 0.388 Open-chain polyketides 0.215 Lipids and lipid-like molecules 0.988 Prenol lipids 0.884 Sesterterpenoids 0.767 Sesterterpenoids 0.767 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Branched fatty acids; Hydroxy fatty acids; Carboxylic acids; Carboxylic acid esters; Monosaccharides; Sesterterpenoids; Secondary alcohols; Carbonyl compounds; Heterocyclic fatty acids; Oxanes; Terpene glycosides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 721.453 919 15.312 731136551626519480 731118080951758422 12409 +1 C26H35NO3 [M + H]+ C26H36NO3+ Alkaloids 0.507 Lysine alkaloids 0.791 Piperidine alkaloids 0.929 Lipids and lipid-like molecules 0.618 Fatty Acyls 0.610 Fatty amides 0.487 N-acyl amines 0.549 N-acyl amines 0.549 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 410.270 919 15.312 731136560656856056 731118081039838814 12411 +1 C22H39NO [M + H]+ C22H40NO+ Fatty acids 1.000 Fatty amides 1.000 N-acyl amines 0.998 Lipids and lipid-like molecules 0.993 Fatty Acyls 0.991 Fatty amides 0.989 N-acyl amines 0.984 N-acyl amines 0.984 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 334.311 919 15.313 731136539458843436 731118081081781858 12412 +1 C34H40O10 [M + H]+ C34H41O10+ Terpenoids 0.440 Triterpenoids 0.405 Tetraketide meroterpenoids 0.567 Lipids and lipid-like molecules 0.764 Lipids and lipid-like molecules 0.764 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Methyl esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 609.272 919 15.314 731136566658905169 731118081127919206 12413 +1 C34H40O10 [M + Na]+ C34H40NaO10+ Polyketides 0.810 Aromatic polyketides 0.490 Depsides and depsidones 0.736 Benzenoids 0.611 Benzenoids 0.611 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Methyl esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 631.253 919 15.316 731136576146420890 731118081211805294 12415 +2 C32H43NO8 [M + K]+ C32H43KNO8+ Alkaloids 0.697 Tryptophan alkaloids 0.167 Simple indole alkaloids 0.021 Organoheterocyclic compounds 0.976 Tetrapyrroles and derivatives 0.890 Tetrapyrroles and derivatives 0.890 Organic compounds; Organoheterocyclic compounds; Pyrroles; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Tetrapyrroles and derivatives; Carbonyl compounds; Substituted pyrroles; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 608.263 919 15.317 731136668635019301 731118081253748338 12416 +1 C30H48N2O3 [M + H]+ C30H49N2O3+ Alkaloids 0.287 Flavonoids 0.035 Chalcones 0.024 Benzenoids 0.757 Phenol ethers 0.544 Phenol ethers 0.544 Organic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 485.374 919 15.321 731136540125737778 731118081291497078 12417 +1 C20H31NO [M + H]+ C20H32NO+ Alkaloids 0.274 Fatty amides 0.192 N-acyl amines 0.106 Benzenoids 0.797 Benzene and substituted derivatives 0.812 Benzene and substituted derivatives 0.812 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Tertiary amines; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 302.248 919 15.324 731136541337891654 731118081371188862 12419 +1 C28H46N2O3 [M + H]+ C28H47N2O3+ Alkaloids 0.358 Fatty amides 0.292 Piperidine alkaloids 0.504 Lipids and lipid-like molecules 0.898 Fatty Acyls 0.921 Fatty amides 0.920 N-acyl amines 0.887 N-acyl amines 0.887 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 459.359 919 15.324 731136564255568955 731118081333440122 12418 +1 C27H35NO3 [M + H]+ C27H36NO3+ Alkaloids 0.995 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 422.270 920 15.325 731136570832237671 731118081408937602 12420 +1 C38H55N3O4 [M + H]+ C38H56N3O4+ Alkaloids 0.850 Pseudoalkaloids (transamidation) 0.616 Steroidal alkaloids 0.629 Lipids and lipid-like molecules 0.545 Lipids and lipid-like molecules 0.545 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 618.427 920 15.326 731136594043516288 731118081446686342 12421 +1 C23H39NO2 [M + H]+ C23H40NO2+ Fatty acids 0.709 Linear polyketides 0.520 Open-chain polyketides 0.443 Lipids and lipid-like molecules 0.754 Fatty Acyls 0.655 Fatty amides 0.713 N-acyl amines 0.736 N-acyl amines 0.736 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 362.306 920 15.327 731136566398858310 731118081488629386 12422 +1 C24H32O7 [M + H]+ C24H33O7+ Shikimates and Phenylpropanoids 0.999 Lignans 0.999 Furanoid lignans 0.951 Lignans, neolignans and related compounds 0.916 Furanoid lignans 0.932 Tetrahydrofuran lignans 0.818 7,7'-epoxylignans 0.901 7,7'-epoxylignans 0.901 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Dibenzylbutane lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; 7,7'-epoxylignans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 433.223 920 15.328 731136574569362569 731118081597681298 12425 +1 C28H43N3O3 [M + H]+ C28H44N3O3+ Alkaloids 0.562 Pseudoalkaloids (transamidation) 0.678 Steroidal alkaloids 0.666 Lipids and lipid-like molecules 0.853 Steroids and steroid derivatives 0.929 Hydroxysteroids 0.696 Hydroxysteroids 0.696 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Steroids and steroid derivatives; Organonitrogen compounds; Organooxygen compounds; Cyclic alcohols and derivatives; Hydroxysteroids; Secondary alcohols; Trialkylamines; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 470.338 920 15.330 731136542520685393 731118081635430038 12426 +1 C38H49N5O4 [M + H]+ C38H50N5O4+ Alkaloids 0.205 Oligopeptides 0.349 Lipopeptides 0.086 Organic acids and derivatives 0.959 Carboxylic acids and derivatives 0.922 Amino acids, peptides, and analogues 0.545 Amino acids and derivatives 0.541 Amino acids and derivatives 0.541 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Nitrobenzenes; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Organic nitro compounds; Organic oxoazanium compounds; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic zwitterions; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Propargyl-type 1,3-dipolar organic compounds; Organic oxides; C-nitro compounds; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Nitroaromatic compounds; Organic nitrogen compounds; Chemical entities 640.385 920 15.331 731136606945195590 731118081727704730 12427 +1 C26H39NO3 [M + H]+ C26H40NO3+ Fatty acids 0.497 Fatty amides 0.508 N-acyl amines 0.160 Lipids and lipid-like molecules 0.916 Fatty Acyls 0.931 Fatty amides 0.899 N-acyl amines 0.863 N-acyl amines 0.863 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 414.301 920 15.332 731136560338088942 731118081782230686 12429 +1 C26H37NO3 [M + Na]+ C26H37NNaO3+ Alkaloids 0.183 Linear polyketides 0.114 Piperidine alkaloids 0.057 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.888 Alkyl aryl ethers 0.830 Alkyl aryl ethers 0.830 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 434.267 920 15.333 731136561244058629 731118081937419938 12430 +1 C34H52O5 [M + H]+ C34H53O5+ Terpenoids 0.975 Steroids 0.908 Spirostane steroids 0.461 Lipids and lipid-like molecules 0.990 Steroids and steroid derivatives 0.929 Hydroxysteroids 0.710 3-hydroxysteroids 0.511 3-hydroxysteroids 0.511 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Steroids and steroid derivatives; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid esters; Cyclic alcohols and derivatives; Hydroxysteroids; Secondary alcohols; Carbonyl compounds; 3-hydroxysteroids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 541.389 920 15.333 731136624473192117 731118081975168678 12431 +1 C34H40O11 [M + H]+ C34H41O11+ Polyketides 0.838 Meroterpenoids 0.672 Tetraketide meroterpenoids 0.937 Benzenoids 0.514 Benzenoids 0.514 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Pyrans; Ketones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Oxanes; Benzenoids; Methyl esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 625.266 920 15.334 731136609478555218 731118082029694634 12432 +1 C23H43NO2 [M + H]+ C23H44NO2+ Fatty acids 0.999 Fatty amides 0.987 N-acyl amines 0.648 Lipids and lipid-like molecules 0.940 Fatty Acyls 0.935 Fatty amides 0.918 N-acyl amines 0.947 N-acyl amines 0.947 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 366.337 920 15.335 731136625072977601 731118082075831982 12433 +1 C20H33NO [M + H]+ C20H34NO+ Fatty acids 0.998 Fatty amides 0.996 N-acyl amines 0.986 Lipids and lipid-like molecules 0.935 Fatty Acyls 0.923 Fatty amides 0.925 N-acyl amines 0.920 N-acyl amines 0.920 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 304.264 920 15.335 731136589165540641 731118082130357938 12434 +1 C21H33NO [M + H]+ C21H34NO+ Alkaloids 0.815 Lysine alkaloids 0.900 Piperidine alkaloids 0.936 Organoheterocyclic compounds 0.966 Piperidines 0.959 N-acylpiperidines 0.969 N-acylpiperidines 0.969 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 316.264 920 15.337 731136575156565140 731118082184883894 12435 +1 C10H25NO3Si [M + H]+ C10H26NO3Si+ Fatty acids 0.820 Fatty amides 0.145 N-acyl amines 0.103 Organic nitrogen compounds 0.987 Organonitrogen compounds 0.983 Amines 0.982 Alkanolamines 0.856 1,2-aminoalcohols 0.825 Organic compounds; Alcohols and polyols; Organonitrogen compounds; Organooxygen compounds; Secondary alcohols; 1,2-aminoalcohols; Dialkylamines; Amines; Secondary amines; Alkanolamines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 236.168 920 15.337 731136577824142517 731118082235215546 12436 +1 C40H64O11 [M + Na]+ C40H64NaO11+ Fatty acids 1.000 Glycerolipids 1.000 Glycosyldiacylglycerols 0.999 Lipids and lipid-like molecules 0.998 Glycerolipids 0.999 Glycosylglycerols 1.000 Glycosyldiradylglycerols 0.999 Glycosyldiacylglycerols 0.995 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Glycerolipids; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Lineolic acids and derivatives; Glycosylglycerols; Carboxylic acid derivatives; Carboxylic acid esters; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Glycosyldiacylglycerols; Glycosyldiradylglycerols; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 743.435 920 15.338 731136592030250322 731118082285547198 12437 +1 C40H64O11 [M + H3N + H]+ C40H68NO11+ Polyketides 0.418 Linear polyketides 0.241 Open-chain polyketides 0.401 Lipids and lipid-like molecules 0.965 Prenol lipids 0.826 Terpene glycosides 0.676 Terpene glycosides 0.676 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Hydroxy fatty acids; Carboxylic acids; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Terpene glycosides; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 738.479 920 15.339 731136600007816677 731118082331684546 12438 +1 C28H44N2O3 [M + H]+ C28H45N2O3+ Fatty acids 0.264 Fatty amides 0.443 N-acyl amines 0.256 Lipids and lipid-like molecules 0.876 Fatty Acyls 0.868 Fatty amides 0.904 N-acyl amines 0.914 N-acyl amines 0.914 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 457.343 920 15.340 731136637647501092 731118082373627590 12439 +1 C21H34N6O4 [M + H]+ C21H35N6O4+ Amino acids and Peptides 0.973 Small peptides 0.377 Tripeptides 0.489 Organic acids and derivatives 0.973 Carboxylic acids and derivatives 0.923 Amino acids, peptides, and analogues 0.836 Amino acids and derivatives 0.823 Alpha amino acids and derivatives 0.675 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Guanidines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Carboximidamides; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 435.271 920 15.341 731136559327261663 731118082444930762 12440 +1 C27H41NO4 [M + Na]+ C27H41NNaO4+ Alkaloids 0.872 Tyrosine alkaloids 0.913 Isoquinoline alkaloids 0.397 Benzenoids 0.908 Phenol ethers 0.584 Phenol ethers 0.584 Organic compounds; Alkyl aryl ethers; Phenols; Ethers; Organonitrogen compounds; Organooxygen compounds; Quaternary ammonium salts; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 466.293 921 15.342 731136559847355370 731118082482679502 12442 +1 C27H41NO4 [M + H]+ C27H42NO4+ Alkaloids 0.887 Lysine alkaloids 0.584 Piperidine alkaloids 0.946 Organoheterocyclic compounds 0.968 Piperidines 0.964 N-acylpiperidines 0.969 N-acylpiperidines 0.969 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 444.311 921 15.342 731136572367352959 731118082524622546 12443 +1 C36H44N4O4 [M + K]+ C36H44KN4O4+ Alkaloids 0.818 Pseudoalkaloids (transamidation) 0.092 Isoquinoline alkaloids 0.087 Benzenoids 0.831 Benzene and substituted derivatives 0.624 Benzene and substituted derivatives 0.624 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 635.299 921 15.345 731136581875840205 731118082679811810 12447 +1 C35H48O8 [M + Na]+ C35H48NaO8+ Polyketides 0.616 Phloroglucinols 0.185 Dibenzylbutane lignans 0.127 Benzenoids 0.646 Benzenoids 0.646 Organic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 619.325 921 15.345 731136601022838275 731118082637868766 12446 +1 C35H48O8 [M + H]+ C35H49O8+ Polyketides 0.954 Macrolides 0.404 Open-chain polyketides 0.403 Lipids and lipid-like molecules 0.562 Lipids and lipid-like molecules 0.562 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Monocarboxylic acids and derivatives; Dialkyl ethers; Secondary alcohols; Carbonyl compounds; Oxanes; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 597.343 921 15.345 731136831059442967 731118082600120026 12445 +3 C37H50N6O4 [M + Na]+ C37H50N6NaO4+ Alkaloids 0.774 Tryptophan alkaloids 0.069 Pyrroloindole alkaloids 0.095 Organic acids and derivatives 0.958 Carboxylic acids and derivatives 0.917 Amino acids, peptides, and analogues 0.848 Amino acids and derivatives 0.846 Alpha amino acids and derivatives 0.503 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Piperazines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Diazinanes; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 665.380 921 15.345 731137882189783987 731118082717560550 12448 +1 C37H55NO8 [M + H]+ C37H56NO8+ Polyketides 0.907 Macrolides 0.850 Open-chain polyketides 0.819 Organic acids and derivatives 0.973 Carboxylic acids and derivatives 0.888 Carboxylic acid derivatives 0.784 Carboxylic acid esters 0.659 Carboxylic acid esters 0.659 Organic compounds; Organoheterocyclic compounds; Lactones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Dialkyl ethers; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 642.401 921 15.346 731136724066941383 731118082835001070 12450 +1 C35H51NO8 [M + H]+ C35H52NO8+ Polyketides 0.909 Linear polyketides 0.938 Open-chain polyketides 0.869 Lipids and lipid-like molecules 0.518 Lipids and lipid-like molecules 0.518 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Dialkyl ethers; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 614.370 921 15.346 731138000460769355 731118082759503594 12449 +1 C19H38N6O4 [M + H]+ C19H39N6O4+ Amino acids and Peptides 0.770 Oligopeptides 0.202 Tripeptides 0.265 Lipids and lipid-like molecules 0.661 Fatty Acyls 0.612 Fatty amides 0.632 N-acyl amines 0.562 N-acyl amines 0.562 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 415.304 921 15.346 731136592256742754 731118082876944114 12452 +1 C44H80N4O5 [M + K]+ C44H80KN4O5+ Fatty acids 0.975 Spingolipids 0.341 Sphingoid bases 0.029 Organic acids and derivatives 0.975 Carboxylic acids and derivatives 0.948 Amino acids, peptides, and analogues 0.543 Amino acids and derivatives 0.521 Amino acids and derivatives 0.521 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Quaternary ammonium salts; Carboxylic acid derivatives; N-acyl amines; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 783.573 921 15.348 731136714097080717 731118082918887158 12453 +1 C23H32O3 [M + H]+ C23H33O3+ Terpenoids 0.695 Meroterpenoids 0.757 Tetraketide meroterpenoids 0.548 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbonyl compounds 0.486 Aldehydes 0.365 Hydroxybenzaldehydes 0.698 Organic compounds; Lipids and lipid-like molecules; Phenols; Resorcinols; Prenol lipids; Organic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Benzenediols; Benzaldehydes; Benzene and substituted derivatives; Benzenoids; Aryl-aldehydes; Vinylogous acids; Organic oxides; Hydroxybenzaldehydes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Chemical entities 357.243 921 15.348 731136680748169383 731118082973413114 12454 +1 C28H55N5O4 [M + H]+ C28H56N5O4+ Alkaloids 0.612 Ornithine alkaloids 0.118 Polyamines 0.051 Organoheterocyclic compounds 0.494 Azacyclic compounds 0.578 Azacyclic compounds 0.578 Organic compounds; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 526.432 921 15.349 731136593787663728 731118083019550462 12455 +1 C22H35NO [M + H]+ C22H36NO+ Fatty acids 0.988 Fatty amides 0.960 N-acyl amines 0.843 Lipids and lipid-like molecules 0.532 Fatty Acyls 0.525 Fatty amides 0.561 N-acyl amines 0.620 N-acyl amines 0.620 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 330.280 921 15.350 731136585579410649 731118083074076418 12456 +1 C28H37NO3 [M + H]+ C28H38NO3+ Alkaloids 0.465 Lysine alkaloids 0.865 Piperidine alkaloids 0.944 Organoheterocyclic compounds 0.999 Benzodioxoles 0.985 Benzodioxoles 0.985 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 436.283 921 15.351 731136593867355511 731118083204099850 12458 +1 C21H39NO2S [M + H]+ C21H40NO2S+ Fatty acids 0.995 Fatty amides 0.954 Primary amides 0.504 Lipids and lipid-like molecules 0.755 Fatty Acyls 0.740 Fatty amides 0.594 Fatty amides 0.594 Organic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Sulfinyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 370.278 921 15.353 731136590826485041 731118083250237198 12460 +1 C25H42BNO3 [M + H]+ C25H43BNO3+ Fatty acids 0.966 Fatty amides 0.441 N-acyl amines 0.122 Lipids and lipid-like molecules 0.894 Fatty Acyls 0.890 Fatty amides 0.929 N-acyl amines 0.812 N-acyl amines 0.812 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Organometallic compounds; Carboxylic acid amides; Boronic acid derivatives; Carboxylic acid derivatives; N-acyl amines; Organometalloid compounds; Secondary carboxylic acid amides; Carbonyl compounds; Organoboron compounds; Organic salts; Fatty Acyls; Organic oxides; Organic metalloid salts; Organic metal salts; Hydrocarbon derivatives; Organopnictogen compounds; Alkylboranes; Monoalkylboranes; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 415.336 921 15.353 731136569548780636 731118083292180242 12461 +1 C21H39NO2S [M + Na]+ C21H39NNaO2S+ Fatty acids 0.933 Fatty amides 0.928 Primary amides 0.637 Lipids and lipid-like molecules 0.700 Fatty Acyls 0.729 Fatty amides 0.672 Fatty amides 0.672 Organic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 392.260 921 15.353 731136576561656997 731118083329928982 12462 +1 C25H37NO3 [M + Na]+ C25H37NNaO3+ Alkaloids 0.991 Lysine alkaloids 0.998 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.995 Benzodioxoles 0.995 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 422.268 921 15.355 731136578398762173 731118083367677722 12463 +1 C33H41NO5 [M + H]+ C33H42NO5+ Shikimates and Phenylpropanoids 0.252 Tyrosine alkaloids 0.169 Isoquinoline alkaloids 0.251 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Ethers 0.687 Alkyl aryl ethers 0.628 Alkyl aryl ethers 0.628 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 532.305 921 15.357 731136588431537429 731118083464146722 12465 +1 C27H39NO3 [M + H]+ C27H40NO3+ Fatty acids 0.275 Fatty amides 0.304 Piperidine alkaloids 0.195 Lipids and lipid-like molecules 0.897 Fatty Acyls 0.914 Fatty amides 0.870 N-acyl amines 0.822 N-acyl amines 0.822 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 426.301 921 15.357 731138004013344873 731118083522866982 12466 +1 C23H40N2O2 [M + H]+ C23H41N2O2+ Fatty acids 0.999 Fatty amides 0.987 N-acyl amines 0.635 Lipids and lipid-like molecules 0.887 Fatty Acyls 0.848 Fatty amides 0.837 N-acyl amines 0.745 N-acyl amines 0.745 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 377.317 921 15.358 731136599940707802 731118083564810026 12467 +1 C22H35NO [M + Na]+ C22H35NNaO+ Fatty acids 0.691 Fatty amides 0.614 N-acyl ethanolamines (endocannabinoids) 0.122 Organic nitrogen compounds 1.000 Organonitrogen compounds 1.000 Amines 0.686 Amines 0.686 Organic compounds; Organonitrogen compounds; Organooxygen compounds; Amines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 352.261 921 15.358 731136594815268246 731118083602558766 12468 +1 C24H35NO [M + H]+ C24H36NO+ Fatty acids 0.171 Fatty amides 0.219 N-acyl amines 0.149 Organoheterocyclic compounds 0.489 Piperidines 0.659 N-acylpiperidines 0.760 N-acylpiperidines 0.760 Organic compounds; Lipids and lipid-like molecules; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 354.279 922 15.360 731136598447535567 731118083682250550 12470 +1 C50H74N2O6 [M + H]+ C50H75N2O6+ Alkaloids 0.440 Pseudoalkaloids (transamidation) 0.391 Steroidal alkaloids 0.410 Lipids and lipid-like molecules 0.761 Fatty Acyls 0.534 Fatty Acyls 0.534 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 799.563 922 15.360 731136681419258053 731118083719999290 12471 +1 C24H42N2O [M + H]+ C24H43N2O+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.996 Lipids and lipid-like molecules 0.983 Fatty Acyls 0.978 Fatty amides 0.980 N-acyl amines 0.963 N-acyl amines 0.963 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 375.337 922 15.360 731136591006840123 731118083757748030 12472 +1 C27H39NO3 [M + Na]+ C27H39NNaO3+ Alkaloids 0.984 Lysine alkaloids 0.998 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 448.283 922 15.361 731136592256742748 731118083891965766 12474 +1 C27H44N2O3 [M + H]+ C27H45N2O3+ Alkaloids 0.893 Lysine alkaloids 0.855 Piperidine alkaloids 0.917 Organic acids and derivatives 0.996 Carboxylic acids and derivatives 0.994 Amino acids, peptides, and analogues 0.614 Amino acids and derivatives 0.614 Amino acids and derivatives 0.614 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 445.343 922 15.361 731136594676856203 731118083933908810 12476 +1 C24H38N2O3 [M + H]+ C24H39N2O3+ Alkaloids 0.657 Lysine alkaloids 0.769 Piperidine alkaloids 0.934 Lipids and lipid-like molecules 0.690 Fatty Acyls 0.598 Fatty amides 0.612 N-acyl amines 0.676 N-acyl amines 0.676 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 403.294 922 15.363 731136595415053731 731118083971657550 12477 +1 C48H72N2O4 [M + Na]+ C48H72N2NaO4+ Fatty acids 0.851 Pseudoalkaloids (transamidation) 0.193 Steroidal alkaloids 0.164 Lipids and lipid-like molecules 0.891 Steroids and steroid derivatives 0.628 Steroids and steroid derivatives 0.628 Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 763.539 922 15.364 731136670191106107 731118084051349330 12478 +1 C26H37NO3 [M + H]+ C26H38NO3+ Alkaloids 0.401 Lysine alkaloids 0.660 Piperidine alkaloids 0.881 Lipids and lipid-like molecules 0.716 Fatty Acyls 0.728 Fatty amides 0.620 N-acyl amines 0.672 N-acyl amines 0.672 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 412.285 922 15.365 731136601203193358 731118084097486678 12480 +1 C23H41NO2 [M + H]+ C23H42NO2+ Fatty acids 0.999 Fatty amides 0.993 N-acyl amines 0.790 Lipids and lipid-like molecules 0.980 Fatty Acyls 0.978 Fatty amides 0.975 N-acyl amines 0.979 N-acyl amines 0.979 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 364.321 922 15.366 731136604395058725 731118084139429722 12481 +1 C48H72N2O4 [M + H]+ C48H73N2O4+ Alkaloids 0.525 Pseudoalkaloids (transamidation) 0.361 Steroidal alkaloids 0.646 Lipids and lipid-like molecules 0.772 Steroids and steroid derivatives 0.532 Steroids and steroid derivatives 0.532 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Ethers; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Dialkyl ethers; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 741.557 922 15.367 731136600796345848 731118084181372766 12482 +1 C44H70N2O4 [M + H]+ C44H71N2O4+ Alkaloids 0.427 Fatty amides 0.130 Isoquinoline alkaloids 0.159 Lipids and lipid-like molecules 0.742 Fatty Acyls 0.633 Fatty amides 0.747 N-acyl amines 0.708 N-acyl amines 0.708 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 691.541 922 15.369 731136627589560028 731118084298813286 12484 +1 C47H72N2O4 [M + H]+ C47H73N2O4+ Fatty acids 0.262 Fatty amides 0.196 N-acyl amines 0.223 Organic acids and derivatives 0.984 Carboxylic acids and derivatives 0.973 Amino acids, peptides, and analogues 0.544 Amino acids and derivatives 0.537 Amino acids and derivatives 0.537 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Dialkyl ethers; Tertiary carboxylic acid amides; Carbonyl compounds; Tertiary amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 729.557 922 15.371 731136596304246196 731118084378505066 12486 +1 C17H37NO2 [M + K]+ C17H37KNO2+ Fatty acids 0.623 Fatty amides 0.502 N-acyl amines 0.406 Benzenoids 0.557 Benzenoids 0.557 Organic compounds; Alcohols and polyols; Ethers; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Benzenoids; Amines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 326.246 922 15.373 731136673164867689 731118084420448110 12488 +1 C29H37NO3 [M + H]+ C29H38NO3+ Alkaloids 0.995 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 448.285 922 15.374 731136626406766289 731118084462391154 12489 +1 C31H43NO5 [M + H]+ C31H44NO5+ Terpenoids 0.230 Pseudoalkaloids (transamidation) 0.237 Isoindole alkaloids 0.097 Benzenoids 0.824 Phenol ethers 0.705 Anisoles 0.621 Anisoles 0.621 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Oxazinanes; Alkyl aryl ethers; Anisoles; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Morpholines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 510.322 922 15.375 731136662905599980 731118084504334198 12490 +1 C20H35NO [M + H]+ C20H36NO+ Fatty acids 1.000 Fatty amides 0.998 N-acyl amines 0.995 Lipids and lipid-like molecules 0.977 Fatty Acyls 0.977 Fatty amides 0.971 N-acyl amines 0.972 N-acyl amines 0.972 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 306.280 922 15.375 731136595276641692 731118084546277242 12491 +1 C26H37NO3 [M + Na]+ C26H37NNaO3+ Alkaloids 0.341 Lysine alkaloids 0.539 Piperidine alkaloids 0.788 Lipids and lipid-like molecules 0.596 Fatty Acyls 0.561 Fatty amides 0.595 N-acyl amines 0.684 N-acyl amines 0.684 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 434.267 922 15.375 731136664402966525 731118084579831678 12492 +1 C48H70N2O4 [M + H]+ C48H71N2O4+ Alkaloids 0.873 Tyrosine alkaloids 0.393 Steroidal alkaloids 0.324 Lipids and lipid-like molecules 0.692 Steroids and steroid derivatives 0.505 Steroids and steroid derivatives 0.505 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Piperidines; Ethers; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 739.542 923 15.377 731136606236358204 731118084621774722 12493 +1 C15H26O [M - H2O + H]+ C15H25+ Terpenoids 0.978 Sesquiterpenoids 0.919 Farnesane sesquiterpenoids 0.173 Lipids and lipid-like molecules 0.812 Prenol lipids 0.742 Sesquiterpenoids 0.609 Sesquiterpenoids 0.609 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 205.195 923 15.378 731136595331167649 731118084659523462 12494 +1 C23H41NO2S [M + H]+ C23H42NO2S+ Fatty acids 0.999 Fatty amides 0.965 N-acyl amines 0.442 Lipids and lipid-like molecules 0.897 Fatty Acyls 0.856 Fatty amides 0.766 N-acyl amines 0.613 N-acyl amines 0.613 Organic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 396.294 923 15.379 731136611491821161 731118084697272202 12495 +1 C27H37NO3 [M + Na]+ C27H37NNaO3+ Alkaloids 0.878 Lysine alkaloids 0.548 Piperidine alkaloids 0.816 Organoheterocyclic compounds 0.922 Piperidines 0.904 N-acylpiperidines 0.562 N-acylpiperidines 0.562 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Piperidines; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 446.267 923 15.381 731136684942473425 731118084793741202 12497 +1 C42H68N2O2 [M + H]+ C42H69N2O2+ Alkaloids 0.943 Pseudoalkaloids (transamidation) 0.828 Steroidal alkaloids 0.918 Lipids and lipid-like molecules 0.928 Steroids and steroid derivatives 0.871 Steroidal alkaloids 0.561 Steroidal alkaloids 0.561 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Azasteroids and derivatives; Amines; Tertiary amines; Steroidal alkaloids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 633.536 923 15.382 731136612511037045 731118084831489942 12498 +1 C41H74NO8P [M + H]+ C41H75NO8P+ Fatty acids 0.999 Glycerophospholipids 1.000 Glycerophosphoethanolamines 0.993 Lipids and lipid-like molecules 0.989 Glycerophospholipids 0.999 Glycerophosphoethanolamines 0.991 Phosphatidylethanolamines 0.967 Phosphatidylethanolamines 0.967 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Amino acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Monoalkylamines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphoethanolamines; Phosphatidylethanolamines; Carbonyl compounds; Glycerophosphoethanolamines; Amines; Primary amines; Alkyl phosphates; Dialkyl phosphates; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 740.523 923 15.384 731136614285227651 731118084894404506 12499 +1 C31H41NO3 [M + H]+ C31H42NO3+ Alkaloids 0.323 Lysine alkaloids 0.735 Piperidine alkaloids 0.881 Organoheterocyclic compounds 0.996 Benzodioxoles 0.909 Benzodioxoles 0.909 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 476.316 923 15.385 731136621080000152 731118084936347550 12500 +1 C28H37NO3 [M + H]+ C28H38NO3+ Alkaloids 0.400 Lysine alkaloids 0.854 Piperidine alkaloids 0.934 Organoheterocyclic compounds 0.998 Benzodioxoles 0.967 Benzodioxoles 0.967 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 436.285 923 15.388 731136611231774301 731118085003456418 12501 +1 C25H35NO8 [M + H]+ C25H36NO8+ Alkaloids 0.380 Tyrosine alkaloids 0.568 Isoquinoline alkaloids 0.107 Benzenoids 0.968 Phenol ethers 0.895 Anisoles 0.859 Anisoles 0.859 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 478.244 923 15.390 731136767868058312 731118085041205158 12502 +1 C42H82NO8P [M + Na]+ C42H82NNaO8P+ Fatty acids 0.999 Glycerophospholipids 1.000 Glycerophosphocholines 0.998 Lipids and lipid-like molecules 0.990 Glycerophospholipids 0.999 Glycerophosphocholines 0.997 Phosphatidylcholines 0.991 Phosphatidylcholines 0.991 Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphocholines; Phosphatidylcholines; Carbonyl compounds; Glycerophosphocholines; Amines; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 782.569 923 15.390 731136595914175919 731118085104119722 12503 +1 C29H52N2O2 [M + H]+ C29H53N2O2+ Fatty acids 0.927 Fatty amides 0.543 N-acyl amines 0.160 Lipids and lipid-like molecules 0.838 Fatty Acyls 0.684 Fatty amides 0.663 N-acyl amines 0.724 N-acyl amines 0.724 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 461.411 923 15.390 731136616910861957 731118085154451374 12504 +1 C27H37NO3 [M + H]+ C27H38NO3+ Alkaloids 0.997 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 424.285 924 15.392 731136659655014337 731118085234143158 12506 +1 C21H35NO [M + H]+ C21H36NO+ Fatty acids 0.986 Fatty amides 0.980 N-acyl amines 0.985 Lipids and lipid-like molecules 0.781 Fatty Acyls 0.747 Fatty amides 0.739 N-acyl amines 0.820 N-acyl amines 0.820 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 318.280 924 15.393 731136661244655571 731118085292863418 12507 +1 C35H53NO7 [M + H]+ C35H54NO7+ Polyketides 0.712 Macrolides 0.933 Open-chain polyketides 0.539 Phenylpropanoids and polyketides 0.607 Macrolides and analogues 0.752 Macrolides and analogues 0.752 Organic compounds; Organoheterocyclic compounds; Lactones; Ketones; Alcohols and polyols; Macrolides and analogues; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Dialkyl ethers; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 600.390 924 15.394 731136703456131372 731118085334806462 12508 +1 C23H35NO [M + H]+ C23H36NO+ Alkaloids 0.421 Lysine alkaloids 0.639 Piperidine alkaloids 0.707 Organoheterocyclic compounds 0.913 Piperidines 0.903 N-acylpiperidines 0.910 N-acylpiperidines 0.910 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 342.280 924 15.396 731136622686418595 731118085397721026 12509 +1 C20H20O5 [M + H]+ C20H21O5+ Shikimates and Phenylpropanoids 0.998 Lignans 0.877 Furanoid lignans 0.243 Organoheterocyclic compounds 0.960 Benzodioxoles 0.975 Benzodioxoles 0.975 Organic compounds; Organoheterocyclic compounds; Ketones; Ethers; Benzodioxoles; Organooxygen compounds; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 341.139 924 15.396 731136681033382072 731118085443858374 12510 +1 C19H33NO [M + H]+ C19H34NO+ Fatty acids 0.971 Fatty amides 0.926 N-acyl amines 0.872 Lipids and lipid-like molecules 0.654 Fatty Acyls 0.594 Fatty amides 0.567 N-acyl amines 0.640 N-acyl amines 0.640 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 292.264 924 15.396 731136662234511323 731118085489995722 12511 +1 C22H39NO2 [M + H]+ C22H40NO2+ Fatty acids 0.999 Fatty amides 0.993 N-acyl ethanolamines (endocannabinoids) 0.994 Lipids and lipid-like molecules 0.919 Fatty Acyls 0.903 Fatty amides 0.887 N-acyl amines 0.863 N-acyl amines 0.863 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acylethanolamines; Secondary carboxylic acid amides; Carbonyl compounds; 1,2-aminoalcohols; Amines; Alkanolamines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 350.305 924 15.398 731136663534745591 731118085531938766 12512 +1 C33H49NO7 [M + H]+ C33H50NO7+ Alkaloids 0.657 Tyrosine alkaloids 0.934 Isoquinoline alkaloids 0.589 Benzenoids 0.886 Phenol ethers 0.685 Anisoles 0.588 Anisoles 0.588 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 572.359 924 15.398 731136710347372896 731118085569687506 12513 +1 C40H66N2O2 [M + H]+ C40H67N2O2+ Alkaloids 0.356 Pseudoalkaloids (transamidation) 0.146 Steroidal alkaloids 0.393 Organic acids and derivatives 0.949 Carboxylic acids and derivatives 0.906 Amino acids, peptides, and analogues 0.602 Amino acids and derivatives 0.598 Amino acids and derivatives 0.598 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 607.521 924 15.398 731136617791665807 731118085611630550 12514 +2 C15H19N3O4S [M + H]+ C15H20N3O4S+ Alkaloids 0.296 Small peptides 0.032 Menthane monoterpenoids 0.016 Benzenoids 0.964 Benzene and substituted derivatives 0.902 Benzenesulfonamides 0.673 Benzenesulfonamides 0.673 Organic compounds; Organosulfur compounds; Benzenesulfonamides; Nitrobenzenes; Organic acids and derivatives; Carboxylic acids and derivatives; Organosulfonic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Organic nitro compounds; Sulfonyls; Organic oxoazanium compounds; Organosulfonamides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic 1,3-dipolar compounds; Allyl-type 1,3-dipolar organic compounds; Propargyl-type 1,3-dipolar organic compounds; Organic oxides; C-nitro compounds; Hydrocarbon derivatives; Benzenesulfonyl compounds; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Nitroaromatic compounds; Organic nitrogen compounds; Chemical entities 338.116 924 15.398 731136716252952984 731118085661962202 12515 +1 C41H72NO8P [M + H]+ C41H73NO8P+ Fatty acids 1.000 Glycerophospholipids 1.000 Glycerophosphoethanolamines 0.990 Lipids and lipid-like molecules 0.990 Glycerophospholipids 1.000 Glycerophosphoethanolamines 0.989 Phosphatidylethanolamines 0.973 Phosphatidylethanolamines 0.973 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Amino acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Monoalkylamines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphoethanolamines; Phosphatidylethanolamines; Carbonyl compounds; Glycerophosphoethanolamines; Amines; Primary amines; Alkyl phosphates; Dialkyl phosphates; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 738.507 924 15.400 731136618768938646 731118085708099550 12516 +1 C46H65N3O3 [M + H]+ C46H66N3O3+ Polyketides 0.205 Flavonoids 0.306 Chalcones 0.438 Benzenoids 0.997 Benzene and substituted derivatives 0.967 Phenylpropanes 0.717 Phenylpropanes 0.717 Organic compounds; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Phenylpropanes; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 708.512 924 15.400 731136670727977030 731118085754236898 12517 +1 C26H39NO3 [M + H]+ C26H40NO3+ Fatty acids 0.613 Fatty amides 0.639 N-acyl amines 0.269 Lipids and lipid-like molecules 0.920 Fatty Acyls 0.936 Fatty amides 0.914 N-acyl amines 0.887 N-acyl amines 0.887 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 414.301 924 15.402 731136775627520763 731118085800374246 12518 +1 C24H47N5O2 [M + H]+ C24H48N5O2+ Alkaloids 0.471 Ornithine alkaloids 0.303 Polyamines 0.270 Organic acids and derivatives 0.868 Organic carbonic acids and derivatives 0.743 Ureas 0.727 Ureas 0.727 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Organic carbonic acids and derivatives; Ureas; Carbonyl compounds; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 438.380 924 15.403 731136671680084050 731118085875871726 12520 +1 C20H37NO2 [M + H]+ C20H38NO2+ Fatty acids 0.939 Fatty amides 0.856 N-acyl ethanolamines (endocannabinoids) 0.944 Lipids and lipid-like molecules 0.658 Lipids and lipid-like molecules 0.658 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Amines; Alkanolamines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 324.290 924 15.403 731136776244083462 731118085838122986 12519 +1 C33H59N3O3 [M + K]+ C33H59KN3O3+ Alkaloids 0.979 Pseudoalkaloids (transamidation) 0.546 Steroidal alkaloids 0.439 Organic nitrogen compounds 1.000 Organonitrogen compounds 1.000 Amines 0.963 Aralkylamines 0.591 Aralkylamines 0.591 Organic compounds; Organoheterocyclic compounds; Ethers; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Amines; Secondary amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 584.421 924 15.403 731136720073963939 731118085917814770 12521 +1 C28H41NO4 [M + H]+ C28H42NO4+ Alkaloids 0.599 Pseudoalkaloids (transamidation) 0.383 Open-chain polyketides 0.212 Benzenoids 0.778 Benzene and substituted derivatives 0.583 Benzene and substituted derivatives 0.583 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 456.311 924 15.404 731138005712038016 731118085955563510 12522 +1 C44H80N4O5 [M + K]+ C44H80KN4O5+ Fatty acids 0.805 Spingolipids 0.155 Sphingoid bases 0.055 Organic acids and derivatives 0.944 Carboxylic acids and derivatives 0.909 Amino acids, peptides, and analogues 0.554 Amino acids and derivatives 0.545 Amino acids and derivatives 0.545 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Quaternary ammonium salts; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Amines; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 783.573 924 15.404 731136629258893046 731118086068809726 12524 +1 C22H39NO2 [M + Na]+ C22H39NNaO2+ Fatty acids 0.777 Pseudoalkaloids (transamidation) 0.359 N-acyl ethanolamines (endocannabinoids) 0.140 Lipids and lipid-like molecules 0.743 Lipids and lipid-like molecules 0.743 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Secondary alcohols; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 372.288 924 15.407 731136624171202222 731118086152695814 12527 +1 C24H30O2 [M + Na]+ C24H30NaO2+ Terpenoids 0.903 Meroterpenoids 0.692 Prenyl quinone meroterpenoids 0.279 Organic oxygen compounds 0.998 Organooxygen compounds 0.998 Carbonyl compounds 0.392 Ketones 0.438 Quinones 0.517 Organic compounds; Lipids and lipid-like molecules; Phenols; Prenol lipids; Organooxygen compounds; Quinone and hydroquinone lipids; Benzenoids; Quinones; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 373.214 924 15.407 731136780128009001 731118086106558466 12526 +1 C21H36N6O4 [M + H]+ C21H37N6O4+ Amino acids and Peptides 0.363 Histidine alkaloids 0.184 Tripeptides 0.224 Lipids and lipid-like molecules 0.621 Fatty Acyls 0.573 Fatty amides 0.594 N-acyl amines 0.571 N-acyl amines 0.571 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Guanidines; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 437.288 924 15.407 731136629804152578 731118086194638858 12528 +1 C34H40O11 [M + H]+ C34H41O11+ Polyketides 0.715 Meroterpenoids 0.513 Tetraketide meroterpenoids 0.850 Organoheterocyclic compounds 0.899 Lactones 0.820 Delta valerolactones 0.622 Delta valerolactones 0.622 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Pyrans; Ketones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Delta valerolactones; Carbonyl compounds; Oxanes; Benzenoids; Methyl esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 625.266 924 15.407 731136790982867836 731118086240776206 12529 +1 C34H40O11 [M + Na]+ C34H40NaO11+ Polyketides 0.814 Triterpenoids 0.372 Tetraketide meroterpenoids 0.202 Lipids and lipid-like molecules 0.594 Lipids and lipid-like molecules 0.594 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Oxanes; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 647.248 924 15.408 731136643163010887 731118086278524946 12530 +1 C45H70N2O4 [M + H]+ C45H71N2O4+ Alkaloids 0.209 Linear polyketides 0.481 Open-chain polyketides 0.319 Lipids and lipid-like molecules 0.795 Fatty Acyls 0.541 Fatty amides 0.624 N-acyl amines 0.676 N-acyl amines 0.676 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Dialkyl ethers; Tertiary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 703.541 924 15.408 731136644912035666 731118086320467990 12531 +1 C36H53NO7 [M + H]+ C36H54NO7+ Polyketides 0.582 Linear polyketides 0.810 Open-chain polyketides 0.697 Organic acids and derivatives 0.943 Carboxylic acids and derivatives 0.834 Carboxylic acid derivatives 0.710 Carboxylic acid esters 0.549 Carboxylic acid esters 0.549 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Dialkyl ethers; Carboxylic acid esters; Carbonyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 612.390 924 15.408 731136839498382702 731118086362411034 12532 +1 C33H48N2O2 [M + H]+ C33H49N2O2+ Alkaloids 0.972 Pseudoalkaloids (transamidation) 0.312 Isoquinoline alkaloids 0.200 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Ethers 0.626 Alkyl aryl ethers 0.511 Alkyl aryl ethers 0.511 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Piperidines; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Aralkylamines; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 505.380 924 15.408 731136631230215949 731118086400159774 12533 +1 C34H46O7 [M + Na]+ C34H46NaO7+ Terpenoids 0.460 Coumarins 0.105 Eremophilane sesquiterpenoids 0.104 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.617 Alkyl aryl ethers 0.590 Alkyl aryl ethers 0.590 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alkyl aryl ethers; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 589.314 924 15.408 731136635894282009 731118086479851558 12535 +1 C29H52N6O8 [M + H]+ C29H53N6O8+ Amino acids and Peptides 0.996 Oligopeptides 0.899 Tripeptides 0.674 Organic acids and derivatives 0.991 Carboxylic acids and derivatives 0.975 Amino acids, peptides, and analogues 0.936 Peptides 0.924 Oligopeptides 0.771 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; N-acyl-alpha amino acids; Amines; Primary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Oligopeptides; Chemical entities 613.393 924 15.408 731136642705831739 731118086525988906 12536 +1 C34H49NO7 [M + H]+ C34H50NO7+ Polyketides 0.299 Linear polyketides 0.793 Open-chain polyketides 0.562 Lipids and lipid-like molecules 0.578 Lipids and lipid-like molecules 0.578 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Dialkyl ethers; Secondary alcohols; Carbonyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 584.359 924 15.408 731136748863666777 731118086437908514 12534 +1 C25H32O8 [M + K]+ C25H32KO8+ Polyketides 0.601 Lignans 0.314 Dibenzocyclooctadienes lignans 0.137 Benzenoids 0.971 Phenol ethers 0.769 Anisoles 0.722 Anisoles 0.722 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 499.174 925 15.409 731136676457396362 731118086563737646 12537 +1 C25H37NO3 [M + H]+ C25H38NO3+ Alkaloids 0.992 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 400.285 925 15.410 731136672959346786 731118086614069298 12538 +2 C44H64O2 [M + K]+ C44H64KO2+ Terpenoids 0.918 Carotenoids (C40) 0.685 Chalcones 0.062 Benzenoids 0.982 Benzene and substituted derivatives 0.824 Phenylpropanes 0.609 Phenylpropanes 0.609 Organic compounds; Organooxygen compounds; Benzene and substituted derivatives; Benzenoids; Phenylpropanes; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 663.454 925 15.411 731136650117166968 731118086689566774 12539 +1 C24H33NO3 [M + H]+ C24H34NO3+ Alkaloids 0.738 Lysine alkaloids 0.850 Piperidine alkaloids 0.968 Lipids and lipid-like molecules 0.701 Fatty Acyls 0.706 Fatty amides 0.670 N-acyl amines 0.657 N-acyl amines 0.657 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 384.254 925 15.414 731136646472316765 731118086744092730 12541 +1 C21H44O5 [M + H]+ C21H45O5+ Fatty acids 0.973 Fatty acyls 0.677 Fatty alcohols 0.538 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.996 Dialkyl ethers 0.994 Polyethylene glycols 0.964 Organic compounds; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Dialkyl ethers; Polyethylene glycols; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 377.327 925 15.415 731136677577275541 731118086781841470 12542 +1 C18H33NO [M + H]+ C18H34NO+ Fatty acids 1.000 Fatty amides 0.999 Primary amides 0.836 Lipids and lipid-like molecules 0.865 Fatty Acyls 0.875 Fatty amides 0.857 N-acyl amines 0.804 N-acyl amines 0.804 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 280.264 925 15.415 731136681255680195 731118086832173122 12543 +1 C25H37NO3 [M + Na]+ C25H37NNaO3+ Alkaloids 0.904 Pseudoalkaloids (transamidation) 0.872 Open-chain polyketides 0.180 Benzenoids 0.557 Benzenoids 0.557 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organonitrogen compounds; Organooxygen compounds; Secondary alcohols; Benzenoids; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 422.267 925 15.416 731136650905696141 731118086911864906 12545 +1 C14H34N4 [M + Na]+ C14H34N4Na+ Alkaloids 0.630 Fatty acyls 0.462 Tricyclic guanidine alkaloids 0.098 Organoheterocyclic compounds 0.439 Azacyclic compounds 0.668 Azacyclic compounds 0.668 Organic compounds; Organonitrogen compounds; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic nitrogen compounds; Chemical entities 281.267 925 15.416 731136681519921356 731118086874116166 12544 +1 C21H44O5 [M + H3N + H]+ C21H48NO5+ Fatty acids 0.967 Fatty acyls 0.726 Fatty alcohols 0.624 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.996 Dialkyl ethers 0.995 Polyethylene glycols 0.980 Organic compounds; Alcohols and polyols; Ethers; Primary alcohols; Organooxygen compounds; Dialkyl ethers; Polyethylene glycols; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 394.353 925 15.416 731136647818688360 731118086953807950 12546 +1 C25H32O8 [M + Na]+ C25H32NaO8+ Polyketides 0.866 Aromatic polyketides 0.284 Depsides and depsidones 0.273 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.844 Alkyl aryl ethers 0.598 Alkyl aryl ethers 0.598 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 483.199 925 15.418 731136650867947394 731118086991556690 12547 +1 C42H80N4O5 [M + K]+ C42H80KN4O5+ Fatty acids 0.986 Spingolipids 0.594 Sphingoid bases 0.065 Lipids and lipid-like molecules 0.916 Fatty Acyls 0.881 Fatty amides 0.835 N-acyl amines 0.804 N-acyl amines 0.804 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Quaternary ammonium salts; Carboxylic acid derivatives; N-acyl amines; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 759.574 925 15.420 731136651702613905 731118087079637082 12549 +1 C43H70N2O4 [M + H]+ C43H71N2O4+ Alkaloids 0.406 Lysine alkaloids 0.129 Piperidine alkaloids 0.390 Lipids and lipid-like molecules 0.689 Fatty Acyls 0.547 Fatty amides 0.646 N-acyl amines 0.599 N-acyl amines 0.599 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 679.541 925 15.420 731136652126238620 731118087029305430 12548 +1 C20H33NO [M + H]+ C20H34NO+ Fatty acids 0.989 Fatty amides 0.980 N-acyl amines 0.940 Lipids and lipid-like molecules 0.844 Fatty Acyls 0.819 Fatty amides 0.830 N-acyl amines 0.836 N-acyl amines 0.836 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 304.264 925 15.422 731136652889601959 731118087167717474 12551 +1 C24H35NO3 [M + H]+ C24H36NO3+ Alkaloids 0.566 Lysine alkaloids 0.571 Piperidine alkaloids 0.718 Lipids and lipid-like molecules 0.599 Fatty Acyls 0.612 Fatty amides 0.585 N-acyl amines 0.644 N-acyl amines 0.644 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 386.269 926 15.425 731136665107609625 731118087205466214 12552 +1 C24H38N2O3 [M + H]+ C24H39N2O3+ Alkaloids 0.938 Lysine alkaloids 0.948 Piperidine alkaloids 0.978 Organoheterocyclic compounds 1.000 Benzodioxoles 0.974 Benzodioxoles 0.974 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 403.294 926 15.429 731136669633263664 731118087247409258 12553 +1 C19H19NO3 [M + H]+ C19H20NO3+ Alkaloids 0.644 Lysine alkaloids 0.448 Piperidine alkaloids 0.825 Organoheterocyclic compounds 0.998 Piperidines 0.978 N-acylpiperidines 0.805 N-acylpiperidines 0.805 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 310.144 926 15.430 731136655846586294 731118087285157998 12554 +1 C23H39NO2 [M + H]+ C23H40NO2+ Fatty acids 0.874 Linear polyketides 0.488 Open-chain polyketides 0.381 Lipids and lipid-like molecules 0.812 Fatty Acyls 0.714 Fatty amides 0.746 N-acyl amines 0.772 N-acyl amines 0.772 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 362.306 926 15.431 731136661211101132 731118087322906738 12555 +1 C25H37NO4 [M + H]+ C25H38NO4+ Alkaloids 0.428 Fatty amides 0.430 N-acyl amines 0.080 Lipids and lipid-like molecules 0.455 Fatty Acyls 0.491 Fatty amides 0.520 N-acyl amines 0.606 N-acyl amines 0.606 Organic compounds; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Benzenediols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 416.280 926 15.431 731136662721050592 731118087436152954 12558 +1 C27H43N3O3 [M + H]+ C27H44N3O3+ Alkaloids 0.731 Pseudoalkaloids (transamidation) 0.512 Steroidal alkaloids 0.394 Lipids and lipid-like molecules 0.711 Steroids and steroid derivatives 0.648 Steroids and steroid derivatives 0.648 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Oxazinanes; Alcohols and polyols; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Morpholines; Carboxylic acid amides; Carboxylic acid derivatives; Secondary alcohols; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 458.338 926 15.431 731136671902382167 731118087473901694 12559 +1 C22H38FNO4 [M + K]+ C22H38FKNO4+ Fatty acids 0.524 Pseudoalkaloids (transamidation) 0.079 Tropane alkaloids 0.014 Organohalogen compounds 0.984 Aryl halides 0.803 Aryl fluorides 0.860 Aryl fluorides 0.860 Organic compounds; Alcohols and polyols; Ethers; Organohalogen compounds; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Aryl fluorides; Dialkyl ethers; Organofluorides; Amines; Aryl halides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 438.241 926 15.432 731136664541378567 731118087553593478 12561 +1 C25H38N2O3 [M + H]+ C25H39N2O3+ Alkaloids 0.391 Lysine alkaloids 0.110 Piperidine alkaloids 0.106 Organic acids and derivatives 0.983 Carboxylic acids and derivatives 0.963 Amino acids, peptides, and analogues 0.610 Amino acids and derivatives 0.608 Amino acids and derivatives 0.608 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 415.294 926 15.433 731136676360927361 731118087591342218 12562 +1 C29H48N2O3 [M + H]+ C29H49N2O3+ Alkaloids 0.306 Flavonoids 0.030 Chalcones 0.015 Organic acids and derivatives 0.691 Carboxylic acids and derivatives 0.646 Amino acids, peptides, and analogues 0.502 Amino acids and derivatives 0.501 Amino acids and derivatives 0.501 Organic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 473.374 926 15.433 731136685970077922 731118087629090958 12563 +1 C23H39NO [M + H]+ C23H40NO+ Fatty acids 1.000 Fatty amides 1.000 N-acyl amines 0.994 Lipids and lipid-like molecules 0.978 Fatty Acyls 0.971 Fatty amides 0.968 N-acyl amines 0.955 N-acyl amines 0.955 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 346.311 926 15.434 731136678160283806 731118087666839698 12564 +1 C35H34N4O6 [M + H]+ C35H35N4O6+ Alkaloids 0.847 Tryptophan alkaloids 0.547 Pyrroloquinoline alkaloids 0.138 Organoheterocyclic compounds 0.989 Tetrapyrroles and derivatives 0.994 Tetrapyrroles and derivatives 0.994 Organic compounds; Organoheterocyclic compounds; Pyrroles; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Tetrapyrroles and derivatives; Carbonyl compounds; Substituted pyrroles; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 607.256 926 15.434 731136787702922072 731118087704588438 12565 +2 C42H72O10 [M + H]+ C42H73O10+ Polyketides 0.525 Glycerolipids 0.409 Open-chain polyketides 0.219 Lipids and lipid-like molecules 0.907 Glycerolipids 0.564 Glycerolipids 0.564 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Glycerolipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 737.524 926 15.436 731136664574933006 731118087750725786 12566 +1 C36H42O12 [M + Na]+ C36H42NaO12+ Polyketides 0.634 Triterpenoids 0.489 Limonoids 0.508 Lipids and lipid-like molecules 0.533 Prenol lipids 0.399 Triterpenoids 0.278 Limonoids 0.605 Limonoids 0.605 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Limonoids; Benzenoids; Methyl esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 689.259 926 15.437 731136673873705076 731118087788474526 12567 +1 C36H42O12 [M + H]+ C36H43O12+ Polyketides 0.665 Triterpenoids 0.575 Limonoids 0.611 Lipids and lipid-like molecules 0.629 Prenol lipids 0.412 Triterpenoids 0.289 Limonoids 0.519 Limonoids 0.519 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Naphthalenes; Lactones; Furans; Pyrans; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Delta valerolactones; Naphthopyrans; Carbonyl compounds; Oxanes; Limonoids; Benzenoids; Methyl esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 667.277 926 15.437 731136700570450197 731118087834611874 12568 +1 C29H50N2O2 [M + H]+ C29H51N2O2+ Alkaloids 0.376 Lysine alkaloids 0.329 Piperidine alkaloids 0.318 Lipids and lipid-like molecules 0.783 Lipids and lipid-like molecules 0.783 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 459.395 926 15.438 731136751275391597 731118087872360614 12569 +2 C34H47NO10 [M + K]+ C34H47KNO10+ Alkaloids 0.724 Pseudoalkaloids (transamidation) 0.883 Isoindole alkaloids 0.352 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.990 Amino acids, peptides, and analogues 0.498 Amino acids and derivatives 0.502 Amino acids and derivatives 0.502 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Alcohols and polyols; Lactams; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 668.280 926 15.438 731136757063531148 731118087914303658 12570 +1 C35H50N2O5 [M + H]+ C35H51N2O5+ Amino acids and Peptides 0.558 Pseudoalkaloids (transamidation) 0.108 Cytochalasan alkaloids 0.022 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.588 Alkyl aryl ethers 0.568 Alkyl aryl ethers 0.568 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 579.380 926 15.440 731136762033781425 731118087989801138 12572 +1 C32H46N2O2 [M + Na]+ C32H46N2NaO2+ Alkaloids 0.404 Pseudoalkaloids (transamidation) 0.408 Open-chain polyketides 0.366 Lipids and lipid-like molecules 0.836 Steroids and steroid derivatives 0.752 Steroids and steroid derivatives 0.752 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 513.346 927 15.443 731136757583624854 731118088027549878 12573 +1 C32H46N2O2 [M + H]+ C32H47N2O2+ Alkaloids 0.615 Linear polyketides 0.103 Open-chain polyketides 0.114 Benzenoids 0.951 Phenols 0.777 1-hydroxy-2-unsubstituted benzenoids 0.772 1-hydroxy-2-unsubstituted benzenoids 0.772 Organic compounds; Organoheterocyclic compounds; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 491.364 927 15.444 731136690546063615 731118088103047358 12575 +1 C28H34O6 [M + H3N + H]+ C28H38NO6+ Terpenoids 0.994 Diterpenoids 0.714 Ingenane diterpenoids 0.081 Lipids and lipid-like molecules 0.907 Prenol lipids 0.867 Diterpenoids 0.537 Diterpenoids 0.537 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Benzoic acids and derivatives; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Cyclic alcohols and derivatives; Benzoic acid esters; Diterpenoids; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 484.270 927 15.444 731136689333909740 731118088140796098 12576 +2 C30H32O6 [M + H]+ C30H33O6+ Terpenoids 0.942 Sesquiterpenoids 0.505 Lathyrane diterpenoids 0.031 Benzenoids 0.992 Benzene and substituted derivatives 0.988 Benzoic acids and derivatives 0.972 Benzoic acid esters 0.969 Benzoic acid esters 0.969 Organic compounds; Lipids and lipid-like molecules; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Benzoic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 489.225 927 15.445 731136698154531082 731118088182739142 12577 +1 C34H53N3O2 [M + H]+ C34H54N3O2+ Alkaloids 0.740 Ornithine alkaloids 0.549 Polyamines 0.632 Organic acids and derivatives 0.954 Carboxylic acids and derivatives 0.935 Amino acids, peptides, and analogues 0.796 Amino acids and derivatives 0.791 Amino acids and derivatives 0.791 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Dialkylamines; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Secondary amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 536.422 927 15.447 731136703070255392 731118088262430926 12579 +1 C28H37NO2 [M + H]+ C28H38NO2+ Terpenoids 0.309 Linear polyketides 0.357 Open-chain polyketides 0.377 Benzenoids 0.926 Phenols 0.742 1-hydroxy-2-unsubstituted benzenoids 0.709 1-hydroxy-2-unsubstituted benzenoids 0.709 Organic compounds; Lipids and lipid-like molecules; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 420.290 927 15.447 731136707126147392 731118088224682186 12578 +1 C30H41NO6 [M + H]+ C30H42NO6+ Terpenoids 0.531 Diterpenoids 0.274 Tetracyclic diterpenoids 0.085 Benzenoids 0.957 Benzene and substituted derivatives 0.934 Benzoic acids and derivatives 0.862 Benzoic acid esters 0.554 Benzoic acid esters 0.554 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Cyclic alcohols and derivatives; Benzoic acid esters; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 512.301 927 15.448 731136759794023066 731118088304373970 12580 +1 C30H50N2O2 [M + H]+ C30H51N2O2+ Alkaloids 0.950 Lysine alkaloids 0.691 Piperidine alkaloids 0.747 Lipids and lipid-like molecules 0.636 Steroids and steroid derivatives 0.503 Steroids and steroid derivatives 0.503 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Piperidines; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 471.395 927 15.450 731136777703701267 731118088346317014 12581 +1 C28H39NO3 [M + H]+ C28H40NO3+ Fatty acids 0.236 Fatty amides 0.382 Piperidine alkaloids 0.172 Lipids and lipid-like molecules 0.879 Fatty Acyls 0.878 Fatty amides 0.848 N-acyl amines 0.817 N-acyl amines 0.817 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 438.301 927 15.454 731136761383664293 731118088400842970 12582 +1 C37H40N4O8 [M + H]+ C37H41N4O8+ Alkaloids 0.913 Tryptophan alkaloids 0.420 Pyrroloquinoline alkaloids 0.038 Organoheterocyclic compounds 0.997 Tetrapyrroles and derivatives 0.996 Tetrapyrroles and derivatives 0.996 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Pyrroles; Pyrrolines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Tetrapyrroles and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Substituted pyrroles; Methyl esters; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 669.292 927 15.455 731136825606847703 731118088442786014 12583 +1 C39H74NO8P [M + H]+ C39H75NO8P+ Fatty acids 0.999 Glycerophospholipids 0.999 Glycerophosphoethanolamines 0.995 Lipids and lipid-like molecules 0.986 Glycerophospholipids 0.999 Glycerophosphoethanolamines 0.991 Phosphatidylethanolamines 0.956 Phosphatidylethanolamines 0.956 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Amino acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Monoalkylamines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphoethanolamines; Phosphatidylethanolamines; Carbonyl compounds; Glycerophosphoethanolamines; Amines; Primary amines; Alkyl phosphates; Dialkyl phosphates; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 716.523 927 15.455 731136721588107706 731118088501506274 12584 +1 C42H78NO8P [M + H]+ C42H79NO8P+ Fatty acids 0.999 Glycerophospholipids 1.000 Glycerophosphocholines 0.998 Lipids and lipid-like molecules 0.991 Glycerophospholipids 0.999 Glycerophosphocholines 0.997 Phosphatidylcholines 0.994 Phosphatidylcholines 0.994 Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphocholines; Phosphatidylcholines; Carbonyl compounds; Glycerophosphocholines; Amines; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 756.554 927 15.455 731136762558069436 731118088547643622 12585 +1 C21H33NO [M + H]+ C21H34NO+ Fatty acids 0.574 Lysine alkaloids 0.564 Piperidine alkaloids 0.690 Organoheterocyclic compounds 0.933 Piperidines 0.910 N-acylpiperidines 0.911 N-acylpiperidines 0.911 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 316.264 927 15.456 731136705054161208 731118088589586666 12586 +1 C41H73N7O5 [M + H]+ C41H74N7O5+ Amino acids and Peptides 0.820 Oligopeptides 0.368 Cyclic peptides 0.101 Organic acids and derivatives 0.988 Carboxylic acids and derivatives 0.969 Amino acids, peptides, and analogues 0.927 Amino acids and derivatives 0.919 Alpha amino acid amides 0.564 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Primary carboxylic acid amides; Secondary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; Benzenoids; Amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 744.574 927 15.457 731136771533880020 731118088711221494 12589 +3 C19H34FN7O2 [M + K]+ C19H34FKN7O2+ Alkaloids 0.800 Ornithine alkaloids 0.255 Tropane alkaloids 0.354 Organic acids and derivatives 0.940 Carboxylic acids and derivatives 0.833 Amino acids, peptides, and analogues 0.658 Amino acids and derivatives 0.656 Amino acids and derivatives 0.656 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Azoles; Carboxylic acid amides; Alkyl fluorides; Carboxylic acid derivatives; Organofluorides; Carbonyl compounds; Amines; Tertiary amines; Alkyl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 450.241 927 15.457 731136826504428771 731118088627335406 12587 +1 C42H80NO8P [M + H]+ C42H81NO8P+ Fatty acids 0.999 Glycerophospholipids 1.000 Glycerophosphocholines 0.998 Lipids and lipid-like molecules 0.989 Glycerophospholipids 0.999 Glycerophosphocholines 0.996 Phosphatidylcholines 0.991 Phosphatidylcholines 0.991 Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphocholines; Phosphatidylcholines; Carbonyl compounds; Glycerophosphocholines; Amines; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 758.570 927 15.457 731136827016133879 731118088669278450 12588 +1 C47H72N2O4 [M + H]+ C47H73N2O4+ Alkaloids 0.447 Pseudoalkaloids (transamidation) 0.183 Steroidal alkaloids 0.357 Lipids and lipid-like molecules 0.843 Steroids and steroid derivatives 0.675 Steroids and steroid derivatives 0.675 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary alcohols; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 729.557 927 15.457 731136727040702930 731118088786718974 12591 +1 C35H48O8 [M + K]+ C35H48KO8+ Terpenoids 0.748 Triterpenoids 0.336 Open-chain polyketides 0.022 Lipids and lipid-like molecules 0.806 Prenol lipids 0.699 Prenol lipids 0.699 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 635.299 928 15.459 731136708531239244 731118088824467714 12592 +1 C48H72N2O4 [M + Na]+ C48H72N2NaO4+ Fatty acids 0.880 Fatty amides 0.269 Steroidal alkaloids 0.133 Lipids and lipid-like molecules 0.895 Steroids and steroid derivatives 0.587 Steroids and steroid derivatives 0.587 Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 763.539 928 15.460 731136708745148759 731118088862216454 12593 +1 C48H72N2O4 [M + H]+ C48H73N2O4+ Alkaloids 0.238 Fatty amides 0.133 N-acyl amines 0.133 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.829 Alkyl aryl ethers 0.566 Alkyl aryl ethers 0.566 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 741.557 928 15.460 731136730345814525 731118088941908234 12594 +1 C42H76N2O2 [M + Na]+ C42H76N2NaO2+ Fatty acids 0.987 Fatty amides 0.942 N-acyl amines 0.830 Lipids and lipid-like molecules 0.899 Fatty Acyls 0.759 Fatty amides 0.815 N-acyl amines 0.844 N-acyl amines 0.844 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 663.583 928 15.462 731136733424433690 731118089025794322 12597 +1 C35H56N2O6 [M + H]+ C35H57N2O6+ Polyketides 0.775 Linear polyketides 0.643 Open-chain polyketides 0.651 Organic acids and derivatives 0.970 Carboxylic acids and derivatives 0.942 Amino acids, peptides, and analogues 0.644 Amino acids and derivatives 0.632 Amino acids and derivatives 0.632 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alcohols and polyols; Macrolides and analogues; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 601.422 928 15.463 731136730018658802 731118089071931670 12598 +1 C37H53NO8 [M + H]+ C37H54NO8+ Polyketides 0.781 Macrolides 0.962 Polyene macrolides 0.630 Organic acids and derivatives 0.955 Carboxylic acids and derivatives 0.863 Carboxylic acid derivatives 0.814 Carboxylic acid esters 0.728 Carboxylic acid esters 0.728 Organic compounds; Organoheterocyclic compounds; Lactones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 640.385 928 15.463 731136839548714362 731118089113874714 12599 +1 C27H35NO3 [M + H]+ C27H36NO3+ Alkaloids 0.990 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 422.270 928 15.463 731136727682431454 731118089193566498 12601 +1 C24H49NO6 [M + H]+ C24H50NO6+ Alkaloids 0.879 Lysine alkaloids 0.957 Piperidine alkaloids 0.969 Organoheterocyclic compounds 0.985 Benzodioxoles 0.929 Benzodioxoles 0.929 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 448.364 928 15.464 731136775296170739 731118089243898150 12602 +1 C30H41NO4 [M + H]+ C30H42NO4+ Amino acids and Peptides 0.928 Cyclic polyketides 0.816 3-Decalinoyltetramic acids 0.765 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.416 Alkyl aryl ethers 0.530 Alkyl aryl ethers 0.530 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alkyl aryl ethers; Enols; Lactams; Pyrrolidines; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Pyrrolidones; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Pyrrolidine-2-ones; Pyrrolidine-3-ones; Cyclic ketones; Vinylogous acids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 480.311 928 15.464 731136733583817252 731118089390698798 12604 +1 C38H53N3O3 [M + H]+ C38H54N3O3+ Alkaloids 0.586 Tryptophan alkaloids 0.190 Steroidal alkaloids 0.187 Organic nitrogen compounds 0.999 Organonitrogen compounds 0.999 Amines 0.883 Aralkylamines 0.573 Aralkylamines 0.573 Organic compounds; Organoheterocyclic compounds; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 600.417 928 15.464 731136766618155710 731118089491362098 12605 +1 C35H48O8 [M + Na]+ C35H48NaO8+ Polyketides 0.464 Sesquiterpenoids 0.174 Dibenzylbutane lignans 0.127 Benzenoids 0.586 Benzenoids 0.586 Organic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 619.325 928 15.465 731136778299292446 731118089617191226 12607 +1 C26H37NO3 [M + Na]+ C26H37NNaO3+ Alkaloids 0.356 Lysine alkaloids 0.266 Piperidine alkaloids 0.534 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.979 Alkyl aryl ethers 0.770 Alkyl aryl ethers 0.770 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 434.267 928 15.466 731136743096498754 731118089659134270 12608 +1 C22H37NO [M + H]+ C22H38NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.999 Lipids and lipid-like molecules 0.975 Fatty Acyls 0.974 Fatty amides 0.966 N-acyl amines 0.974 N-acyl amines 0.974 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 332.295 928 15.466 731136744182823496 731118089738826050 12609 +1 C35H51NO8 [M + H]+ C35H52NO8+ Polyketides 0.922 Linear polyketides 0.916 Open-chain polyketides 0.922 Lipids and lipid-like molecules 0.506 Lipids and lipid-like molecules 0.506 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Dialkyl ethers; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 614.370 928 15.466 731136842975460758 731118089839489354 12611 +1 C37H55NO8 [M + H]+ C37H56NO8+ Polyketides 0.944 Macrolides 0.928 Open-chain polyketides 0.814 Organic acids and derivatives 0.982 Carboxylic acids and derivatives 0.935 Carboxylic acid derivatives 0.859 Carboxylic acid esters 0.742 Carboxylic acid esters 0.742 Organic compounds; Organoheterocyclic compounds; Lactones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Dialkyl ethers; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 642.401 928 15.466 731136866908159685 731118089881432398 12612 +1 C34H48O7 [M + H]+ C34H49O7+ Terpenoids 0.960 Carotenoids (C40) 0.542 Carotenoids (C40, β-β) 0.116 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbonyl compounds 0.906 Ketones 0.770 Cyclohexenones 0.644 Organic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Secondary alcohols; Carbonyl compounds; Cyclic ketones; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 569.348 928 15.467 731136774457309928 731118089961124182 12614 +1 C46H70N2O4 [M + H]+ C46H71N2O4+ Fatty acids 0.253 Fatty amides 0.245 N-acyl amines 0.190 Lipids and lipid-like molecules 0.729 Fatty Acyls 0.589 Fatty amides 0.646 N-acyl amines 0.634 N-acyl amines 0.634 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Amines; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 715.542 928 15.467 731136782241938229 731118090095341922 12617 +1 C39H48N6O4 [M + H]+ C39H49N6O4+ Alkaloids 0.849 Pseudoalkaloids (transamidation) 0.477 Purine alkaloids 0.077 Organic acids and derivatives 0.852 Carboxylic acids and derivatives 0.735 Amino acids, peptides, and analogues 0.606 Amino acids and derivatives 0.602 Amino acids and derivatives 0.602 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Azoles; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Diazinanes; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 665.380 928 15.467 731136831596313891 731118090040815966 12616 +1 C34H44O7 [M + H]+ C34H45O7+ Terpenoids 0.871 Steroids 0.316 Bufadienolides 0.270 Lipids and lipid-like molecules 0.872 Steroids and steroid derivatives 0.657 Steroids and steroid derivatives 0.657 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Alcohols and polyols; Ethers; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 565.317 928 15.467 731136871400259347 731118089923375442 12613 +1 C35H48O8 [M + H]+ C35H49O8+ Terpenoids 0.852 Carotenoids (C40) 0.352 Open-chain polyketides 0.035 Lipids and lipid-like molecules 0.837 Prenol lipids 0.774 Prenol lipids 0.774 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Monocarboxylic acids and derivatives; Dialkyl ethers; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 597.343 928 15.467 731137214917954030 731118090003067226 12615 +1 C26H37NO3 [M + H]+ C26H38NO3+ Alkaloids 0.591 Lysine alkaloids 0.763 Piperidine alkaloids 0.922 Lipids and lipid-like molecules 0.672 Fatty Acyls 0.704 Fatty amides 0.571 N-acyl amines 0.597 N-acyl amines 0.597 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 412.285 928 15.468 731136736641464880 731118090196005226 12619 +1 C40H54O3 [M + H]+ C40H55O3+ Terpenoids 1.000 Carotenoids (C40) 0.995 Carotenoids (C40, β-β) 0.576 Lipids and lipid-like molecules 0.989 Prenol lipids 0.996 Tetraterpenoids 0.912 Carotenoids 0.888 Xanthophylls 0.899 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Carbonyl compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 583.415 928 15.469 731136791842700177 731118090258919790 12620 +1 C24H39NO2 [M + H]+ C24H40NO2+ Fatty acids 0.999 Fatty amides 0.992 N-acyl ethanolamines (endocannabinoids) 0.341 Lipids and lipid-like molecules 0.919 Fatty Acyls 0.931 Fatty amides 0.920 N-acyl amines 0.714 N-acyl amines 0.714 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 374.306 928 15.470 731136834322611549 731118090296668530 12621 +1 C40H54O4 [M + H]+ C40H55O4+ Terpenoids 1.000 Carotenoids (C40) 0.998 Carotenoids (C40, β-β) 0.612 Lipids and lipid-like molecules 0.991 Prenol lipids 0.998 Tetraterpenoids 0.924 Carotenoids 0.900 Xanthophylls 0.909 Organic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 599.410 928 15.470 731136808930294857 731118090347000182 12622 +1 C21H34N6O4 [M + H]+ C21H35N6O4+ Amino acids and Peptides 0.835 Oligopeptides 0.233 Tripeptides 0.201 Organic acids and derivatives 0.842 Carboxylic acids and derivatives 0.710 Amino acids, peptides, and analogues 0.604 Amino acids and derivatives 0.586 Amino acids and derivatives 0.586 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Guanidines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Amines; Primary amines; Carboximidamides; Organic 1,3-dipolar compounds; Propargyl-type 1,3-dipolar organic compounds; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 435.272 928 15.471 731136744921021005 731118090384748922 12623 +1 C42H68N2O2 [M + H]+ C42H69N2O2+ Fatty acids 0.941 Fatty amides 0.905 N-acyl amines 0.880 Lipids and lipid-like molecules 0.920 Fatty Acyls 0.838 Fatty amides 0.906 N-acyl amines 0.763 N-acyl amines 0.763 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Tertiary amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 633.536 928 15.472 731136751573187188 731118090422497662 12624 +1 C30H41NO4 [M + Na]+ C30H41NNaO4+ Alkaloids 0.187 Meroterpenoids 0.066 Isoquinoline alkaloids 0.019 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.559 Alkyl aryl ethers 0.534 Alkyl aryl ethers 0.534 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Cyclic ketones; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 502.293 928 15.474 731136785136008013 731118090497995138 12625 +2 C25H38O5 [M + H]+ C25H39O5+ Terpenoids 0.968 Steroids 0.809 Cholane steroids 0.199 Lipids and lipid-like molecules 0.958 Steroids and steroid derivatives 0.902 Hydroxysteroids 0.551 Hydroxysteroids 0.551 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Cyclic alcohols and derivatives; Hydroxysteroids; Secondary alcohols; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 419.279 928 15.474 731136811560123511 731118090573492614 12627 +1 C37H54N2O5 [M + H]+ C37H55N2O5+ Amino acids and Peptides 0.550 Linear polyketides 0.451 Open-chain polyketides 0.169 Organic acids and derivatives 0.992 Carboxylic acids and derivatives 0.983 Amino acids, peptides, and analogues 0.613 Amino acids and derivatives 0.604 Amino acids and derivatives 0.604 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 607.411 929 15.476 731136876085296957 731118090653184398 12630 +1 C30H45FO [M + H]+ C30H46FO+ Terpenoids 0.874 Steroids 0.696 Vitamin D3 and derivatives 0.107 Lipids and lipid-like molecules 0.940 Steroids and steroid derivatives 0.799 Steroids and steroid derivatives 0.799 Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Organohalogen compounds; Organooxygen compounds; Organofluorides; Alkyl halides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 441.352 929 15.477 731136756837038727 731118090690933138 12631 +1 C29H44N2O3 [M + H]+ C29H45N2O3+ Alkaloids 0.971 Lysine alkaloids 0.993 Piperidine alkaloids 0.999 Organoheterocyclic compounds 1.000 Benzodioxoles 0.994 Benzodioxoles 0.994 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 469.343 929 15.478 731136830702927116 731118090770624918 12632 +2 C11H13F3N2O3 [M + H]+ C11H14F3N2O3+ Alkaloids 0.604 Nicotinic acid alkaloids 0.026 Pyridine alkaloids 0.026 Benzenoids 0.884 Phenol ethers 0.828 Phenol ethers 0.828 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Alkyl fluorides; Carboxylic acid derivatives; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Alkyl halides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 279.094 929 15.478 731136879826616167 731118090816762266 12634 +1 C32H55NO3 [M + H]+ C32H56NO3+ Fatty acids 0.925 Steroids 0.474 N-acyl amines 0.180 Lipids and lipid-like molecules 0.959 Steroids and steroid derivatives 0.683 Hydroxysteroids 0.511 3-hydroxysteroids 0.548 3-hydroxysteroids 0.548 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Hydroxysteroids; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; 3-hydroxysteroids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 502.426 929 15.478 731136888861147066 731118090858705310 12635 +2 C23H41NO2S [M + H]+ C23H42NO2S+ Fatty acids 0.997 Fatty amides 0.870 N-acyl amines 0.193 Lipids and lipid-like molecules 0.787 Fatty Acyls 0.795 Fatty amides 0.590 Fatty amides 0.590 Organic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Sulfoxides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Sulfinyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 396.294 929 15.479 731136935690551690 731118090904842658 12636 +1 C20H33NO [M + H]+ C20H34NO+ Fatty acids 0.993 Fatty amides 0.988 N-acyl amines 0.948 Lipids and lipid-like molecules 0.841 Fatty Acyls 0.816 Fatty amides 0.824 N-acyl amines 0.819 N-acyl amines 0.819 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 304.264 929 15.480 731136831701171501 731118090950980006 12637 +1 C42H82NO8P [M + Na]+ C42H82NNaO8P+ Fatty acids 1.000 Glycerophospholipids 1.000 Glycerophosphocholines 0.999 Lipids and lipid-like molecules 0.991 Glycerophospholipids 0.999 Glycerophosphocholines 0.998 Phosphatidylcholines 0.995 Phosphatidylcholines 0.995 Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphocholines; Phosphatidylcholines; Carbonyl compounds; Glycerophosphocholines; Amines; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 782.570 929 15.480 731136832821050683 731118091034866094 12639 +1 C21H35F2N5 [M + Na]+ C21H35F2N5Na+ Alkaloids 0.978 Pseudoalkaloids (transamidation) 0.338 Purine alkaloids 0.120 Organoheterocyclic compounds 0.998 Diazines 0.757 Pyrimidines and pyrimidine derivatives 0.748 Aminopyrimidines and derivatives 0.746 Aminopyrimidines and derivatives 0.746 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Organohalogen compounds; Organonitrogen compounds; Alkyl fluorides; Aminopyrimidines and derivatives; Diazines; Organofluorides; Amines; Tertiary amines; Alkyl halides; Imidolactams; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic nitrogen compounds; Chemical entities 418.276 929 15.481 731136776747399946 731118091076809138 12640 +1 C30H54N2O2 [M + H]+ C30H55N2O2+ Fatty acids 0.925 Fatty amides 0.768 N-acyl amines 0.363 Lipids and lipid-like molecules 0.913 Fatty Acyls 0.690 Fatty amides 0.736 N-acyl amines 0.766 N-acyl amines 0.766 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 475.426 929 15.483 731136828542860548 731118091190055354 12642 +1 C41H74NO8P [M + H]+ C41H75NO8P+ Fatty acids 0.999 Glycerophospholipids 1.000 Glycerophosphoethanolamines 0.993 Lipids and lipid-like molecules 0.988 Glycerophospholipids 0.999 Glycerophosphoethanolamines 0.991 Phosphatidylethanolamines 0.965 Phosphatidylethanolamines 0.965 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Amino acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Monoalkylamines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphoethanolamines; Phosphatidylethanolamines; Carbonyl compounds; Glycerophosphoethanolamines; Amines; Primary amines; Alkyl phosphates; Dialkyl phosphates; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 740.523 929 15.483 731136829453024522 731118091278135742 12643 +3 C29H42N2O4 [M + H]+ C29H43N2O4+ Amino acids and Peptides 0.873 Linear polyketides 0.066 Open-chain polyketides 0.012 Benzenoids 0.871 Benzenoids 0.871 Organic compounds; Organoheterocyclic compounds; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 483.320 929 15.484 731136784427170625 731118091328467394 12644 +1 C27H37NO3 [M + H]+ C27H38NO3+ Alkaloids 0.996 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 424.285 929 15.486 731136831885720882 731118091374604742 12645 +1 C35H52N2O5 [M + H]+ C35H53N2O5+ Amino acids and Peptides 0.248 Linear polyketides 0.345 Open-chain polyketides 0.160 Organic acids and derivatives 0.994 Carboxylic acids and derivatives 0.986 Amino acids, peptides, and analogues 0.519 Amino acids and derivatives 0.506 Amino acids and derivatives 0.506 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 581.395 929 15.487 731136789611330409 731118091454296522 12646 +1 C29H37NO3 [M + H]+ C29H38NO3+ Alkaloids 0.997 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 448.285 929 15.488 731136799002377184 731118091529793998 12648 +1 C21H39NO2 [M + H]+ C21H40NO2+ Fatty acids 0.999 Fatty amides 0.986 N-acyl ethanolamines (endocannabinoids) 0.918 Lipids and lipid-like molecules 0.883 Fatty Acyls 0.882 Fatty amides 0.812 N-acyl amines 0.830 N-acyl amines 0.830 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acylethanolamines; Secondary carboxylic acid amides; Carbonyl compounds; 1,2-aminoalcohols; Alkanolamines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 338.306 929 15.490 731136784796269386 731118091575931346 12649 +1 C39H74NO8P [M + Na]+ C39H74NNaO8P+ Fatty acids 1.000 Glycerophospholipids 1.000 Glycerophosphoethanolamines 0.990 Lipids and lipid-like molecules 0.986 Glycerophospholipids 0.999 Glycerophosphoethanolamines 0.986 Phosphatidylethanolamines 0.961 Phosphatidylethanolamines 0.961 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Amino acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Monoalkylamines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphoethanolamines; Phosphatidylethanolamines; Carbonyl compounds; Glycerophosphoethanolamines; Amines; Primary amines; Alkyl phosphates; Dialkyl phosphates; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 738.507 929 15.490 731136785840651094 731118091664011734 12650 +1 C20H37NO [M + H]+ C20H38NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.997 Lipids and lipid-like molecules 0.989 Fatty Acyls 0.989 Fatty amides 0.982 N-acyl amines 0.983 N-acyl amines 0.983 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 308.295 929 15.491 731136818908544158 731118091718537690 12651 +1 C32H46N2O2 [M + Na]+ C32H46N2NaO2+ Alkaloids 0.318 Steroids 0.123 Open-chain polyketides 0.199 Benzenoids 0.789 Benzene and substituted derivatives 0.532 Benzene and substituted derivatives 0.532 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 513.346 930 15.494 731136819151813792 731118091768869342 12652 +2 C30H48O3 [M + Na]+ C30H48NaO3+ Terpenoids 0.999 Triterpenoids 0.496 Lanostane, Tirucallane and Euphane triterpenoids 0.104 Lipids and lipid-like molecules 0.977 Prenol lipids 0.935 Triterpenoids 0.585 Triterpenoids 0.585 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Cyclic alcohols and derivatives; Triterpenoids; Secondary alcohols; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 479.350 930 15.494 731136819915177125 731118091806618082 12653 +1 C32H46N2O2 [M + H]+ C32H47N2O2+ Alkaloids 0.485 Ornithine alkaloids 0.109 Steroidal alkaloids 0.110 Benzenoids 0.917 Phenols 0.767 1-hydroxy-2-unsubstituted benzenoids 0.746 1-hydroxy-2-unsubstituted benzenoids 0.746 Organic compounds; Lipids and lipid-like molecules; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Aralkylamines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 491.364 930 15.498 731136796586458028 731118091861144038 12654 +1 C42H70N2O2 [M + H]+ C42H71N2O2+ Alkaloids 0.513 Pseudoalkaloids (transamidation) 0.214 Steroidal alkaloids 0.495 Lipids and lipid-like molecules 0.935 Steroids and steroid derivatives 0.778 Azasteroids and derivatives 0.562 Azasteroids and derivatives 0.562 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Azasteroids and derivatives; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 635.551 930 15.499 731136800667515893 731118091907281386 12655 +1 C22H35NO [M + Na]+ C22H35NNaO+ Fatty acids 0.950 Fatty amides 0.881 N-acyl ethanolamines (endocannabinoids) 0.340 Lipids and lipid-like molecules 0.601 Fatty Acyls 0.441 Fatty amides 0.521 Fatty amides 0.521 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 352.261 930 15.502 731136833139817805 731118092037304822 12658 +1 C45H72N2O4 [M + H]+ C45H73N2O4+ Alkaloids 0.295 Pseudoalkaloids (transamidation) 0.280 Piperidine alkaloids 0.151 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.588 Alkyl aryl ethers 0.516 Alkyl aryl ethers 0.516 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 705.557 930 15.504 731136798280956881 731118092079247866 12659 +1 C21H37NO [M + H]+ C21H38NO+ Fatty acids 1.000 Fatty amides 1.000 N-acyl amines 0.999 Lipids and lipid-like molecules 0.985 Fatty Acyls 0.984 Fatty amides 0.978 N-acyl amines 0.981 N-acyl amines 0.981 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 320.295 930 15.506 731136799228869613 731118092121190910 12660 +1 C19H35NO [M + H]+ C19H36NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.997 Lipids and lipid-like molecules 0.981 Fatty Acyls 0.982 Fatty amides 0.975 N-acyl amines 0.981 N-acyl amines 0.981 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 294.280 931 15.509 731136801128889343 731118093207515650 12661 +1 C40H70N2O2 [M + H]+ C40H71N2O2+ Fatty acids 0.760 Fatty amides 0.377 Steroidal alkaloids 0.141 Lipids and lipid-like molecules 0.935 Fatty Acyls 0.638 Fatty amides 0.701 N-acyl amines 0.617 N-acyl amines 0.617 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 611.552 931 15.515 731136788676000611 731118093249458694 12662 +1 C22H35NO [M + H]+ C22H36NO+ Fatty acids 0.997 Fatty amides 0.993 N-acyl amines 0.985 Lipids and lipid-like molecules 0.857 Fatty Acyls 0.808 Fatty amides 0.822 N-acyl amines 0.824 N-acyl amines 0.824 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 330.280 931 15.515 731136791138057094 731118093442396682 12663 +1 C19H33NO [M + H]+ C19H34NO+ Fatty acids 0.837 Fatty amides 0.689 N-acyl amines 0.713 Organoheterocyclic compounds 0.887 Piperidines 0.544 N-acylpiperidines 0.647 N-acylpiperidines 0.647 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 292.264 931 15.517 731136792362793885 731118093538865682 12665 +1 C35H50N2O5 [M + H]+ C35H51N2O5+ Amino acids and Peptides 0.531 Linear polyketides 0.125 Open-chain polyketides 0.047 Benzenoids 0.587 Benzenoids 0.587 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 579.380 931 15.519 731136796829727670 731118093580808726 12666 +1 C23H41NO2 [M + H]+ C23H42NO2+ Fatty acids 0.999 Fatty amides 0.987 N-acyl amines 0.651 Lipids and lipid-like molecules 0.934 Fatty Acyls 0.925 Fatty amides 0.911 N-acyl amines 0.904 N-acyl amines 0.904 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 364.321 931 15.522 731136797429513154 731118093668889118 12668 +1 C20H35NO [M + H]+ C20H36NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.997 Lipids and lipid-like molecules 0.968 Fatty Acyls 0.968 Fatty amides 0.963 N-acyl amines 0.973 N-acyl amines 0.973 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 306.280 931 15.523 731136797542759373 731118093723415074 12669 +1 C29H48O [M + H]+ C29H49O+ Terpenoids 0.999 Steroids 0.999 Cholestane steroids 0.917 Lipids and lipid-like molecules 0.998 Steroids and steroid derivatives 0.997 Cholestane steroids 0.715 Cholesterols and derivatives 0.639 Cholesterols and derivatives 0.639 Organic compounds; Lipids and lipid-like molecules; Ketones; Steroids and steroid derivatives; Organooxygen compounds; Oxosteroids; Cholesterols and derivatives; Carbonyl compounds; 3-oxo delta-4-steroids; Delta-4-steroids; 3-oxosteroids; Cyclic ketones; Cholestane steroids; Organic oxides; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 413.379 931 15.524 731136804241062943 731118093773746726 12670 +1 C18H35NO [M + H]+ C18H36NO+ Fatty acids 1.000 Fatty amides 1.000 Primary amides 1.000 Lipids and lipid-like molecules 0.926 Fatty Acyls 0.940 Fatty amides 0.911 Fatty amides 0.911 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Primary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 282.280 932 15.525 731136820288470187 731118093819884074 12671 +1 C21H35NO [M + H]+ C21H36NO+ Fatty acids 0.831 Fatty amides 0.788 N-acyl amines 0.907 Lipids and lipid-like molecules 0.627 Fatty Acyls 0.525 Fatty amides 0.453 N-acyl amines 0.594 N-acyl amines 0.594 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 318.280 932 15.526 731136798448729052 731118093874410030 12672 +1 C16H17NO3 [M + H]+ C16H18NO3+ Alkaloids 0.877 Lysine alkaloids 0.650 Piperidine alkaloids 0.713 Organoheterocyclic compounds 1.000 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 272.128 932 15.526 731136803356064786 731118093912158770 12673 +1 C42H82NO8P [M + H]+ C42H83NO8P+ Fatty acids 1.000 Glycerophospholipids 1.000 Glycerophosphocholines 0.999 Lipids and lipid-like molecules 0.991 Glycerophospholipids 1.000 Glycerophosphocholines 0.998 Phosphatidylcholines 0.993 Phosphatidylcholines 0.993 Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphocholines; Phosphatidylcholines; Carbonyl compounds; Glycerophosphocholines; Amines; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 760.582 932 15.527 731136799203703787 731118093958296118 12674 +1 C26H39NO3 [M + H]+ C26H40NO3+ Fatty acids 0.389 Lysine alkaloids 0.382 Piperidine alkaloids 0.613 Lipids and lipid-like molecules 0.755 Fatty Acyls 0.793 Fatty amides 0.778 N-acyl amines 0.805 N-acyl amines 0.805 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 414.301 932 15.529 731136811358796908 731118093996044858 12675 +1 C27H53N9O5 [M + H]+ C27H54N9O5+ Alkaloids 0.612 Pseudoalkaloids (transamidation) 0.293 Open-chain polyketides 0.133 Organic acids and derivatives 0.842 Carboxylic acids and derivatives 0.726 Amino acids, peptides, and analogues 0.515 Amino acids and derivatives 0.517 Amino acids and derivatives 0.517 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Azoles; Carboxylic acid derivatives; Carbonyl compounds; Amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 584.422 932 15.531 731136822138158253 731118094042182206 12676 +1 C11H13F3N2O3 [M + H]+ C11H14F3N2O3+ Alkaloids 0.360 Small peptides 0.038 Pyridine alkaloids 0.010 Benzenoids 0.897 Phenol ethers 0.790 Phenol ethers 0.790 Organic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Alkyl fluorides; Carboxylic acid derivatives; Carboxylic acid hydrazides; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Alkyl halides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 279.094 932 15.534 731136801913224193 731118094084125250 12677 +1 C23H35NO [M + H]+ C23H36NO+ Alkaloids 0.504 Lysine alkaloids 0.760 Piperidine alkaloids 0.766 Organoheterocyclic compounds 0.937 Piperidines 0.903 N-acylpiperidines 0.900 N-acylpiperidines 0.900 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 342.280 932 15.534 731136803288955916 731118094130262598 12678 +1 C46H65N3O3 [M + H]+ C46H66N3O3+ Terpenoids 0.596 Sesquiterpenoids 0.189 N-acyl amines 0.097 Benzenoids 0.931 Benzene and substituted derivatives 0.527 Benzene and substituted derivatives 0.527 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 708.512 932 15.535 731136826802224364 731118094172205642 12679 +1 C29H50N2O2 [M + H]+ C29H51N2O2+ Alkaloids 0.563 Lysine alkaloids 0.496 Piperidine alkaloids 0.538 Organic acids and derivatives 0.974 Carboxylic acids and derivatives 0.938 Amino acids, peptides, and analogues 0.510 Amino acids and derivatives 0.505 Amino acids and derivatives 0.505 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 459.395 932 15.535 731136812734528652 731118094214148686 12680 +1 C42H80N4O5 [M + K]+ C42H80KN4O5+ Fatty acids 0.999 Spingolipids 0.970 Phosphosphingolipids 0.119 Lipids and lipid-like molecules 0.949 Fatty Acyls 0.914 Fatty amides 0.902 N-acyl amines 0.848 N-acyl amines 0.848 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Quaternary ammonium salts; Cholines; Carboxylic acid derivatives; N-acyl amines; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Organic zwitterions; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 759.573 932 15.540 731136804287200293 731118094289646166 12682 +1 C24H30O7 [M + H]+ C24H31O7+ Shikimates and Phenylpropanoids 0.581 Lignans 0.271 Dibenzylbutane lignans 0.063 Benzenoids 1.000 Benzene and substituted derivatives 0.997 Benzoic acids and derivatives 0.937 Hydroxybenzoic acid derivatives 0.884 Gallic acid and derivatives 0.981 Organic compounds; Alkyl aryl ethers; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hydroxybenzoic acid derivatives; Gallic acid and derivatives; Benzoic acid esters; Benzene and substituted derivatives; Phenol ethers; Methoxybenzoic acids and derivatives; P-methoxybenzoic acids and derivatives; M-methoxybenzoic acids and derivatives; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 431.207 933 15.542 731136807969799230 731118094331589210 12683 +2 C26H44N4O3 [M + Na]+ C26H44N4NaO3+ Amino acids and Peptides 0.718 Small peptides 0.231 Tripeptides 0.177 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.983 Amino acids, peptides, and analogues 0.885 Amino acids and derivatives 0.875 N-acyl-alpha amino acids and derivatives 0.536 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; Amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 483.330 933 15.545 731136848184786399 731118094407086690 12685 +1 C30H43NO4 [M + H]+ C30H44NO4+ Alkaloids 0.307 Pseudoalkaloids (transamidation) 0.276 Open-chain polyketides 0.347 Lipids and lipid-like molecules 0.748 Prenol lipids 0.560 Prenol lipids 0.560 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 482.327 933 15.545 731136855201857076 731118094369337950 12684 +1 C31H41NO3 [M + H]+ C31H42NO3+ Alkaloids 0.329 Lysine alkaloids 0.907 Piperidine alkaloids 0.955 Organoheterocyclic compounds 0.996 Benzodioxoles 0.976 Benzodioxoles 0.976 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 476.316 933 15.545 731136889792282575 731118094449029734 12686 +1 C34H50N2O2 [M + H]+ C34H51N2O2+ Alkaloids 0.919 Pseudoalkaloids (transamidation) 0.269 Isoquinoline alkaloids 0.316 Benzenoids 0.991 Phenols 0.944 1-hydroxy-2-unsubstituted benzenoids 0.957 1-hydroxy-2-unsubstituted benzenoids 0.957 Organic compounds; Organoheterocyclic compounds; Phenols; Piperidines; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 519.395 933 15.546 731136900772970522 731118094490972778 12687 +2 C34H54O16 [M + Na]+ C34H54NaO16+ Terpenoids 0.480 Diterpenoids 0.179 Secoiridoid monoterpenoids 0.152 Lipids and lipid-like molecules 0.874 Fatty Acyls 0.686 Fatty acyl glycosides 0.501 Alkyl glycosides 0.509 Alkyl glycosides 0.509 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Carboxylic acid derivatives; Carboxylic acid esters; Disaccharides; Acetals; Secondary alcohols; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Polyols; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 741.328 933 15.549 731136882959761295 731118094528721518 12688 +1 C44H82NO8P [M + H]+ C44H83NO8P+ Fatty acids 1.000 Glycerophospholipids 1.000 Glycerophosphocholines 0.999 Lipids and lipid-like molecules 0.991 Glycerophospholipids 0.999 Glycerophosphocholines 0.998 Phosphatidylcholines 0.994 Phosphatidylcholines 0.994 Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphocholines; Phosphatidylcholines; Carbonyl compounds; Glycerophosphocholines; Amines; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 784.585 933 15.549 731136806535347260 731118094566470258 12689 +2 C15H19N3O4S [M + H]+ C15H20N3O4S+ Amino acids and Peptides 0.571 Small peptides 0.047 Dipeptides 0.034 Benzenoids 0.953 Benzene and substituted derivatives 0.877 Benzenesulfonamides 0.765 Benzenesulfonamides 0.765 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Benzenesulfonamides; Organic acids and derivatives; Carboxylic acids and derivatives; Organosulfonic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid derivatives; Sulfonyls; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Benzenesulfonyl compounds; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 338.116 933 15.556 731136810083728470 731118094612607606 12690 +1 C34H46O7 [M + Na]+ C34H46NaO7+ Shikimates and Phenylpropanoids 0.363 Meroterpenoids 0.270 Simple coumarins 0.204 Organoheterocyclic compounds 0.698 Benzopyrans 0.627 1-benzopyrans 0.694 1-benzopyrans 0.694 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Benzopyrans; Alkyl aryl ethers; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 589.315 934 15.559 731136810314415201 731118094650356346 12691 +1 C36H53NO7 [M + H]+ C36H54NO7+ Polyketides 0.448 Linear polyketides 0.729 Open-chain polyketides 0.619 Lipids and lipid-like molecules 0.557 Lipids and lipid-like molecules 0.557 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 612.391 934 15.560 731136854069394974 731118094734242434 12693 +1 C34H49NO7 [M + H]+ C34H50NO7+ Polyketides 0.454 Linear polyketides 0.695 Open-chain polyketides 0.601 Organic acids and derivatives 0.956 Carboxylic acids and derivatives 0.881 Carboxylic acid derivatives 0.731 Carboxylic acid esters 0.575 Carboxylic acid esters 0.575 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Dialkyl ethers; Carboxylic acid esters; Carbonyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 584.359 934 15.560 731136871165378304 731118094692299390 12692 +1 C24H35NO [M + H]+ C24H36NO+ Alkaloids 0.892 Lysine alkaloids 0.715 Piperidine alkaloids 0.725 Organoheterocyclic compounds 0.974 Piperidines 0.942 N-acylpiperidines 0.973 N-acylpiperidines 0.973 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 354.279 934 15.563 731136812495453315 731118094809739910 12694 +1 C28H34O6 [M + H3N + H]+ C28H38NO6+ Terpenoids 0.989 Diterpenoids 0.694 Pimarane and Isopimarane diterpenoids 0.056 Benzenoids 0.987 Benzene and substituted derivatives 0.963 Benzoic acids and derivatives 0.969 Benzoic acid esters 0.961 Benzoic acid esters 0.961 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Benzoic acids and derivatives; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Benzoic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 484.270 934 15.573 731136822268181691 731118094851682954 12696 +1 C30H41NO6 [M + H]+ C30H42NO6+ Polyketides 0.303 Macrolides 0.191 Depsides and depsidones 0.059 Lipids and lipid-like molecules 0.768 Fatty Acyls 0.695 Fatty amides 0.542 N-acyl amines 0.504 N-acyl amines 0.504 Organic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; Dialkyl ethers; Carboxylic acids; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 512.301 934 15.573 731136822977019084 731118094893625998 12697 +2 C30H32O6 [M + H]+ C30H33O6+ Terpenoids 0.811 Diterpenoids 0.443 Tigliane diterpenoids 0.043 Benzenoids 0.988 Benzene and substituted derivatives 0.966 Benzoic acids and derivatives 0.803 Benzoic acid esters 0.699 Benzoic acid esters 0.699 Organic compounds; Ketones; Benzoic acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Benzoyl derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Benzoic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 489.225 935 15.575 731136827787885818 731118094931374738 12698 +1 C26H41NO3 [M + H]+ C26H42NO3+ Fatty acids 0.894 Fatty amides 0.944 N-acyl amines 0.551 Lipids and lipid-like molecules 0.972 Fatty Acyls 0.979 Fatty amides 0.979 N-acyl amines 0.959 N-acyl amines 0.959 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 416.317 935 15.576 731136903696400455 731118094973317782 12699 +1 C33H48N2O2 [M + H]+ C33H49N2O2+ Alkaloids 0.979 Pseudoalkaloids (transamidation) 0.227 Piperidine alkaloids 0.213 Benzenoids 0.990 Phenols 0.959 1-hydroxy-2-unsubstituted benzenoids 0.971 1-hydroxy-2-unsubstituted benzenoids 0.971 Organic compounds; Organoheterocyclic compounds; Phenols; Piperidines; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 505.380 935 15.577 731136833076903234 731118095011066522 12700 +1 C36H51NO8 [M + H]+ C36H52NO8+ Amino acids and Peptides 0.546 Macrolides 0.859 Open-chain polyketides 0.306 Organic acids and derivatives 0.987 Carboxylic acids and derivatives 0.948 Carboxylic acid derivatives 0.892 Carboxylic acid esters 0.594 Carboxylic acid esters 0.594 Organic compounds; Organoheterocyclic compounds; Lactones; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 626.370 935 15.580 731136852165180939 731118095090758306 12702 +1 C34H47NO8 [M + H]+ C34H48NO8+ Polyketides 0.619 Linear polyketides 0.863 Open-chain polyketides 0.508 Lipids and lipid-like molecules 0.543 Lipids and lipid-like molecules 0.543 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Dialkyl ethers; Secondary alcohols; Carbonyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 598.339 935 15.580 731137412167684427 731118095048815262 12701 +1 C34H41N3O10 [M + Na]+ C34H41N3NaO10+ Polyketides 0.810 Macrolides 0.528 Ansa macrolides 0.727 Organic acids and derivatives 0.990 Carboxylic acids and derivatives 0.964 Amino acids, peptides, and analogues 0.684 Amino acids and derivatives 0.686 Amino acids and derivatives 0.686 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Dialkyl ethers; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Trialkylamines; Polyols; Benzenoids; Amines; Methyl esters; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 674.267 935 15.580 731136914433818815 731118095128507046 12703 +1 C27H39NO3 [M + H]+ C27H40NO3+ Alkaloids 0.961 Lysine alkaloids 0.992 Piperidine alkaloids 0.999 Organoheterocyclic compounds 1.000 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 426.301 935 15.581 731137419289612665 731118095166255786 12704 +1 C22H39NO2 [M + Na]+ C22H39NNaO2+ Alkaloids 0.921 Pseudoalkaloids (transamidation) 0.720 Capsaicins and Capsaicinoids 0.443 Lipids and lipid-like molecules 0.765 Fatty Acyls 0.812 Fatty amides 0.807 N-acyl amines 0.729 N-acyl amines 0.729 Organic compounds; Lipids and lipid-like molecules; Phenols; Catechols; Catecholamines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Benzenediols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; N-acyldopamines; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 372.288 935 15.582 731137480748749503 731118095245947570 12706 +1 C33H45NO7 [M + H]+ C33H46NO7+ Polyketides 0.592 Macrolides 0.783 Open-chain polyketides 0.389 Organic acids and derivatives 0.979 Carboxylic acids and derivatives 0.878 Carboxylic acid derivatives 0.804 Carboxylic acid esters 0.541 Carboxylic acid esters 0.541 Organic compounds; Organoheterocyclic compounds; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Dialkyl ethers; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 568.328 935 15.583 731137537631900762 731118095296279222 12707 +1 C36H42O11 [M + H]+ C36H43O11+ Polyketides 0.865 Aromatic polyketides 0.338 Depsides and depsidones 0.407 Organoheterocyclic compounds 0.850 Naphthopyrans 0.532 Naphthopyrans 0.532 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Naphthalenes; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Dialkyl ethers; Carboxylic acid esters; Naphthopyrans; Carbonyl compounds; Benzenoids; Methyl esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 651.282 935 15.584 731136856388845130 731118095392748222 12709 +1 C36H42O11 [M + K]+ C36H42KO11+ Polyketides 0.534 Aromatic polyketides 0.108 Depsides and depsidones 0.067 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.873 Alkyl aryl ethers 0.637 Alkyl aryl ethers 0.637 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Pyrans; Alkyl aryl ethers; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 689.238 935 15.584 731137573279290706 731118095338222266 12708 +1 C30H39NO3 [M + H]+ C30H40NO3+ Alkaloids 0.100 Lysine alkaloids 0.350 Piperidine alkaloids 0.637 Lipids and lipid-like molecules 0.668 Fatty Acyls 0.512 Fatty amides 0.527 N-acyl amines 0.605 N-acyl amines 0.605 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 462.301 935 15.584 731136861363289723 731118095447274178 12710 +1 C36H42O11 [M + Na]+ C36H42NaO11+ Terpenoids 0.522 Triterpenoids 0.694 Limonoids 0.214 Benzenoids 0.513 Benzenoids 0.513 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Ketones; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Cyclic alcohols and derivatives; Carbonyl compounds; Benzenoids; Methyl esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 673.264 935 15.585 731136846217657786 731118095539548874 12712 +1 C22H39NO2 [M + H]+ C22H40NO2+ Fatty acids 0.996 Fatty amides 0.963 N-acyl ethanolamines (endocannabinoids) 0.925 Lipids and lipid-like molecules 0.828 Fatty Acyls 0.812 Fatty amides 0.769 N-acyl amines 0.708 N-acyl amines 0.708 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 350.306 935 15.585 731137574118151520 731118095493411526 12711 +1 C20H33NO [M + H]+ C20H34NO+ Fatty acids 0.928 Fatty amides 0.848 N-acyl amines 0.826 Lipids and lipid-like molecules 0.704 Fatty Acyls 0.567 Fatty Acyls 0.567 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 304.264 935 15.586 731136847270428120 731118095585686222 12713 +1 C37H52N2O5 [M + H]+ C37H53N2O5+ Alkaloids 0.238 Fatty amides 0.127 N-acyl amines 0.072 Benzenoids 0.993 Phenols 0.943 Benzenediols 0.957 Catechols 0.975 N-acyldopamines 0.809 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Phenols; Catechols; Catecholamines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Benzenediols; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; N-acyldopamines; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 605.396 935 15.587 731136864848756382 731118095627629266 12714 +1 C28H50N2O2 [M + H]+ C28H51N2O2+ Fatty acids 0.969 Fatty amides 0.899 N-acyl amines 0.587 Lipids and lipid-like molecules 0.908 Fatty Acyls 0.847 Fatty amides 0.855 N-acyl amines 0.856 N-acyl amines 0.856 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 447.395 935 15.590 731136855046667819 731118095665378006 12715 +1 C44H80N4O5 [M + K]+ C44H80KN4O5+ Fatty acids 0.984 Spingolipids 0.574 Sphingoid bases 0.054 Lipids and lipid-like molecules 0.927 Fatty Acyls 0.889 Fatty amides 0.856 N-acyl amines 0.831 N-acyl amines 0.831 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Quaternary ammonium salts; Carboxylic acid derivatives; N-acyl amines; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 783.573 935 15.591 731136849313054186 731118095707321050 12716 +1 C26H41NO2 [M + H]+ C26H42NO2+ Fatty acids 1.000 Fatty amides 0.995 N-acyl amines 0.980 Lipids and lipid-like molecules 0.986 Fatty Acyls 0.981 Fatty amides 0.983 N-acyl amines 0.955 N-acyl amines 0.955 Organic compounds; Lipids and lipid-like molecules; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 400.322 936 15.593 731136849724095989 731118095745069790 12717 +1 C18H33NO [M + H]+ C18H34NO+ Fatty acids 1.000 Fatty amides 0.998 Primary amides 0.964 Lipids and lipid-like molecules 0.734 Fatty Acyls 0.764 Fatty amides 0.745 N-acyl amines 0.506 N-acyl amines 0.506 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 280.264 936 15.596 731136850000920056 731118095820567266 12718 +1 C27H43NO4 [M + K]+ C27H43KNO4+ Alkaloids 0.960 Tyrosine alkaloids 0.973 Isoquinoline alkaloids 0.853 Alkaloids and derivatives 0.573 Alkaloids and derivatives 0.573 Organic compounds; Alkyl aryl ethers; Alcohols and polyols; Ethers; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Phenol ethers; Benzenoids; Amines; Aralkylamines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 484.283 936 15.600 731136834314222936 731118095887676134 12720 +3 C24H46N2O4 [M + Na]+ C24H46N2NaO4+ Fatty acids 0.568 Small peptides 0.201 Open-chain polyketides 0.175 Organic acids and derivatives 0.980 Carboxylic acids and derivatives 0.966 Amino acids, peptides, and analogues 0.536 Amino acids and derivatives 0.512 Amino acids and derivatives 0.512 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 449.336 936 15.600 731136840844754317 731118095929619178 12721 +1 C42H82NO8P [M + Na]+ C42H82NNaO8P+ Fatty acids 1.000 Glycerophospholipids 1.000 Glycerophosphocholines 0.999 Lipids and lipid-like molecules 0.991 Glycerophospholipids 1.000 Glycerophosphocholines 0.998 Phosphatidylcholines 0.995 Phosphatidylcholines 0.995 Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphocholines; Phosphatidylcholines; Carbonyl compounds; Glycerophosphocholines; Amines; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 782.569 936 15.600 731136835950001513 731118096000922350 12722 +2 C44H64O2 [M + K]+ C44H64KO2+ Terpenoids 0.822 Carotenoids (C40) 0.463 Chalcones 0.035 Benzenoids 0.988 Benzene and substituted derivatives 0.878 Diphenylmethanes 0.554 Diphenylmethanes 0.554 Organic compounds; Organooxygen compounds; Diphenylmethanes; Benzene and substituted derivatives; Benzenoids; Phenylpropanes; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 663.455 936 15.602 731136864865533608 731118096055448306 12723 +1 C27H43NO4 [M + H]+ C27H44NO4+ Alkaloids 0.971 Lysine alkaloids 0.989 Piperidine alkaloids 0.996 Organoheterocyclic compounds 0.988 Piperidines 0.929 N-acylpiperidines 0.947 N-acylpiperidines 0.947 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 446.327 936 15.602 731136843189370281 731118096097391350 12724 +1 C18H37NO [M + H]+ C18H38NO+ Fatty acids 0.999 Fatty amides 0.999 Primary amides 0.996 Lipids and lipid-like molecules 0.900 Fatty Acyls 0.916 Fatty amides 0.926 N-acyl amines 0.627 N-acyl amines 0.627 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Primary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 284.295 936 15.603 731136839620017543 731118096135140090 12725 +4 C44H76N6O6 [M + H]+ C44H77N6O6+ Fatty acids 0.734 Oligopeptides 0.530 Linear peptides 0.172 Organic acids and derivatives 0.969 Carboxylic acids and derivatives 0.965 Amino acids, peptides, and analogues 0.945 Amino acids and derivatives 0.932 N-acyl-alpha amino acids and derivatives 0.688 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Quaternary ammonium salts; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; Amines; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 785.589 936 15.603 731136850810420733 731118096172888830 12726 +1 C27H43NO4 [M + Na]+ C27H43NNaO4+ Alkaloids 0.629 Pseudoalkaloids (transamidation) 0.284 Piperidine alkaloids 0.089 Lipids and lipid-like molecules 0.671 Fatty Acyls 0.576 Fatty Acyls 0.576 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Dialkyl ethers; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 468.309 936 15.603 731136857466781277 731118096219026178 12727 +1 C9H15NO6 [M + H]+ C9H16NO6+ Amino acids and Peptides 0.711 Small peptides 0.633 Aminoacids 0.562 Organic acids and derivatives 0.994 Carboxylic acids and derivatives 0.989 Amino acids, peptides, and analogues 0.834 Amino acids and derivatives 0.835 Alpha amino acids 0.556 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acids; Carbonyl compounds; Alpha amino acids; Amines; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 234.098 936 15.603 731136846452538823 731118096336466698 12729 +1 C35H52N2O5 [M + H]+ C35H53N2O5+ Amino acids and Peptides 0.938 Oligopeptides 0.385 Open-chain polyketides 0.081 Organic acids and derivatives 0.992 Carboxylic acids and derivatives 0.963 Amino acids, peptides, and analogues 0.503 Amino acids and derivatives 0.481 Alpha amino acids and derivatives 0.532 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 581.396 936 15.604 731136845794033071 731118096382604046 12730 +1 C42H80NO8P [M + H]+ C42H81NO8P+ Fatty acids 0.999 Glycerophospholipids 1.000 Glycerophosphocholines 0.996 Lipids and lipid-like molecules 0.987 Glycerophospholipids 0.999 Glycerophosphocholines 0.994 Phosphatidylcholines 0.987 Phosphatidylcholines 0.987 Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphocholines; Phosphatidylcholines; Carbonyl compounds; Glycerophosphocholines; Amines; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 758.570 936 15.605 731136865339489976 731118096458101522 12731 +1 C41H76NO11P [M + H]+ C41H77NO11P+ Fatty acids 1.000 Glycerophospholipids 1.000 Oxidized glycerophospholipids 0.970 Lipids and lipid-like molecules 0.994 Glycerophospholipids 0.999 Glycerophosphocholines 0.998 Phosphatidylcholines 0.992 Phosphatidylcholines 0.992 Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Phosphocholines; Phosphatidylcholines; Carbonyl compounds; Glycerophosphocholines; Amines; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 790.524 936 15.605 731136866203516602 731118096630067990 12732 +1 C42H78NO8P [M + H]+ C42H79NO8P+ Fatty acids 0.998 Glycerophospholipids 1.000 Glycerophosphocholines 0.995 Lipids and lipid-like molecules 0.987 Glycerophospholipids 0.999 Glycerophosphocholines 0.994 Phosphatidylcholines 0.987 Phosphatidylcholines 0.987 Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphocholines; Phosphatidylcholines; Carbonyl compounds; Glycerophosphocholines; Amines; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 756.554 936 15.605 731136846347681220 731118096684593946 12735 +1 C20H37NO2 [M + H]+ C20H38NO2+ Fatty acids 0.953 Fatty amides 0.771 N-acyl ethanolamines (endocannabinoids) 0.579 Lipids and lipid-like molecules 0.652 Fatty Acyls 0.627 Fatty amides 0.547 N-acyl amines 0.518 N-acyl amines 0.518 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 324.290 936 15.606 731136847152987602 731118096739119902 12736 +1 C27H39NO3S [M + H]+ C27H40NO3S+ Fatty acids 0.321 Fatty amides 0.523 Piperidine alkaloids 0.433 Lipids and lipid-like molecules 0.798 Fatty Acyls 0.753 Fatty amides 0.845 N-acyl amines 0.823 N-acyl amines 0.823 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Thioethers; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Sulfenyl compounds; Dialkylthioethers; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 458.272 936 15.606 731136873942007585 731118096781062946 12737 +1 C22H37NO [M + H]+ C22H38NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.999 Lipids and lipid-like molecules 0.983 Fatty Acyls 0.983 Fatty amides 0.976 N-acyl amines 0.980 N-acyl amines 0.980 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 332.295 936 15.607 731136890090078182 731118096864949030 12738 +1 C24H37NO [M + H]+ C24H38NO+ Fatty acids 1.000 Fatty amides 1.000 N-acyl amines 0.983 Lipids and lipid-like molecules 0.963 Fatty Acyls 0.949 Fatty amides 0.941 N-acyl amines 0.916 N-acyl amines 0.916 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 356.295 936 15.607 731136855625481791 731118096969806634 12740 +1 C10H25NO3Si [M + H]+ C10H26NO3Si+ Fatty acids 0.833 Fatty amides 0.470 N-acyl amines 0.617 Lipids and lipid-like molecules 0.529 Fatty Acyls 0.563 Fatty Acyls 0.563 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 236.168 936 15.608 731136857294814805 731118097171133234 12743 +1 C42H80NO8P [M + Na]+ C42H80NNaO8P+ Fatty acids 1.000 Glycerophospholipids 1.000 Glycerophosphocholines 0.999 Lipids and lipid-like molecules 0.991 Glycerophospholipids 0.999 Glycerophosphocholines 0.998 Phosphatidylcholines 0.995 Phosphatidylcholines 0.995 Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphocholines; Phosphatidylcholines; Carbonyl compounds; Glycerophosphocholines; Amines; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 780.554 937 15.610 731136858108509793 731118097326322490 12746 +1 C44H82NO8P [M + H]+ C44H83NO8P+ Fatty acids 0.998 Glycerophospholipids 1.000 Glycerophosphocholines 0.996 Lipids and lipid-like molecules 0.987 Glycerophospholipids 0.999 Glycerophosphocholines 0.993 Phosphatidylcholines 0.984 Phosphatidylcholines 0.984 Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphocholines; Phosphatidylcholines; Carbonyl compounds; Glycerophosphocholines; Amines; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 784.584 937 15.610 731136851141770759 731118097389237054 12747 +1 C42H78NO8P [M + Na]+ C42H78NNaO8P+ Fatty acids 1.000 Glycerophospholipids 1.000 Glycerophosphocholines 0.998 Lipids and lipid-like molecules 0.991 Glycerophospholipids 0.999 Glycerophosphocholines 0.997 Phosphatidylcholines 0.994 Phosphatidylcholines 0.994 Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphocholines; Phosphatidylcholines; Carbonyl compounds; Glycerophosphocholines; Amines; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 778.538 937 15.611 731136851607338505 731118097489900358 12749 +1 C39H74NO8P [M + H]+ C39H75NO8P+ Fatty acids 0.999 Glycerophospholipids 0.999 Glycerophosphoethanolamines 0.995 Lipids and lipid-like molecules 0.986 Glycerophospholipids 0.999 Glycerophosphoethanolamines 0.991 Phosphatidylethanolamines 0.954 Phosphatidylethanolamines 0.954 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Amino acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Monoalkylamines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphoethanolamines; Phosphatidylethanolamines; Carbonyl compounds; Glycerophosphoethanolamines; Amines; Primary amines; Alkyl phosphates; Dialkyl phosphates; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 716.522 937 15.611 731136867013017296 731118097540232010 12750 +1 C29H41NO3 [M + H]+ C29H42NO3+ Alkaloids 0.810 Pseudoalkaloids (transamidation) 0.565 Steroidal alkaloids 0.409 Benzenoids 0.884 Phenols 0.799 1-hydroxy-2-unsubstituted benzenoids 0.847 1-hydroxy-2-unsubstituted benzenoids 0.847 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Phenols; Piperidines; Organonitrogen compounds; Organooxygen compounds; Secondary alcohols; Dialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 452.317 937 15.612 731136859375189605 731118097586369358 12751 +1 C37H59N3O5 [M + H]+ C37H60N3O5+ Amino acids and Peptides 0.938 Oligopeptides 0.939 Microcolins and mirabimids 0.218 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.996 Amino acids, peptides, and analogues 0.984 Amino acids and derivatives 0.981 Alpha amino acid amides 0.584 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Valine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 626.453 937 15.612 731136863158451846 731118097624118098 12752 +1 C42H80N4O5 [M + K]+ C42H80KN4O5+ Fatty acids 0.992 Spingolipids 0.744 Sphingoid bases 0.061 Lipids and lipid-like molecules 0.919 Fatty Acyls 0.890 Fatty amides 0.863 N-acyl amines 0.840 N-acyl amines 0.840 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Quaternary ammonium salts; Carboxylic acid derivatives; N-acyl amines; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 759.573 937 15.612 731136863884066449 731118097661866838 12753 +1 C42H82NO8P [M + H]+ C42H83NO8P+ Fatty acids 1.000 Glycerophospholipids 1.000 Glycerophosphocholines 1.000 Lipids and lipid-like molecules 0.991 Glycerophospholipids 1.000 Glycerophosphocholines 0.998 Phosphatidylcholines 0.985 Phosphatidylcholines 0.985 Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphocholines; Phosphatidylcholines; Carbonyl compounds; Glycerophosphocholines; Amines; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 760.583 937 15.613 731136864563543708 731118097703809882 12754 +1 C40H56O5 [M + Na]+ C40H56NaO5+ Terpenoids 0.938 Carotenoids (C40) 0.799 Carotenoids (C40, β-β) 0.099 Benzenoids 0.474 Benzene and substituted derivatives 0.543 Benzene and substituted derivatives 0.543 Organic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Prenol lipids; Acryloyl compounds; Organooxygen compounds; Enones; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Alpha,beta-unsaturated ketones; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 639.403 937 15.613 731136868392943336 731118097741558622 12755 +1 C38H52N2O4 [M + H]+ C38H53N2O4+ Polyketides 0.321 Linear polyketides 0.692 Open-chain polyketides 0.679 Organic acids and derivatives 0.982 Carboxylic acids and derivatives 0.964 Amino acids, peptides, and analogues 0.571 Amino acids and derivatives 0.564 Amino acids and derivatives 0.564 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 601.401 937 15.614 731136889431572419 731118097867387746 12756 +1 C41H74NO8P [M + H]+ C41H75NO8P+ Fatty acids 0.999 Glycerophospholipids 1.000 Glycerophosphoethanolamines 0.993 Lipids and lipid-like molecules 0.989 Glycerophospholipids 0.999 Glycerophosphoethanolamines 0.991 Phosphatidylethanolamines 0.967 Phosphatidylethanolamines 0.967 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Amino acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Monoalkylamines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphoethanolamines; Phosphatidylethanolamines; Carbonyl compounds; Glycerophosphoethanolamines; Amines; Primary amines; Alkyl phosphates; Dialkyl phosphates; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 740.523 937 15.619 731136858133675618 731118097917719398 12759 +1 C25H32O8 [M + K]+ C25H32KO8+ Shikimates and Phenylpropanoids 0.521 Lignans 0.507 Dibenzocyclooctadienes lignans 0.393 Benzenoids 0.937 Phenol ethers 0.683 Anisoles 0.595 Anisoles 0.595 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Organooxygen compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 499.174 937 15.619 731136860461514356 731118097959662442 12760 +1 C31H43NO3 [M + H]+ C31H44NO3+ Terpenoids 0.305 Lysine alkaloids 0.781 Piperidine alkaloids 0.919 Organoheterocyclic compounds 0.997 Benzodioxoles 0.982 Benzodioxoles 0.982 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 478.332 937 15.620 731136867734437589 731118097997411182 12761 +1 C37H68N2O13 [M + H]+ C37H69N2O13+ Amino acids and Peptides 0.520 Macrolides 0.784 Erythromycins 0.779 Lipids and lipid-like molecules 0.697 Fatty Acyls 0.638 Fatty amides 0.514 Fatty amides 0.514 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Polyols; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 749.480 937 15.621 731136900684890126 731118098039354226 12762 +1 C30H41N3O9 [M + Na]+ C30H41N3NaO9+ Alkaloids 0.540 Tryptophan alkaloids 0.294 Aspidosperma-Iboga hybrid type (Vinca alkaloids) 0.168 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.995 Amino acids, peptides, and analogues 0.926 Amino acids and derivatives 0.925 Alpha amino acids and derivatives 0.636 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Cyclic alcohols and derivatives; Tertiary alcohols; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Methyl esters; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 610.275 937 15.623 731136965247812222 731118098081297270 12763 +1 C16H38N4 [M + Na]+ C16H38N4Na+ Fatty acids 0.580 Fatty acyls 0.696 Hydrocarbons 0.140 Organic nitrogen compounds 1.000 Organonitrogen compounds 0.998 Organonitrogen compounds 0.998 Organic compounds; Organonitrogen compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic nitrogen compounds; Chemical entities 309.299 937 15.623 731136865238826678 731118098160989050 12764 +1 C20H37NO [M + H]+ C20H38NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.997 Lipids and lipid-like molecules 0.989 Fatty Acyls 0.989 Fatty amides 0.982 N-acyl amines 0.983 N-acyl amines 0.983 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 308.295 937 15.624 731136865096220340 731118098198737790 12766 +1 C16H34FNO2 [M + Na]+ C16H34FNNaO2+ Alkaloids 0.554 Lysine alkaloids 0.644 Piperidine alkaloids 0.568 Organoheterocyclic compounds 0.725 Piperidines 0.832 N-acylpiperidines 0.828 N-acylpiperidines 0.828 Organic compounds; Organoheterocyclic compounds; Halobenzenes; Styrenes; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Organofluorides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 314.246 938 15.625 731136867965124321 731118098240680834 12767 +1 C37H54N2O5 [M + H]+ C37H55N2O5+ Alkaloids 0.290 Linear polyketides 0.126 Isoquinoline alkaloids 0.089 Benzenoids 0.737 Phenols 0.546 Phenols 0.546 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Phenols; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 607.411 938 15.626 731136879394602843 731118098291012486 12768 +1 C34H40O10 [M + H]+ C34H41O10+ Polyketides 0.669 Meroterpenoids 0.604 Tetraketide meroterpenoids 0.850 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.991 Dicarboxylic acids and derivatives 0.502 Dicarboxylic acids and derivatives 0.502 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Methyl esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 609.272 938 15.627 731136876374703944 731118098383287182 12770 +1 C32H43NO8 [M + K]+ C32H43KNO8+ Polyketides 0.506 Pseudoalkaloids (transamidation) 0.213 Cytochalasan alkaloids 0.088 Organoheterocyclic compounds 0.981 Pyrroles 0.504 Substituted pyrroles 0.529 Substituted pyrroles 0.529 Organic compounds; Organoheterocyclic compounds; Pyrroles; Ketones; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acids; Carbonyl compounds; Substituted pyrroles; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 608.264 938 15.628 731136980708016925 731118098446201746 12771 +1 C18H35NO [M + H]+ C18H36NO+ Fatty acids 1.000 Fatty amides 1.000 Primary amides 1.000 Lipids and lipid-like molecules 0.900 Fatty Acyls 0.913 Fatty amides 0.891 Fatty amides 0.891 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Primary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 282.280 938 15.628 731136867231121106 731118098488144790 12772 +1 C45H65NO8 [M + H]+ C45H66NO8+ Polyketides 0.504 Linear polyketides 0.774 Open-chain polyketides 0.502 Phenylpropanoids and polyketides 0.358 Macrolides and analogues 0.588 Macrolides and analogues 0.588 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Ketones; Alcohols and polyols; Macrolides and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Cyclic ketones; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 748.477 938 15.628 731136905206349908 731118098572030874 12773 +1 C34H40O10 [M + Na]+ C34H40NaO10+ Polyketides 0.529 Triterpenoids 0.531 Tetraketide meroterpenoids 0.500 Organic acids and derivatives 0.992 Carboxylic acids and derivatives 0.983 Dicarboxylic acids and derivatives 0.505 Dicarboxylic acids and derivatives 0.505 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Ketones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Methyl esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 631.254 938 15.628 731136910176600177 731118098618168222 12774 +1 C19H33NO [M + H]+ C19H34NO+ Fatty acids 0.998 Fatty amides 0.995 N-acyl amines 0.991 Lipids and lipid-like molecules 0.942 Fatty Acyls 0.930 Fatty amides 0.915 N-acyl amines 0.933 N-acyl amines 0.933 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 292.264 938 15.629 731136911086764169 731118098689471394 12775 +1 C20H35NO [M + H]+ C20H36NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.997 Lipids and lipid-like molecules 0.976 Fatty Acyls 0.979 Fatty amides 0.975 N-acyl amines 0.980 N-acyl amines 0.980 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 306.280 938 15.630 731136880669671281 731118098781746090 12777 +1 C35H34N4O6 [M + H]+ C35H35N4O6+ Alkaloids 0.863 Tryptophan alkaloids 0.334 Pyrroloquinoline alkaloids 0.140 Organoheterocyclic compounds 0.995 Tetrapyrroles and derivatives 0.990 Tetrapyrroles and derivatives 0.990 Organic compounds; Organoheterocyclic compounds; Pyrroles; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acids; Tetrapyrroles and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Substituted pyrroles; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 607.256 938 15.630 731136917923479799 731118098823689134 12778 +1 C29H43N3O3 [M + H]+ C29H44N3O3+ Alkaloids 0.574 Pseudoalkaloids (transamidation) 0.280 Steroidal alkaloids 0.162 Lipids and lipid-like molecules 0.657 Steroids and steroid derivatives 0.871 Hydroxysteroids 0.507 Hydroxysteroids 0.507 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Hydroxysteroids; Secondary alcohols; Carbonyl compounds; Amines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 482.338 938 15.631 731136870511066868 731118098861437874 12779 +1 C17H36FNO2 [M + Na]+ C17H36FNNaO2+ Fatty acids 0.807 Fatty amides 0.431 N-acyl amines 0.168 Organic acids and derivatives 0.677 Carboxylic acids and derivatives 0.542 Carboxylic acid derivatives 0.598 Carboxylic acid amides 0.569 Tertiary carboxylic acid amides 0.537 Organic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Alkyl fluorides; Carboxylic acid derivatives; Dialkyl ethers; Organofluorides; Tertiary carboxylic acid amides; Carbonyl compounds; Amines; Alkyl halides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 328.262 938 15.631 731136918753952009 731118098899186614 12780 +1 C45H65NO8 [M + Na]+ C45H65NNaO8+ Polyketides 0.594 Linear polyketides 0.776 Open-chain polyketides 0.619 Lipids and lipid-like molecules 0.794 Fatty Acyls 0.698 Fatty Acyls 0.698 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 770.458 938 15.632 731136884922695589 731118098949518266 12781 +1 C39H74NO8P [M + Na]+ C39H74NNaO8P+ Fatty acids 0.999 Glycerophospholipids 1.000 Glycerophosphoethanolamines 0.992 Lipids and lipid-like molecules 0.985 Glycerophospholipids 0.999 Glycerophosphoethanolamines 0.986 Phosphatidylethanolamines 0.961 Phosphatidylethanolamines 0.961 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Amino acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Monoalkylamines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphoethanolamines; Phosphatidylethanolamines; Carbonyl compounds; Glycerophosphoethanolamines; Amines; Primary amines; Alkyl phosphates; Dialkyl phosphates; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 738.507 938 15.633 731136872423669535 731118099041792962 12783 +1 C35H44O12 [M + H]+ C35H45O12+ Polyketides 0.587 Triterpenoids 0.537 Limonoids 0.388 Benzenoids 0.572 Benzenoids 0.572 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Furans; Pyrans; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Methyl esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 657.292 938 15.634 731136884209663897 731118099083736006 12784 +1 C31H43NO5 [M + H]+ C31H44NO5+ Terpenoids 0.343 Pseudoalkaloids (transamidation) 0.326 Steroidal alkaloids 0.065 Benzenoids 0.948 Phenol ethers 0.734 Anisoles 0.656 Anisoles 0.656 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 510.322 938 15.634 731136942858617269 731118099125679050 12785 +1 C35H48O8 [M + Na]+ C35H48NaO8+ Terpenoids 0.412 Triterpenoids 0.305 Depsides and depsidones 0.087 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.654 Alkyl aryl ethers 0.567 Alkyl aryl ethers 0.567 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Phenols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 619.325 938 15.635 731136881831493503 731118099201176530 12787 +1 C20H36N6O4 [M + Na]+ C20H36N6NaO4+ Amino acids and Peptides 0.770 Small peptides 0.710 Tripeptides 0.902 Organic acids and derivatives 0.967 Carboxylic acids and derivatives 0.973 Amino acids, peptides, and analogues 0.903 Amino acids and derivatives 0.896 Alpha amino acid amides 0.642 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 447.270 938 15.635 731136889851002841 731118099163427790 12786 +1 C46H70N2O4 [M + H]+ C46H71N2O4+ Alkaloids 0.922 Lysine alkaloids 0.967 Piperidine alkaloids 0.995 Organoheterocyclic compounds 1.000 Benzodioxoles 0.979 Benzodioxoles 0.979 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 715.542 938 15.635 731136946306335181 731118099276674006 12788 +1 C33H41NO5 [M + H]+ C33H42NO5+ Amino acids and Peptides 0.320 Cyclic polyketides 0.232 Isoquinoline alkaloids 0.098 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.739 Alkyl aryl ethers 0.592 Alkyl aryl ethers 0.592 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 532.306 938 15.636 731136917009121515 731118099314422746 12790 +1 C35H44O12 [M + Na]+ C35H44NaO12+ Polyketides 0.819 Aromatic polyketides 0.337 Depsides and depsidones 0.533 Benzenoids 0.555 Benzenoids 0.555 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Methyl esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 679.274 938 15.636 731136894347296754 731118099352171486 12791 +1 C33H40O11 [M + H]+ C33H41O11+ Terpenoids 0.957 Triterpenoids 0.983 Limonoids 0.986 Lipids and lipid-like molecules 0.854 Prenol lipids 0.696 Triterpenoids 0.809 Limonoids 0.901 Limonoids 0.901 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Naphthalenes; Lactones; Furans; Pyrans; Ketones; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Dialkyl ethers; Carboxylic acid esters; Delta valerolactones; Cyclic alcohols and derivatives; Triterpenoids; Naphthopyrans; Secondary alcohols; Carbonyl compounds; Oxanes; Limonoids; Benzenoids; Methyl esters; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 613.266 938 15.636 731136914819694794 731118099389920226 12792 +1 C28H43NO4 [M + H]+ C28H44NO4+ Fatty acids 0.492 Fatty amides 0.364 Piperidine alkaloids 0.208 Lipids and lipid-like molecules 0.820 Fatty Acyls 0.859 Fatty amides 0.834 N-acyl amines 0.854 N-acyl amines 0.854 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 458.327 938 15.637 731136911632023704 731118099431863270 12793 +2 C44H77N3O7 [M + H]+ C44H78N3O7+ Amino acids and Peptides 0.822 Oligopeptides 0.971 Lipopeptides 0.639 Organic acids and derivatives 0.993 Peptidomimetics 0.499 Depsipeptides 0.367 Cyclic depsipeptides 0.510 Cyclic depsipeptides 0.510 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Lactones; Alpha amino acids and derivatives; Macrolactams; Alcohols and polyols; Macrolides and analogues; Lactams; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Macrolide lactams; Cyclic depsipeptides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 760.579 938 15.637 731136881412063094 731118099549303790 12795 +1 C27H37NO3 [M + Na]+ C27H37NNaO3+ Alkaloids 0.957 Lysine alkaloids 0.983 Piperidine alkaloids 0.997 Organoheterocyclic compounds 0.998 Benzodioxoles 0.916 Benzodioxoles 0.916 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 446.267 938 15.637 731136891507752939 731118099469612010 12794 +1 C21H35NO [M + H]+ C21H36NO+ Fatty acids 0.778 Fatty amides 0.678 N-acyl amines 0.769 Organoheterocyclic compounds 0.854 Piperidines 0.714 N-acylpiperidines 0.801 N-acylpiperidines 0.801 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 318.280 938 15.638 731136882552913802 731118099587052530 12797 +2 C20H36N6O4 [M + H]+ C20H37N6O4+ Alkaloids 0.407 Histidine alkaloids 0.263 Imidazole alkaloids 0.264 Organic nitrogen compounds 1.000 Organonitrogen compounds 1.000 Amines 0.850 Tertiary amines 0.678 Dialkylarylamines 0.538 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Amines; Primary amines; Tertiary amines; Dialkylarylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 425.289 938 15.638 731136887841931183 731118099624801270 12798 +1 C35H48N2O5 [M + H]+ C35H49N2O5+ Polyketides 0.147 Macrolides 0.223 Open-chain polyketides 0.095 Benzenoids 0.672 Benzenoids 0.672 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary alcohols; Carbonyl compounds; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 577.365 938 15.639 731136937280192916 731118099704493054 12800 +1 C24H44N4O3 [M + Na]+ C24H44N4NaO3+ Alkaloids 0.483 Ornithine alkaloids 0.188 Polyamines 0.206 Lipids and lipid-like molecules 0.568 Fatty Acyls 0.570 Fatty amides 0.535 N-acyl amines 0.552 N-acyl amines 0.552 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Amines; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 459.330 938 15.639 731136961892368965 731118099666744314 12799 +2 C35H48O8 [M + H3N + H]+ C35H52NO8+ Shikimates and Phenylpropanoids 0.496 Lignans 0.365 Neolignans 0.065 Benzenoids 0.853 Phenol ethers 0.558 Anisoles 0.540 Anisoles 0.540 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 614.370 938 15.640 731136925804577077 731118099763213314 12801 +1 C31H41NO3 [M + H]+ C31H42NO3+ Alkaloids 0.412 Lysine alkaloids 0.939 Piperidine alkaloids 0.973 Organoheterocyclic compounds 0.999 Benzodioxoles 0.982 Benzodioxoles 0.982 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 476.317 938 15.640 731136903629291581 731118099805156358 12802 +1 C27H37NO3 [M + H]+ C27H38NO3+ Alkaloids 0.996 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 424.285 938 15.641 731136922272973088 731118099901625354 12803 +1 C27H53N9O5 [M + H]+ C27H54N9O5+ Alkaloids 0.613 Pseudoalkaloids (transamidation) 0.328 Purine alkaloids 0.080 Organoheterocyclic compounds 0.967 Diazines 0.559 Pyrimidines and pyrimidine derivatives 0.668 Pyrimidines and pyrimidine derivatives 0.668 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Diazines; Carbonyl compounds; Amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 584.422 939 15.644 731136962278244948 731118099947762702 12805 +1 C38H56N2O4 [M + H]+ C38H57N2O4+ Alkaloids 0.163 Linear polyketides 0.321 Open-chain polyketides 0.252 Lipids and lipid-like molecules 0.864 Fatty Acyls 0.571 Fatty amides 0.581 N-acyl amines 0.666 N-acyl amines 0.666 Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 605.432 939 15.653 731136913628512425 731118100027454486 12807 +1 C24H45NO2 [M + H]+ C24H46NO2+ Fatty acids 1.000 Fatty amides 0.999 N-acyl ethanolamines (endocannabinoids) 0.994 Lipids and lipid-like molecules 0.970 Fatty Acyls 0.970 Fatty amides 0.961 N-acyl amines 0.958 N-acyl amines 0.958 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acylethanolamines; Secondary carboxylic acid amides; Carbonyl compounds; 1,2-aminoalcohols; Alkanolamines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 380.353 939 15.653 731136915109101781 731118100065203226 12808 +1 C30H41NO4 [M + H]+ C30H42NO4+ Amino acids and Peptides 0.767 Cyclic polyketides 0.131 3-Decalinoyltetramic acids 0.156 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.559 Alkyl aryl ethers 0.518 Alkyl aryl ethers 0.518 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Vinylogous acids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 480.311 940 15.659 731136979021906687 731118100107146270 12809 +1 C27H41NO3 [M + H]+ C27H42NO3+ Fatty acids 0.878 Fatty amides 0.906 N-acyl amines 0.374 Lipids and lipid-like molecules 0.972 Fatty Acyls 0.977 Fatty amides 0.975 N-acyl amines 0.945 N-acyl amines 0.945 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 428.317 940 15.668 731136902945620018 731118100232975402 12812 +1 C25H44NO7P [M + H]+ C25H45NO7P+ Fatty acids 0.999 Glycerophospholipids 1.000 Glycerophosphoethanolamines 0.947 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.987 Amino acids, peptides, and analogues 0.524 Amino acids and derivatives 0.526 Amino acids and derivatives 0.526 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Amino acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Monoalkylamines; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Phosphoethanolamines; Lysophosphatidylethanolamines; 1-acyl-sn-glycero-3-phosphoethanolamines; Carbonyl compounds; Glycerophosphoethanolamines; Amines; Primary amines; Alkyl phosphates; Dialkyl phosphates; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 502.293 940 15.671 731136915524337882 731118100270724142 12813 +1 C33H48N2O2 [M + H]+ C33H49N2O2+ Alkaloids 0.925 Pseudoalkaloids (transamidation) 0.457 Isoquinoline alkaloids 0.114 Benzenoids 0.964 Phenols 0.776 1-hydroxy-2-unsubstituted benzenoids 0.823 1-hydroxy-2-unsubstituted benzenoids 0.823 Organic compounds; Organoheterocyclic compounds; Phenols; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 505.379 940 15.673 731136933341741417 731118100321055794 12814 +1 C22H39NO2 [M + H]+ C22H40NO2+ Fatty acids 0.657 Fatty amides 0.734 N-acyl ethanolamines (endocannabinoids) 0.698 Lipids and lipid-like molecules 0.594 Lipids and lipid-like molecules 0.594 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Oxazinanes; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Morpholines; Carboxylic acid amides; Carboxylic acid derivatives; Dialkyl ethers; Carbonyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 350.306 940 15.675 731136947086475735 731118100362998838 12815 +1 C22H35NO [M + H]+ C22H36NO+ Fatty acids 0.999 Fatty amides 0.995 N-acyl amines 0.994 Lipids and lipid-like molecules 0.865 Fatty Acyls 0.843 Fatty amides 0.855 N-acyl amines 0.885 N-acyl amines 0.885 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 330.280 940 15.675 731136967001031316 731118100421719098 12816 +1 C21H37NO [M + H]+ C21H38NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.998 Lipids and lipid-like molecules 0.983 Fatty Acyls 0.983 Fatty amides 0.976 N-acyl amines 0.983 N-acyl amines 0.983 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 320.295 941 15.676 731136962940944992 731118100472050750 12817 +1 C26H37NO3 [M + H]+ C26H38NO3+ Alkaloids 0.559 Lysine alkaloids 0.688 Piperidine alkaloids 0.870 Lipids and lipid-like molecules 0.593 Fatty Acyls 0.634 Fatty amides 0.481 N-acyl amines 0.544 N-acyl amines 0.544 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 412.285 941 15.679 731136947942113760 731118100518188098 12818 +1 C47H69NO8 [M + Na]+ C47H69NNaO8+ Polyketides 0.451 Macrolides 0.824 Open-chain polyketides 0.371 Phenylpropanoids and polyketides 0.313 Macrolides and analogues 0.551 Macrolides and analogues 0.551 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Ketones; Alcohols and polyols; Macrolides and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 798.492 941 15.681 731136910860271740 731118100602074186 12820 +1 C23H41NO2 [M + Na]+ C23H41NNaO2+ Fatty acids 0.760 Fatty amides 0.404 N-acyl ethanolamines (endocannabinoids) 0.135 Lipids and lipid-like molecules 0.604 Fatty Acyls 0.600 Fatty amides 0.651 N-acyl amines 0.602 N-acyl amines 0.602 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 386.304 941 15.683 731136906250731614 731118100648211534 12821 +1 C24H39NO [M + H]+ C24H40NO+ Fatty acids 1.000 Fatty amides 1.000 N-acyl amines 0.999 Lipids and lipid-like molecules 0.982 Fatty Acyls 0.980 Fatty amides 0.974 N-acyl amines 0.977 N-acyl amines 0.977 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 358.311 941 15.685 731136948290241003 731118100740486230 12823 +1 C20H39NO2 [M + Na]+ C20H39NNaO2+ Fatty acids 0.976 Fatty amides 0.835 N-acyl ethanolamines (endocannabinoids) 0.662 Lipids and lipid-like molecules 0.781 Fatty Acyls 0.715 Fatty amides 0.588 Fatty amides 0.588 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 348.288 941 15.686 731136908746342510 731118100824372318 12825 +1 C23H41NO2 [M + H]+ C23H42NO2+ Fatty acids 0.999 Fatty amides 0.992 N-acyl ethanolamines (endocannabinoids) 0.701 Lipids and lipid-like molecules 0.924 Fatty Acyls 0.916 Fatty amides 0.885 N-acyl amines 0.901 N-acyl amines 0.901 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 364.321 941 15.686 731136970704601764 731118100786623578 12824 +1 C28H35NO3 [M + H]+ C28H36NO3+ Alkaloids 0.207 Lysine alkaloids 0.421 Piperidine alkaloids 0.590 Organoheterocyclic compounds 0.956 Benzodioxoles 0.741 Benzodioxoles 0.741 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 434.268 941 15.686 731136923199914281 731118100904064098 12826 +1 C20H39NO2 [M + H]+ C20H40NO2+ Fatty acids 1.000 Fatty amides 0.999 N-acyl ethanolamines (endocannabinoids) 0.999 Lipids and lipid-like molecules 0.894 Fatty Acyls 0.935 Fatty amides 0.898 N-acyl amines 0.861 N-acyl amines 0.861 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acylethanolamines; Secondary carboxylic acid amides; Carbonyl compounds; 1,2-aminoalcohols; Amines; Alkanolamines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 326.306 941 15.687 731136970926899894 731118100950201446 12828 +1 C35H52N2O5 [M + Na]+ C35H52N2NaO5+ Amino acids and Peptides 0.375 Linear polyketides 0.501 Open-chain polyketides 0.444 Lipids and lipid-like molecules 0.686 Fatty Acyls 0.463 Fatty amides 0.492 N-acyl amines 0.502 N-acyl amines 0.502 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 603.378 941 15.688 731136911590080655 731118101025698922 12829 +1 C35H52N2O5 [M + H]+ C35H53N2O5+ Amino acids and Peptides 0.976 Macrolides 0.373 Macrocyclic tetramic acids 0.408 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.744 Alkyl aryl ethers 0.533 Alkyl aryl ethers 0.533 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Alcohols and polyols; Lactams; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 581.396 941 15.689 731136964534780518 731118101067641966 12831 +1 C20H39NO2 [M - H2O + H]+ C20H38NO+ Fatty acids 1.000 Fatty amides 1.000 N-acyl ethanolamines (endocannabinoids) 1.000 Lipids and lipid-like molecules 0.918 Fatty Acyls 0.950 Fatty amides 0.920 N-acyl amines 0.891 N-acyl amines 0.891 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acylethanolamines; Secondary carboxylic acid amides; Carbonyl compounds; 1,2-aminoalcohols; Amines; Alkanolamines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 308.295 941 15.690 731136911036432519 731118101113779314 12832 +1 C19H35NO [M + H]+ C19H36NO+ Fatty acids 0.999 Fatty amides 0.999 N-acyl amines 0.979 Lipids and lipid-like molecules 0.916 Fatty Acyls 0.919 Fatty amides 0.907 N-acyl amines 0.912 N-acyl amines 0.912 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 294.280 941 15.691 731136911304867981 731118101159916662 12833 +1 C20H33NO [M + H]+ C20H34NO+ Fatty acids 0.583 Fatty amides 0.342 N-acyl amines 0.347 Organic acids and derivatives 0.979 Carboxylic acids and derivatives 0.924 Carboxylic acid derivatives 0.881 Carboxylic acid amides 0.832 Carboxylic acid amides 0.832 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 304.264 942 15.695 731136912114368676 731118101210248314 12834 +1 C28H37NO3 [M + H]+ C28H38NO3+ Alkaloids 0.365 Lysine alkaloids 0.661 Piperidine alkaloids 0.868 Lipids and lipid-like molecules 0.655 Fatty Acyls 0.601 Fatty amides 0.555 N-acyl amines 0.613 N-acyl amines 0.613 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 436.285 942 15.699 731136970469720729 731118101256385662 12835 +1 C24H43NO2 [M + H]+ C24H44NO2+ Fatty acids 0.991 Fatty amides 0.893 N-acyl ethanolamines (endocannabinoids) 0.562 Lipids and lipid-like molecules 0.793 Fatty Acyls 0.724 Fatty amides 0.711 N-acyl amines 0.744 N-acyl amines 0.744 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 378.337 942 15.701 731136916648411356 731118101294134402 12836 +1 C27H39NO3 [M + H]+ C27H40NO3+ Alkaloids 0.793 Lysine alkaloids 0.896 Piperidine alkaloids 0.988 Lipids and lipid-like molecules 0.733 Fatty Acyls 0.714 Fatty amides 0.654 N-acyl amines 0.657 N-acyl amines 0.657 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 426.301 942 15.707 731136928983859528 731118101340271750 12837 +1 C26H41NO3 [M + H]+ C26H42NO3+ Fatty acids 0.856 Fatty amides 0.975 N-acyl amines 0.897 Lipids and lipid-like molecules 0.879 Fatty Acyls 0.913 Fatty amides 0.948 N-acyl amines 0.925 N-acyl amines 0.925 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 416.317 942 15.707 731136978405343974 731118101382214794 12838 +1 C23H35NO [M + H]+ C23H36NO+ Alkaloids 0.516 Lysine alkaloids 0.723 Piperidine alkaloids 0.796 Organoheterocyclic compounds 0.938 Piperidines 0.926 N-acylpiperidines 0.946 N-acylpiperidines 0.946 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 342.280 943 15.711 731136918930112783 731118101424157838 12839 +1 C35H48O8 [M + K]+ C35H48KO8+ Polyketides 0.379 Triterpenoids 0.187 Limonoids 0.020 Lipids and lipid-like molecules 0.685 Prenol lipids 0.552 Prenol lipids 0.552 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 635.299 943 15.714 731136932813259102 731118101709370538 12846 +1 C35H48O8 [M + H]+ C35H49O8+ Terpenoids 0.586 Triterpenoids 0.379 Tetraketide meroterpenoids 0.081 Lipids and lipid-like molecules 0.697 Prenol lipids 0.582 Prenol lipids 0.582 Organic compounds; Lipids and lipid-like molecules; Ketones; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 597.343 943 15.714 731136933438210420 731118101587735710 12843 +1 C34H44O7 [M + H]+ C34H45O7+ Terpenoids 0.860 Diterpenoids 0.142 Limonoids 0.058 Lipids and lipid-like molecules 0.741 Prenol lipids 0.501 Prenol lipids 0.501 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 565.317 943 15.714 731136944012050880 731118101549986970 12842 +1 C23H28O6 [M + H]+ C23H29O6+ Shikimates and Phenylpropanoids 0.999 Lignans 0.995 Furofuranoid lignans 0.820 Lignans, neolignans and related compounds 0.895 Furanoid lignans 0.780 Furofuran lignans 0.701 Furofuran lignans 0.701 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Furofurans; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 401.197 943 15.714 731136958377542176 731118101466100882 12840 +1 C35H48O8 [M + Na]+ C35H48NaO8+ Polyketides 0.508 Phloroglucinols 0.253 Dibenzylbutane lignans 0.108 Benzenoids 0.870 Phenol ethers 0.601 Anisoles 0.541 Anisoles 0.541 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 619.325 943 15.714 731136972772393671 731118101667427494 12845 +1 C25H32O8 [M + H]+ C25H33O8+ Shikimates and Phenylpropanoids 0.999 Lignans 0.999 Furanoid lignans 0.763 Lignans, neolignans and related compounds 0.942 Furanoid lignans 0.815 Furanoid lignans 0.815 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Tetrahydrofurans; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 461.217 943 15.714 731136978963186420 731118101508043926 12841 +1 C35H51NO8 [M + H]+ C35H52NO8+ Alkaloids 0.698 Tyrosine alkaloids 0.753 Isoquinoline alkaloids 0.397 Benzenoids 0.903 Phenol ethers 0.762 Anisoles 0.758 Anisoles 0.758 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Dialkyl ethers; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 614.370 943 15.714 731137182269491392 731118101625484450 12844 +1 C37H55NO8 [M + H]+ C37H56NO8+ Alkaloids 0.343 Tyrosine alkaloids 0.632 Isoquinoline alkaloids 0.389 Benzenoids 0.926 Phenol ethers 0.828 Anisoles 0.786 Anisoles 0.786 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Dialkyl ethers; Carboxylic acid esters; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 642.401 943 15.715 731136996214359006 731118101747119278 12847 +1 C21H35NO [M + H]+ C21H36NO+ Fatty acids 0.710 Fatty amides 0.559 N-acyl amines 0.697 Organoheterocyclic compounds 0.891 Piperidines 0.807 N-acylpiperidines 0.860 N-acylpiperidines 0.860 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 318.280 943 15.716 731136934176407935 731118101793256626 12848 +1 C29H39NO2 [M + H]+ C29H40NO2+ Terpenoids 0.355 Pseudoalkaloids (transamidation) 0.300 Steroidal alkaloids 0.317 Lipids and lipid-like molecules 0.798 Steroids and steroid derivatives 0.614 Steroids and steroid derivatives 0.614 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 434.306 943 15.718 731136991189582740 731118101872948410 12850 +1 C42H82NO8P [M + H]+ C42H83NO8P+ Fatty acids 1.000 Glycerophospholipids 1.000 Glycerophosphocholines 0.999 Lipids and lipid-like molecules 0.992 Glycerophospholipids 1.000 Glycerophosphocholines 0.998 Phosphatidylcholines 0.995 Phosphatidylcholines 0.995 Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphocholines; Phosphatidylcholines; Carbonyl compounds; Glycerophosphocholines; Amines; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 760.582 943 15.719 731137163214768209 731118101910697150 12851 +1 C31H43NO5 [M + H]+ C31H44NO5+ Alkaloids 0.462 Pseudoalkaloids (transamidation) 0.544 Isoindole alkaloids 0.140 Benzenoids 0.935 Phenol ethers 0.777 Anisoles 0.692 Anisoles 0.692 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 510.322 944 15.727 731136998244402210 731118101952640194 12852 +1 C33H45NO7 [M + H]+ C33H46NO7+ Polyketides 0.669 Linear polyketides 0.921 Open-chain polyketides 0.595 Lipids and lipid-like molecules 0.621 Lipids and lipid-like molecules 0.621 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Secondary alcohols; Carbonyl compounds; Amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 568.328 944 15.728 731137027243820286 731118101990388934 12853 +1 C19H19NO3 [M + H]+ C19H20NO3+ Alkaloids 0.545 Lysine alkaloids 0.854 Piperidine alkaloids 0.948 Benzenoids 0.991 Benzene and substituted derivatives 0.623 Benzene and substituted derivatives 0.623 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 310.144 944 15.728 731136942204305834 731118102032331978 12854 +1 C21H33NO [M + H]+ C21H34NO+ Fatty acids 0.721 Lysine alkaloids 0.445 Piperidine alkaloids 0.607 Organoheterocyclic compounds 0.900 Piperidines 0.831 N-acylpiperidines 0.822 N-acylpiperidines 0.822 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 316.264 944 15.730 731136999653688366 731118102074275022 12855 +1 C41H74NO8P [M + H]+ C41H75NO8P+ Fatty acids 0.999 Glycerophospholipids 0.999 Glycerophosphoethanolamines 0.993 Lipids and lipid-like molecules 0.987 Glycerophospholipids 0.999 Glycerophosphoethanolamines 0.989 Phosphatidylethanolamines 0.959 Phosphatidylethanolamines 0.959 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Amino acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Monoalkylamines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphoethanolamines; Phosphatidylethanolamines; Carbonyl compounds; Glycerophosphoethanolamines; Amines; Primary amines; Alkyl phosphates; Dialkyl phosphates; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 740.522 944 15.731 731136997648811025 731118102116218066 12856 +1 C27H54N8O7 [M + H]+ C27H55N8O7+ Amino acids and Peptides 0.900 Oligopeptides 0.928 Cyclic peptides 0.390 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.991 Amino acids, peptides, and analogues 0.841 Amino acids and derivatives 0.814 N-acyl-alpha amino acids and derivatives 0.727 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Primary carboxylic acid amides; Secondary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 603.416 944 15.735 731136964954210930 731118102204298458 12858 +1 C27H37NO3 [M + H]+ C27H38NO3+ Alkaloids 0.996 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 424.285 944 15.736 731136954820772356 731118102246241502 12859 +1 C24H37NO [M + H]+ C24H38NO+ Fatty acids 0.997 Fatty amides 0.994 N-acyl amines 0.986 Lipids and lipid-like molecules 0.938 Fatty Acyls 0.896 Fatty amides 0.911 N-acyl amines 0.899 N-acyl amines 0.899 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 356.295 944 15.737 731136949439480305 731118102292378850 12860 +1 C30H39NO3 [M + H]+ C30H40NO3+ Amino acids and Peptides 0.218 Lysine alkaloids 0.239 Piperidine alkaloids 0.483 Organoheterocyclic compounds 0.955 Benzodioxoles 0.543 Benzodioxoles 0.543 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 462.301 944 15.739 731136959455478318 731118102334321894 12861 +1 C28H41NO3 [M + H]+ C28H42NO3+ Fatty acids 0.313 Fatty amides 0.427 N-acyl amines 0.128 Lipids and lipid-like molecules 0.925 Fatty Acyls 0.936 Fatty amides 0.900 N-acyl amines 0.872 N-acyl amines 0.872 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 440.317 944 15.740 731137002824582246 731118102372070634 12862 +1 C27H37NO3 [M + Na]+ C27H37NNaO3+ Alkaloids 0.921 Pseudoalkaloids (transamidation) 0.856 Steroidal alkaloids 0.838 Organoheterocyclic compounds 0.942 Piperidines 0.507 Piperidines 0.507 Organic compounds; Organoheterocyclic compounds; Ketones; Piperidines; Ethers; Organonitrogen compounds; Organooxygen compounds; Dialkyl ethers; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 446.267 944 15.741 731136958922801707 731118102409819374 12863 +1 C34H47NO8 [M + H]+ C34H48NO8+ Polyketides 0.827 Linear polyketides 0.950 Open-chain polyketides 0.890 Benzenoids 0.505 Benzenoids 0.505 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dialkyl ethers; Secondary alcohols; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 598.339 945 15.750 731137345432112759 731118102548231418 12866 +1 C23H37NO [M + H]+ C23H38NO+ Fatty acids 0.546 Lysine alkaloids 0.496 Piperidine alkaloids 0.588 Organoheterocyclic compounds 0.956 Piperidines 0.878 N-acylpiperidines 0.907 N-acylpiperidines 0.907 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 344.295 945 15.752 731137183762663677 731118102611145982 12867 +1 C31H41NO3 [M + H]+ C31H42NO3+ Terpenoids 0.260 Lysine alkaloids 0.762 Piperidine alkaloids 0.896 Lipids and lipid-like molecules 0.663 Fatty Acyls 0.345 Fatty amides 0.353 N-acyl amines 0.510 N-acyl amines 0.510 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 476.316 945 15.753 731137029873648918 731118102703420678 12869 +1 C44H82NO8P [M + H]+ C44H83NO8P+ Fatty acids 0.999 Glycerophospholipids 1.000 Glycerophosphocholines 0.998 Lipids and lipid-like molecules 0.991 Glycerophospholipids 0.999 Glycerophosphocholines 0.997 Phosphatidylcholines 0.992 Phosphatidylcholines 0.992 Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphocholines; Phosphatidylcholines; Carbonyl compounds; Glycerophosphocholines; Amines; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 784.585 945 15.753 731136956997616158 731118102741169418 12870 +1 C27H39NO3 [M + H]+ C27H40NO3+ Alkaloids 0.995 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 426.301 945 15.753 731136986869449593 731118102783112462 12871 +1 C36H51NO8 [M + H]+ C36H52NO8+ Polyketides 0.763 Macrolides 0.745 Zearalenones 0.102 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.719 Alkyl aryl ethers 0.507 Alkyl aryl ethers 0.507 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Vinylogous acids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 626.369 945 15.753 731136992938607535 731118102820861202 12872 +4 C44H76N6O6 [M + H]+ C44H77N6O6+ Fatty acids 0.735 Oligopeptides 0.526 Linear peptides 0.171 Organic acids and derivatives 0.969 Carboxylic acids and derivatives 0.965 Amino acids, peptides, and analogues 0.945 Amino acids and derivatives 0.932 N-acyl-alpha amino acids and derivatives 0.686 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Quaternary ammonium salts; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; Amines; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 785.589 945 15.754 731136987662173067 731118102858609942 12873 +1 C49H76N2O4 [M + H]+ C49H77N2O4+ Fatty acids 0.368 Fatty amides 0.378 N-acyl amines 0.242 Lipids and lipid-like molecules 0.807 Fatty Acyls 0.365 Fatty amides 0.527 N-acyl amines 0.596 N-acyl amines 0.596 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 757.588 945 15.755 731136991567070112 731118102900552986 12874 +2 C23H37NO [M + Na]+ C23H37NNaO+ Fatty acids 0.942 Fatty amides 0.744 Steroidal alkaloids 0.172 Lipids and lipid-like molecules 0.710 Lipids and lipid-like molecules 0.710 Organic compounds; Lipids and lipid-like molecules; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 366.277 945 15.756 731136960525025851 731118102976050466 12876 +2 C36H45N5O3 [M + H]+ C36H46N5O3+ Alkaloids 0.973 Pseudoalkaloids (transamidation) 0.816 Steroidal alkaloids 0.474 Lipids and lipid-like molecules 0.336 Steroids and steroid derivatives 0.724 Steroids and steroid derivatives 0.724 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Steroids and steroid derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Tertiary alkylarylamines; Dialkylarylamines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 596.359 945 15.757 731136994553414588 731118103013799206 12877 +2 C23H51N5O [M + Na]+ C23H51N5NaO+ Alkaloids 0.730 Ornithine alkaloids 0.784 Polyamines 0.486 Organic acids and derivatives 0.764 Organic carbonic acids and derivatives 0.449 Ureas 0.501 Ureas 0.501 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Ureas; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 436.400 945 15.758 731136961506492994 731118103051547946 12878 +1 C41H80N2O5 [M + K]+ C41H80KN2O5+ Amino acids and Peptides 0.503 Oligopeptides 0.378 Open-chain polyketides 0.243 Lipids and lipid-like molecules 0.842 Fatty Acyls 0.716 Fatty amides 0.777 N-acyl amines 0.776 N-acyl amines 0.776 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary alcohols; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 719.573 945 15.758 731136966703235721 731118103110268206 12879 +2 C38H56O8 [M + Na]+ C38H56NaO8+ Terpenoids 0.646 Macrolides 0.082 Open-chain polyketides 0.116 Lipids and lipid-like molecules 0.839 Prenol lipids 0.625 Prenol lipids 0.625 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 663.390 946 15.759 731136977906221790 731118103156405554 12880 +1 C42H80NO8P [M + Na]+ C42H80NNaO8P+ Fatty acids 0.998 Glycerophospholipids 1.000 Glycerophosphocholines 0.995 Lipids and lipid-like molecules 0.986 Glycerophospholipids 0.999 Glycerophosphocholines 0.993 Phosphatidylcholines 0.985 Phosphatidylcholines 0.985 Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphocholines; Phosphatidylcholines; Carbonyl compounds; Glycerophosphocholines; Amines; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 780.554 946 15.759 731136961930117711 731118103231903030 12881 +1 C42H80NO8P [M + H]+ C42H81NO8P+ Fatty acids 0.998 Glycerophospholipids 1.000 Glycerophosphocholines 0.995 Lipids and lipid-like molecules 0.986 Glycerophospholipids 0.999 Glycerophosphocholines 0.993 Phosphatidylcholines 0.984 Phosphatidylcholines 0.984 Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphocholines; Phosphatidylcholines; Carbonyl compounds; Glycerophosphocholines; Amines; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 758.570 946 15.759 731136962152415826 731118103286428986 12882 +1 C39H74NO8P [M + H]+ C39H75NO8P+ Fatty acids 0.999 Glycerophospholipids 0.999 Glycerophosphoethanolamines 0.994 Lipids and lipid-like molecules 0.987 Glycerophospholipids 0.999 Glycerophosphoethanolamines 0.990 Phosphatidylethanolamines 0.954 Phosphatidylethanolamines 0.954 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Amino acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Monoalkylamines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphoethanolamines; Phosphatidylethanolamines; Carbonyl compounds; Glycerophosphoethanolamines; Amines; Primary amines; Alkyl phosphates; Dialkyl phosphates; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 716.522 946 15.759 731136962978693731 731118103387092286 12883 +1 C29H44N2O3 [M + H]+ C29H45N2O3+ Alkaloids 0.938 Lysine alkaloids 0.945 Piperidine alkaloids 0.970 Organic acids and derivatives 0.983 Carboxylic acids and derivatives 0.974 Amino acids, peptides, and analogues 0.615 Amino acids and derivatives 0.614 Amino acids and derivatives 0.614 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 469.343 946 15.760 731136970763322026 731118103475172674 12885 +1 C29H43N3O3 [M + H]+ C29H44N3O3+ Alkaloids 0.433 Steroids 0.498 Steroidal alkaloids 0.438 Lipids and lipid-like molecules 0.837 Steroids and steroid derivatives 0.888 Hydroxysteroids 0.616 Hydroxysteroids 0.616 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Hydroxysteroids; Carbonyl compounds; Trialkylamines; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 482.338 946 15.761 731136996344382441 731118103512921414 12887 +1 C19H33NO [M + H]+ C19H34NO+ Fatty acids 0.990 Fatty amides 0.975 N-acyl amines 0.941 Lipids and lipid-like molecules 0.875 Fatty Acyls 0.847 Fatty amides 0.814 N-acyl amines 0.848 N-acyl amines 0.848 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 292.264 946 15.761 731136971694457528 731118103559058762 12888 +1 C42H80N4O5 [M + K]+ C42H80KN4O5+ Fatty acids 0.986 Spingolipids 0.472 Sphingoid bases 0.037 Organic acids and derivatives 0.974 Carboxylic acids and derivatives 0.950 Amino acids, peptides, and analogues 0.587 Amino acids and derivatives 0.564 Amino acids and derivatives 0.564 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Quaternary ammonium salts; Carboxylic acid derivatives; N-acyl amines; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 759.573 946 15.762 731136972373934780 731118103601001806 12889 +2 C37H64N4O4 [M + H]+ C37H65N4O4+ Alkaloids 0.929 Pseudoalkaloids (transamidation) 0.317 Aspidosperma type 0.091 Organic acids and derivatives 0.944 Carboxylic acids and derivatives 0.886 Amino acids, peptides, and analogues 0.536 Amino acids and derivatives 0.532 Amino acids and derivatives 0.532 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Carbonyl compounds; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 629.504 946 15.765 731136977772004051 731118103642944850 12890 +1 C34H38O9 [M + H]+ C34H39O9+ Polyketides 0.573 Meroterpenoids 0.641 Tetraketide meroterpenoids 0.876 Lipids and lipid-like molecules 0.681 Steroids and steroid derivatives 0.505 Steroids and steroid derivatives 0.505 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Ketones; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Methyl esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 591.261 946 15.766 731136984742937413 731118103735219546 12892 +2 C35H62O4 [M + K]+ C35H62KO4+ Terpenoids 0.997 Carotenoids (C40) 0.956 Carotenoids (C40, β-β) 0.667 Lipids and lipid-like molecules 0.985 Prenol lipids 0.953 Tetraterpenoids 0.772 Carotenoids 0.754 Xanthophylls 0.803 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 585.426 946 15.766 731137101986318027 731118103781356894 12893 +1 C27H53N9O5 [M + H]+ C27H54N9O5+ Amino acids and Peptides 0.930 Oligopeptides 0.890 Cyclic peptides 0.199 Organic acids and derivatives 0.996 Carboxylic acids and derivatives 0.991 Amino acids, peptides, and analogues 0.931 Amino acids and derivatives 0.924 N-acyl-alpha amino acids and derivatives 0.565 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Primary amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 584.422 946 15.766 731137036630672709 731118103835882850 12894 +1 C20H35NO [M + H]+ C20H36NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.996 Lipids and lipid-like molecules 0.959 Fatty Acyls 0.964 Fatty amides 0.960 N-acyl amines 0.972 N-acyl amines 0.972 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 306.280 946 15.767 731136978870911727 731118104003655014 12895 +1 C26H48O6 [M + H]+ C26H49O6+ Polyketides 0.320 Steroids 0.151 Monacolins and Monacolin derivatives 0.065 Lipids and lipid-like molecules 0.900 Fatty Acyls 0.787 Fatty acid esters 0.758 Fatty acid esters 0.758 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 457.350 946 15.770 731136979349062411 731118104045598058 12896 +1 C22H37NO [M + H]+ C22H38NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.989 Lipids and lipid-like molecules 0.925 Fatty Acyls 0.917 Fatty amides 0.925 N-acyl amines 0.905 N-acyl amines 0.905 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 332.295 946 15.770 731136979554583315 731118104129484142 12897 +1 C22H39NO [M + H]+ C22H40NO+ Fatty acids 1.000 Fatty amides 1.000 N-acyl amines 0.998 Lipids and lipid-like molecules 0.990 Fatty Acyls 0.989 Fatty amides 0.984 N-acyl amines 0.987 N-acyl amines 0.987 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 334.311 946 15.771 731136982561899311 731118104272090490 12901 +1 C9H15NO6 [M + H]+ C9H16NO6+ Amino acids and Peptides 0.795 Small peptides 0.787 Aminoacids 0.775 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.995 Amino acids, peptides, and analogues 0.897 Amino acids and derivatives 0.897 Alpha amino acids 0.558 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acids; Carbonyl compounds; Alpha amino acids; Amines; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 234.098 946 15.771 731137040766256475 731118104221758838 12900 +1 C35H52N2O5 [M + H]+ C35H53N2O5+ Amino acids and Peptides 0.327 Oligopeptides 0.331 Open-chain polyketides 0.177 Organic acids and derivatives 0.979 Carboxylic acids and derivatives 0.959 Amino acids, peptides, and analogues 0.585 Amino acids and derivatives 0.578 Amino acids and derivatives 0.578 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; Carboxylic acid esters; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 581.396 946 15.772 731136985216893783 731118104309839230 12902 +1 C31H43NO3 [M + H]+ C31H44NO3+ Alkaloids 0.185 Lysine alkaloids 0.559 Piperidine alkaloids 0.812 Lipids and lipid-like molecules 0.762 Fatty Acyls 0.634 Fatty amides 0.620 N-acyl amines 0.688 N-acyl amines 0.688 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 478.332 946 15.775 731137010382718090 731118104389531014 12904 +1 C26H39NO4 [M + H]+ C26H40NO4+ Polyketides 0.695 Linear polyketides 0.640 Open-chain polyketides 0.548 Lipids and lipid-like molecules 0.629 Fatty Acyls 0.481 Fatty amides 0.562 N-acyl amines 0.621 N-acyl amines 0.621 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 430.295 947 15.776 731136983958602548 731118104431474058 12905 +1 C42H82NO8P [M + Na]+ C42H82NNaO8P+ Fatty acids 1.000 Glycerophospholipids 1.000 Glycerophosphocholines 0.999 Lipids and lipid-like molecules 0.991 Glycerophospholipids 0.999 Glycerophosphocholines 0.998 Phosphatidylcholines 0.994 Phosphatidylcholines 0.994 Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphocholines; Phosphatidylcholines; Carbonyl compounds; Glycerophosphocholines; Amines; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 782.569 947 15.778 731136984730354496 731118104511165842 12907 +1 C38H53N3O3 [M + H]+ C38H54N3O3+ Alkaloids 0.759 Pseudoalkaloids (transamidation) 0.686 Steroidal alkaloids 0.433 Organic oxygen compounds 0.998 Organooxygen compounds 0.996 Carbonyl compounds 0.708 Ketones 0.526 Ketones 0.526 Organic compounds; Organoheterocyclic compounds; Ketones; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 600.417 947 15.778 731136996835116026 731118104590857622 12908 +1 C35H68NO9P [M + H]+ C35H69NO9P+ Fatty acids 1.000 Glycerophospholipids 1.000 Glycerophosphocholines 0.945 Lipids and lipid-like molecules 0.990 Glycerophospholipids 0.999 Glycerophosphocholines 0.998 Phosphatidylcholines 0.992 Phosphatidylcholines 0.992 Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphocholines; Phosphatidylcholines; Carbonyl compounds; Glycerophosphocholines; Amines; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 678.471 947 15.780 731136986756203374 731118104641189274 12910 +1 C22H35NO [M + H]+ C22H36NO+ Fatty acids 0.997 Fatty amides 0.991 N-acyl amines 0.986 Lipids and lipid-like molecules 0.793 Fatty Acyls 0.746 Fatty amides 0.761 N-acyl amines 0.791 N-acyl amines 0.791 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 330.280 947 15.783 731136997661393938 731118104729269666 12912 +1 C22H35NO [M + Na]+ C22H35NNaO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.863 Lipids and lipid-like molecules 0.980 Fatty Acyls 0.973 Fatty amides 0.976 N-acyl amines 0.862 N-acyl amines 0.862 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 352.261 947 15.784 731136985170756432 731118104767018406 12913 +1 C48H74N2O4 [M + Na]+ C48H74N2NaO4+ Fatty acids 0.478 Linear polyketides 0.271 Open-chain polyketides 0.142 Lipids and lipid-like molecules 0.809 Fatty Acyls 0.637 Fatty amides 0.668 N-acyl amines 0.598 N-acyl amines 0.598 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 765.555 947 15.785 731136998122767387 731118104850904494 12915 +1 C20H39NO [M + H]+ C20H40NO+ Fatty acids 1.000 Fatty amides 1.000 N-acyl amines 0.943 Lipids and lipid-like molecules 0.968 Fatty Acyls 0.971 Fatty amides 0.967 N-acyl amines 0.921 N-acyl amines 0.921 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 310.311 947 15.787 731136993135739834 731118104930596278 12917 +1 C34H36O9 [M + H]+ C34H37O9+ Polyketides 0.466 Meroterpenoids 0.300 Tetraketide meroterpenoids 0.601 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.995 Dicarboxylic acids and derivatives 0.523 Dicarboxylic acids and derivatives 0.523 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Ketones; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Methyl esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 589.245 947 15.787 731137057392477671 731118104976733626 12918 +2 C20H40N2O8 [M + H]+ C20H41N2O8+ Amino acids and Peptides 0.673 Small peptides 0.194 Cyclic peptides 0.124 Organic acids and derivatives 0.976 Carboxylic acids and derivatives 0.942 Amino acids, peptides, and analogues 0.715 Amino acids and derivatives 0.705 N-acyl-alpha amino acids and derivatives 0.523 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Valine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 437.287 947 15.788 731137000643544117 731118105052231102 12919 +1 C48H74N2O4 [M + H]+ C48H75N2O4+ Amino acids and Peptides 0.300 Linear polyketides 0.184 Open-chain polyketides 0.203 Organic acids and derivatives 0.975 Carboxylic acids and derivatives 0.948 Amino acids, peptides, and analogues 0.532 Amino acids and derivatives 0.524 Amino acids and derivatives 0.524 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 743.573 947 15.788 731136995056731079 731118105131922882 12921 +1 C28H45N3O3 [M + H]+ C28H46N3O3+ Alkaloids 0.819 Pseudoalkaloids (transamidation) 0.842 Steroidal alkaloids 0.848 Lipids and lipid-like molecules 0.878 Steroids and steroid derivatives 0.971 Hydroxysteroids 0.608 Hydroxysteroids 0.608 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Dialkyl ethers; Cyclic alcohols and derivatives; Hydroxysteroids; Secondary alcohols; Carbonyl compounds; Azasteroids and derivatives; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 472.354 947 15.788 731137001947972698 731118105169671622 12923 +1 C26H39NO3 [M + Na]+ C26H39NNaO3+ Alkaloids 0.307 Lysine alkaloids 0.516 Piperidine alkaloids 0.801 Lipids and lipid-like molecules 0.710 Fatty Acyls 0.687 Fatty amides 0.649 N-acyl amines 0.745 N-acyl amines 0.745 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 436.283 947 15.790 731137000727430207 731118105329055182 12927 +1 C30H50N2O3 [M + H]+ C30H51N2O3+ Fatty acids 0.707 Fatty amides 0.234 Open-chain polyketides 0.091 Lipids and lipid-like molecules 0.680 Fatty Acyls 0.485 Fatty amides 0.534 N-acyl amines 0.504 N-acyl amines 0.504 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Amines; Tertiary amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 487.390 947 15.790 731137004078679156 731118105383581138 12928 +1 C28H46N2O3 [M + H]+ C28H47N2O3+ Fatty acids 0.927 Fatty amides 0.939 N-acyl amines 0.364 Lipids and lipid-like molecules 0.964 Fatty Acyls 0.963 Fatty amides 0.980 N-acyl amines 0.977 N-acyl amines 0.977 Organic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 459.358 947 15.791 731137014300198068 731118105463272918 12929 +1 C17H25NO [M + H]+ C17H26NO+ Alkaloids 0.597 Lysine alkaloids 0.772 Piperidine alkaloids 0.765 Benzenoids 0.947 Phenols 0.641 1-hydroxy-2-unsubstituted benzenoids 0.615 1-hydroxy-2-unsubstituted benzenoids 0.615 Organic compounds; Organoheterocyclic compounds; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 260.201 947 15.791 731137011800392865 731118105501021658 12931 +1 C34H50N2O2 [M + Na]+ C34H50N2NaO2+ Alkaloids 0.809 Tryptophan alkaloids 0.364 Isoquinoline alkaloids 0.164 Organic nitrogen compounds 1.000 Organonitrogen compounds 1.000 Amines 0.949 Aralkylamines 0.615 Aralkylamines 0.615 Organic compounds; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 541.377 947 15.791 731137012538590377 731118105538770398 12932 +1 C19H35NO [M + H]+ C19H36NO+ Fatty acids 0.959 Fatty amides 0.873 N-acyl amines 0.547 Lipids and lipid-like molecules 0.565 Fatty Acyls 0.511 Fatty Acyls 0.511 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 294.280 948 15.792 731137041101800807 731118105614267874 12933 +1 C23H40FNO4 [M + K]+ C23H40FKNO4+ Alkaloids 0.527 Pseudoalkaloids (transamidation) 0.170 Tropane alkaloids 0.049 Organohalogen compounds 0.994 Aryl halides 0.772 Aryl fluorides 0.841 Aryl fluorides 0.841 Organic compounds; Alcohols and polyols; Ethers; Organohalogen compounds; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Aryl fluorides; Dialkyl ethers; Organofluorides; Amines; Aryl halides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 452.256 948 15.793 731137013159347375 731118106646066662 12935 +1 C40H61NO7 [M + H]+ C40H62NO7+ Polyketides 0.588 Macrolides 0.546 Open-chain polyketides 0.329 Benzenoids 0.783 Phenol ethers 0.502 Phenol ethers 0.502 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alkyl aryl ethers; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 668.453 948 15.794 731137044004259179 731118106688009706 12936 +1 C38H57NO7 [M + H]+ C38H58NO7+ Polyketides 0.580 Macrolides 0.394 Open-chain polyketides 0.669 Benzenoids 0.849 Phenol ethers 0.653 Anisoles 0.636 Anisoles 0.636 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Anisoles; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 640.422 948 15.794 731137032566392110 731118106729952750 12937 +3 C31H54N4O7S [M + H]+ C31H55N4O7S+ Amino acids and Peptides 0.399 Oligopeptides 0.844 Lipopeptides 0.233 Organic acids and derivatives 0.996 Carboxylic acids and derivatives 0.989 Amino acids, peptides, and analogues 0.792 Peptides 0.698 Peptides 0.698 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Biotin and derivatives; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Imidazolidinones; N-acyl-alpha amino acids and derivatives; Thioethers; Carboxylic acids; Thienoimidazolidines; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; Dialkylthioethers; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 627.378 948 15.795 731137053454026197 731118106771895794 12938 +1 C34H50N2O2 [M + H]+ C34H51N2O2+ Alkaloids 0.525 Pseudoalkaloids (transamidation) 0.090 Steroidal alkaloids 0.140 Benzenoids 0.988 Phenol ethers 0.547 Phenol ethers 0.547 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Pyrrolidines; Ethers; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 519.395 948 15.797 731137048668325250 731118106809644534 12939 +1 C42H78NO8P [M + Na]+ C42H78NNaO8P+ Fatty acids 1.000 Glycerophospholipids 1.000 Glycerophosphocholines 0.999 Lipids and lipid-like molecules 0.984 Glycerophospholipids 0.999 Glycerophosphocholines 0.997 Phosphatidylcholines 0.991 Phosphatidylcholines 0.991 Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphocholines; Phosphatidylcholines; Carbonyl compounds; Glycerophosphocholines; Amines; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 778.539 948 15.797 731136997816583191 731118106851587578 12940 +1 C39H61N3O5 [M + H]+ C39H62N3O5+ Amino acids and Peptides 0.583 Oligopeptides 0.473 Open-chain polyketides 0.110 Organic acids and derivatives 0.993 Carboxylic acids and derivatives 0.989 Amino acids, peptides, and analogues 0.880 Amino acids and derivatives 0.871 Alpha amino acids and derivatives 0.612 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 652.469 948 15.799 731137001629205583 731118106901919230 12941 +4 C37H58O9 [M + K]+ C37H58KO9+ Polyketides 0.747 Macrolides 0.220 Open-chain polyketides 0.120 Lipids and lipid-like molecules 0.627 Lipids and lipid-like molecules 0.627 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Oxanes; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 685.372 948 15.800 731137097276114566 731118106939667970 12942 +1 C26H39NO3 [M + H]+ C26H40NO3+ Fatty acids 0.305 Fatty amides 0.449 Piperidine alkaloids 0.314 Lipids and lipid-like molecules 0.657 Fatty Acyls 0.704 Fatty amides 0.703 N-acyl amines 0.739 N-acyl amines 0.739 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 414.301 948 15.801 731137016338629834 731118106989999622 12943 +1 C18H33NO2 [M + H]+ C18H34NO2+ Terpenoids 0.285 Monoterpenoids 0.163 N-acyl ethanolamines (endocannabinoids) 0.052 Organic acids and derivatives 0.900 Carboxylic acids and derivatives 0.892 Amino acids, peptides, and analogues 0.651 Amino acids and derivatives 0.651 Amino acids and derivatives 0.651 Organic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 296.259 948 15.804 731137003034297457 731118107036136970 12944 +1 C21H37NOS [M + H]+ C21H38NOS+ Fatty acids 0.999 Fatty amides 0.992 Primary amides 0.873 Lipids and lipid-like molecules 0.907 Fatty Acyls 0.880 Fatty amides 0.795 Fatty amides 0.795 Organic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Sulfenyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 352.267 948 15.806 731137005588628607 731118107078080014 12945 +1 C42H78NO8P [M + H]+ C42H79NO8P+ Fatty acids 1.000 Glycerophospholipids 1.000 Glycerophosphocholines 0.999 Lipids and lipid-like molecules 0.991 Glycerophospholipids 0.999 Glycerophosphocholines 0.998 Phosphatidylcholines 0.994 Phosphatidylcholines 0.994 Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphocholines; Phosphatidylcholines; Carbonyl compounds; Glycerophosphocholines; Amines; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 756.554 948 15.807 731137049217779085 731118107124217362 12946 +1 C37H52N2O5 [M + H]+ C37H53N2O5+ Amino acids and Peptides 0.277 Macrolides 0.187 Open-chain polyketides 0.085 Lipids and lipid-like molecules 0.732 Fatty Acyls 0.471 Fatty amides 0.526 N-acyl amines 0.619 N-acyl amines 0.619 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 605.396 949 15.809 731137021363406044 731118107166160406 12947 +1 C24H28O8 [M + H]+ C24H29O8+ Shikimates and Phenylpropanoids 0.992 Lignans 0.980 Furanoid lignans 0.200 Lignans, neolignans and related compounds 0.575 Lignans, neolignans and related compounds 0.575 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Lignans, neolignans and related compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 445.186 949 15.809 731137015113893055 731118107245852186 12948 +1 C20H34O [M - H2O + H]+ C20H33+ Terpenoids 0.992 Diterpenoids 0.903 Labdane diterpenoids 0.449 Lipids and lipid-like molecules 0.938 Prenol lipids 0.951 Diterpenoids 0.791 Diterpenoids 0.791 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Diterpenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 273.258 949 15.814 731137050077611407 731118107329738274 12951 +1 C29H39NO3 [M + H]+ C29H40NO3+ Alkaloids 0.990 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 450.301 949 15.815 731137011229967510 731118107380069926 12952 +1 C37H54N2O5 [M + H]+ C37H55N2O5+ Amino acids and Peptides 0.912 Macrolides 0.537 Macrocyclic tetramic acids 0.312 Lipids and lipid-like molecules 0.569 Lipids and lipid-like molecules 0.569 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 607.411 949 15.815 731137037113017680 731118107417818666 12953 +1 C21H35NO [M + H]+ C21H36NO+ Fatty acids 0.999 Fatty amides 0.996 N-acyl amines 0.996 Lipids and lipid-like molecules 0.952 Fatty Acyls 0.941 Fatty amides 0.933 N-acyl amines 0.939 N-acyl amines 0.939 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 318.280 949 15.815 731137058235532785 731118107463956014 12954 +8 C17H26N8O6S [M + H]+ C17H27N8O6S+ Carbohydrates 0.792 Nucleosides 0.884 Purine nucleosides 0.772 Organic oxygen compounds 1.000 Organooxygen compounds 0.988 Carbohydrates and carbohydrate conjugates 0.440 Glycosyl compounds 0.486 Glycosylamines 0.565 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Pyrimidines and pyrimidine derivatives; Imidazoles; Alcohols and polyols; Purines and purine derivatives; Organic acids and derivatives; Organosulfonic acids and derivatives; Organonitrogen compounds; Nucleosides, nucleotides, and analogues; Organooxygen compounds; Organic sulfuric acids and derivatives; Sulfonyls; Aminopyrimidines and derivatives; Diazines; Secondary alcohols; Imidazopyrimidines; Carbonyl compounds; Glycosylamines; Benzene and substituted derivatives; Substituted imidazoles; N-substituted imidazoles; Amines; Primary amines; 6-aminopurines; Imidolactams; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 471.178 949 15.815 731137061137991167 731118107505899058 12955 +1 C33H43NO3 [M + H]+ C33H44NO3+ Alkaloids 0.277 Lysine alkaloids 0.463 Piperidine alkaloids 0.826 Organoheterocyclic compounds 0.980 Benzodioxoles 0.844 Benzodioxoles 0.844 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 502.332 949 15.817 731137087130093155 731118107547842102 12956 +1 C34H46O7 [M + Na]+ C34H46NaO7+ Terpenoids 0.409 Meroterpenoids 0.227 Simple coumarins 0.145 Organoheterocyclic compounds 0.596 Benzopyrans 0.612 1-benzopyrans 0.668 1-benzopyrans 0.668 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Benzopyrans; Alkyl aryl ethers; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 589.315 949 15.817 731137063939786241 731118107703031366 12960 +1 C34H49NO7 [M + H]+ C34H50NO7+ Polyketides 0.389 Linear polyketides 0.448 Open-chain polyketides 0.351 Organic acids and derivatives 0.967 Carboxylic acids and derivatives 0.919 Amino acids, peptides, and analogues 0.514 Amino acids and derivatives 0.515 Amino acids and derivatives 0.515 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 584.359 949 15.817 731137087927010926 731118107627533886 12958 +1 C22H26O5 [M + H]+ C22H27O5+ Shikimates and Phenylpropanoids 0.983 Lignans 0.324 Diarylether type diarylheptanoids 0.059 Organoheterocyclic compounds 0.796 Benzopyrans 0.496 1-benzopyrans 0.521 1-benzopyrans 0.521 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 371.186 949 15.817 731137119325570860 731118107585590842 12957 +1 C30H50N4O6 [M + Na]+ C30H50N4NaO6+ Alkaloids 0.456 Linear polyketides 0.645 Open-chain polyketides 0.390 Lipids and lipid-like molecules 0.508 Lipids and lipid-like molecules 0.508 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Pyrimidines and pyrimidine derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Diazines; Secondary alcohols; Carbonyl compounds; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 585.363 949 15.817 731137138489345979 731118107665282626 12959 +1 C36H53NO7 [M + H]+ C36H54NO7+ Alkaloids 0.453 Tyrosine alkaloids 0.892 Isoquinoline alkaloids 0.749 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Ethers 0.820 Alkyl aryl ethers 0.622 Alkyl aryl ethers 0.622 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Alcohols and polyols; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzenoids; Amines; Aralkylamines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 612.390 949 15.817 731137227668638244 731118107744974410 12961 +1 C42H61NO8 [M + H]+ C42H62NO8+ Polyketides 0.536 Macrolides 0.780 Open-chain polyketides 0.486 Organic oxygen compounds 0.999 Organooxygen compounds 0.998 Ethers 0.693 Alkyl aryl ethers 0.505 Alkyl aryl ethers 0.505 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 708.448 949 15.817 731137052585805238 731118107782723150 12962 +1 C30H41NO4 [M + H]+ C30H42NO4+ Amino acids and Peptides 0.435 Cyclic polyketides 0.144 3-Decalinoyltetramic acids 0.086 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.584 Alkyl aryl ethers 0.706 Alkyl aryl ethers 0.706 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Vinylogous acids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 480.311 949 15.817 731137098324690580 731118107824666194 12963 +1 C48H76N2O4 [M + H]+ C48H77N2O4+ Alkaloids 0.559 Pseudoalkaloids (transamidation) 0.614 Steroidal alkaloids 0.778 Lipids and lipid-like molecules 0.942 Steroids and steroid derivatives 0.961 Azasteroids and derivatives 0.562 Azasteroids and derivatives 0.562 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Oxazinanes; Ketones; Alcohols and polyols; Ethers; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Dialkyl ethers; Secondary alcohols; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Azasteroids and derivatives; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 745.588 949 15.817 731137053391111628 731118107862414934 12964 +1 C48H76N2O4 [M + Na]+ C48H76N2NaO4+ Fatty acids 0.926 Spingolipids 0.215 Steroidal alkaloids 0.088 Lipids and lipid-like molecules 0.932 Fatty Acyls 0.766 Fatty amides 0.848 N-acyl amines 0.805 N-acyl amines 0.805 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 767.570 949 15.818 731137229568657968 731118107900163674 12965 +1 C25H39NO3 [M + Na]+ C25H39NNaO3+ Fatty acids 0.545 Pseudoalkaloids (transamidation) 0.186 Open-chain polyketides 0.106 Lipids and lipid-like molecules 0.667 Lipids and lipid-like molecules 0.667 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Dialkyl ethers; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 424.283 949 15.819 731137099490707108 731118107937912414 12966 +1 C40H57NO8 [M + H]+ C40H58NO8+ Polyketides 0.753 Macrolides 0.906 Open-chain polyketides 0.678 Benzenoids 0.645 Benzene and substituted derivatives 0.546 Benzene and substituted derivatives 0.546 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 680.416 949 15.820 731137026899887347 731118107979855458 12967 +1 C25H39NO3 [M + H]+ C25H40NO3+ Alkaloids 0.978 Lysine alkaloids 0.912 Piperidine alkaloids 0.979 Organoheterocyclic compounds 0.990 Piperidines 0.959 N-acylpiperidines 0.725 N-acylpiperidines 0.725 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 402.301 949 15.821 731137016703534289 731118108067935850 12969 +1 C23H39NO [M + H]+ C23H40NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.997 Lipids and lipid-like molecules 0.941 Fatty Acyls 0.930 Fatty amides 0.919 N-acyl amines 0.923 N-acyl amines 0.923 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 346.311 949 15.822 731137018012157141 731118108114073198 12970 +1 C22H38N6O4 [M + H]+ C22H39N6O4+ Amino acids and Peptides 0.499 Small peptides 0.364 Tripeptides 0.758 Organic acids and derivatives 0.971 Carboxylic acids and derivatives 0.944 Amino acids, peptides, and analogues 0.840 Amino acids and derivatives 0.832 Alpha amino acids and derivatives 0.652 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Tertiary amines; Tertiary alkylarylamines; Dialkylarylamines; Fatty Acyls; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 451.304 949 15.823 731137026593703144 731118108189570674 12971 +1 C29H37NO3 [M + H]+ C29H38NO3+ Alkaloids 0.992 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 448.284 950 15.827 731137044213974389 731118108265068150 12973 +1 C47H76N2O4 [M + H]+ C47H77N2O4+ Fatty acids 0.186 Pseudoalkaloids (transamidation) 0.164 Steroidal alkaloids 0.158 Organic acids and derivatives 0.897 Carboxylic acids and derivatives 0.877 Amino acids, peptides, and analogues 0.608 Amino acids and derivatives 0.596 Amino acids and derivatives 0.596 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Ketones; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 733.588 950 15.829 731137231611284027 731118108307011194 12975 +1 C19H38FNO2 [M + Na]+ C19H38FNNaO2+ Fatty acids 0.916 Fatty amides 0.610 N-acyl amines 0.205 Lipids and lipid-like molecules 0.717 Fatty Acyls 0.740 Fatty amides 0.756 N-acyl amines 0.732 N-acyl amines 0.732 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Alkyl fluorides; Carboxylic acid derivatives; N-acyl amines; Organofluorides; Tertiary carboxylic acid amides; Carbonyl compounds; Alkyl halides; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 354.277 950 15.829 731137027998795017 731118108344759934 12976 +1 C22H37NO [M + H]+ C22H38NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.996 Lipids and lipid-like molecules 0.951 Fatty Acyls 0.945 Fatty amides 0.947 N-acyl amines 0.939 N-acyl amines 0.939 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 332.295 950 15.829 731137028938319119 731118108386702978 12977 +1 C37H59NO6 [M + Na]+ C37H59NNaO6+ Polyketides 0.418 Linear polyketides 0.710 Open-chain polyketides 0.489 Lipids and lipid-like molecules 0.541 Lipids and lipid-like molecules 0.541 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Cyclic ketones; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 636.424 950 15.835 731137080079468068 731118108466394762 12979 +1 C25H32O8 [M + K]+ C25H32KO8+ Shikimates and Phenylpropanoids 0.486 Lignans 0.437 Dibenzocyclooctadienes lignans 0.359 Benzenoids 0.928 Phenol ethers 0.675 Anisoles 0.585 Anisoles 0.585 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 499.174 950 15.836 731137031031276840 731118108508337806 12980 +1 C36H44O13 [M + H]+ C36H45O13+ Polyketides 0.702 Triterpenoids 0.555 Limonoids 0.478 Organoheterocyclic compounds 0.919 Naphthopyrans 0.514 Naphthopyrans 0.514 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Naphthalenes; Lactones; Pyrans; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Delta valerolactones; Naphthopyrans; Carbonyl compounds; Oxanes; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 685.287 950 15.839 731137506568885171 731118108629972630 12982 +1 C42H80NO8P [M + H]+ C42H81NO8P+ Fatty acids 0.998 Glycerophospholipids 1.000 Glycerophosphocholines 0.995 Lipids and lipid-like molecules 0.986 Glycerophospholipids 0.999 Glycerophosphocholines 0.993 Phosphatidylcholines 0.984 Phosphatidylcholines 0.984 Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphocholines; Phosphatidylcholines; Carbonyl compounds; Glycerophosphocholines; Amines; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 758.570 951 15.843 731137031291323692 731118108722247326 12985 +1 C9H15NO6 [M + H]+ C9H16NO6+ Amino acids and Peptides 0.842 Small peptides 0.870 Aminoacids 0.889 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.979 Amino acids and derivatives 0.979 Alpha amino acids 0.784 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acids; Carbonyl compounds; Trialkylamines; Alpha amino acids; Amines; Tertiary amines; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 234.098 951 15.845 731137034906813754 731118108776773282 12986 +1 C35H48O8 [M + Na]+ C35H48NaO8+ Polyketides 0.638 Sesquiterpenoids 0.079 Azaphilones 0.059 Organic acids and derivatives 0.972 Carboxylic acids and derivatives 0.933 Carboxylic acid derivatives 0.912 Carboxylic acid esters 0.877 Carboxylic acid esters 0.877 Organic compounds; Organoheterocyclic compounds; Ketones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 619.325 951 15.846 731137051822441894 731118108822910630 12987 +1 C18H35NO [M + H]+ C18H36NO+ Fatty acids 0.995 Fatty amides 0.987 Primary amides 0.726 Lipids and lipid-like molecules 0.767 Fatty Acyls 0.747 Fatty amides 0.776 N-acyl amines 0.710 N-acyl amines 0.710 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 282.280 951 15.848 731137047951099264 731118108864853674 12988 +4 C36H34N8O7S [M + K]+ C36H34KN8O7S+ Amino acids and Peptides 0.440 Tryptophan alkaloids 0.144 Cyclamides 0.074 Benzenoids 0.989 Benzene and substituted derivatives 0.930 Benzenesulfonamides 0.515 Benzenesulfonamides 0.515 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Benzenesulfonamides; Organic acids and derivatives; Carboxylic acids and derivatives; Organosulfonic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid derivatives; Sulfonyls; Organosulfonamides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Aminosulfonyl compounds; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic sulfonic acids and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 761.189 951 15.848 731137073859315218 731118108906796718 12989 +1 C40H84NO8P [M + Na]+ C40H84NNaO8P+ Fatty acids 0.999 Glycerophospholipids 1.000 Glycerophosphocholines 0.992 Lipids and lipid-like molecules 0.978 Glycerophospholipids 0.997 Glycerophosphocholines 0.985 Phosphatidylcholines 0.976 Phosphatidylcholines 0.976 Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphocholines; Phosphatidylcholines; Carbonyl compounds; Glycerophosphocholines; Amines; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 760.580 951 15.849 731137053298836932 731118108990682806 12991 +1 C10H25NO3Si [M + H]+ C10H26NO3Si+ Fatty acids 0.803 Fatty amides 0.130 N-acyl amines 0.081 Organic nitrogen compounds 0.976 Organonitrogen compounds 0.971 Amines 0.970 Alkanolamines 0.802 1,2-aminoalcohols 0.772 Organic compounds; Alcohols and polyols; Organonitrogen compounds; Organooxygen compounds; Secondary alcohols; 1,2-aminoalcohols; Dialkylamines; Amines; Secondary amines; Alkanolamines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 236.168 951 15.851 731137080926717488 731118109078763198 12993 +1 C44H82NO8P [M + H]+ C44H83NO8P+ Fatty acids 0.998 Glycerophospholipids 1.000 Glycerophosphocholines 0.996 Lipids and lipid-like molecules 0.987 Glycerophospholipids 0.999 Glycerophosphocholines 0.993 Phosphatidylcholines 0.984 Phosphatidylcholines 0.984 Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphocholines; Phosphatidylcholines; Carbonyl compounds; Glycerophosphocholines; Amines; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 784.585 951 15.852 731137098270164626 731118109120706242 12994 +1 C20H35NO [M + H]+ C20H36NO+ Fatty acids 0.998 Fatty amides 0.996 N-acyl amines 0.994 Lipids and lipid-like molecules 0.917 Fatty Acyls 0.916 Fatty amides 0.914 N-acyl amines 0.942 N-acyl amines 0.942 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 306.280 951 15.853 731137099142579871 731118109162649286 12995 +1 C34H40O9 [M + K]+ C34H40KO9+ Polyketides 0.578 Steroids 0.277 Open-chain polyketides 0.117 Lipids and lipid-like molecules 0.757 Steroids and steroid derivatives 0.574 Steroids and steroid derivatives 0.574 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 631.232 951 15.853 731137105807329002 731118109204592330 12996 +1 C30H48N2O3 [M + H]+ C30H49N2O3+ Alkaloids 0.458 Lysine alkaloids 0.323 Piperidine alkaloids 0.666 Lipids and lipid-like molecules 0.880 Fatty Acyls 0.878 Fatty amides 0.904 N-acyl amines 0.875 N-acyl amines 0.875 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 485.374 951 15.853 731137144118102017 731118109242341070 12997 +1 C36H38O9 [M + Na]+ C36H38NaO9+ Polyketides 0.447 Isoflavonoids 0.157 Isoflavones 0.150 Benzenoids 0.934 Phenol ethers 0.619 Anisoles 0.633 Anisoles 0.633 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 637.240 951 15.854 731137082164037186 731118109288478418 12998 +1 C32H39N3O8 [M + Na]+ C32H39N3NaO8+ Alkaloids 0.632 Tryptophan alkaloids 0.179 Aspidosperma type 0.070 Organic acids and derivatives 0.947 Carboxylic acids and derivatives 0.883 Carboxylic acid derivatives 0.634 Carboxylic acid esters 0.501 Carboxylic acid esters 0.501 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 616.262 951 15.855 731137051436565918 731118109330421462 12999 +1 C34H40O9 [M + Na]+ C34H40NaO9+ Polyketides 0.540 Lignans 0.254 Dibenzylbutane lignans 0.111 Benzenoids 0.823 Phenol ethers 0.590 Anisoles 0.587 Anisoles 0.587 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 615.258 951 15.855 731137074467489308 731118109380753114 13000 +1 C21H37NO [M + H]+ C21H38NO+ Fatty acids 1.000 Fatty amides 0.998 N-acyl amines 0.997 Lipids and lipid-like molecules 0.982 Fatty Acyls 0.981 Fatty amides 0.973 N-acyl amines 0.978 N-acyl amines 0.978 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 320.295 951 15.855 731137052195734961 731118109435279070 13001 +1 C39H74NO8P [M + H]+ C39H75NO8P+ Fatty acids 0.999 Glycerophospholipids 0.999 Glycerophosphoethanolamines 0.993 Lipids and lipid-like molecules 0.986 Glycerophospholipids 0.999 Glycerophosphoethanolamines 0.988 Phosphatidylethanolamines 0.951 Phosphatidylethanolamines 0.951 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Amino acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Monoalkylamines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphoethanolamines; Phosphatidylethanolamines; Carbonyl compounds; Glycerophosphoethanolamines; Amines; Primary amines; Alkyl phosphates; Dialkyl phosphates; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 716.523 951 15.856 731137053080733122 731118109481416418 13002 +1 C27H39NO3 [M + H]+ C27H40NO3+ Alkaloids 0.994 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 426.301 951 15.856 731137056125797855 731118109527553766 13003 +3 C29H52N8O4 [M + K]+ C29H52KN8O4+ Alkaloids 0.780 Tryptophan alkaloids 0.098 Other indole diketopiperazine alkaloids 0.042 Organic acids and derivatives 0.877 Carboxylic acids and derivatives 0.772 Amino acids, peptides, and analogues 0.699 Amino acids and derivatives 0.698 Amino acids and derivatives 0.698 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Diazines; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Imidolactams; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 615.373 951 15.857 731137081404868154 731118109695325942 13007 +1 C34H44O7 [M + H]+ C34H45O7+ Polyketides 0.675 Meroterpenoids 0.228 Prenyl quinone meroterpenoids 0.133 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.767 Alkyl aryl ethers 0.663 Alkyl aryl ethers 0.663 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alkyl aryl ethers; Ethers; Prenol lipids; Organic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 565.317 951 15.857 731137084835808845 731118109573691114 13004 +1 C35H48O8 [M + H]+ C35H49O8+ Polyketides 0.660 Linear polyketides 0.293 Open-chain polyketides 0.235 Lipids and lipid-like molecules 0.680 Lipids and lipid-like molecules 0.680 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 597.343 951 15.857 731137121615660873 731118109611439854 13005 +1 C35H51NO8 [M + H]+ C35H52NO8+ Polyketides 0.850 Linear polyketides 0.931 Open-chain polyketides 0.891 Organic acids and derivatives 0.970 Carboxylic acids and derivatives 0.899 Carboxylic acid derivatives 0.803 Carboxylic acid esters 0.530 Carboxylic acid esters 0.530 Organic compounds; Organoheterocyclic compounds; Lactones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Dialkyl ethers; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 614.369 951 15.857 731137181703260340 731118109653382898 13006 +4 C34H37N5O5 [M + H]+ C34H38N5O5+ Alkaloids 0.962 Tryptophan alkaloids 0.019 Pyrrole alkaloids 0.009 Organoheterocyclic compounds 1.000 Tetrapyrroles and derivatives 1.000 Tetrapyrroles and derivatives 1.000 Organic compounds; Organoheterocyclic compounds; Pyrroles; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Tetrapyrroles and derivatives; Carbonyl compounds; Substituted pyrroles; Methyl esters; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 596.285 951 15.857 731137233188342345 731118109741463290 13008 +1 C32H39N3O8 [M + H]+ C32H40N3O8+ Alkaloids 0.943 Tryptophan alkaloids 0.047 Pyrrole alkaloids 0.004 Organoheterocyclic compounds 0.999 Tetrapyrroles and derivatives 1.000 Chlorins 0.516 Chlorins 0.516 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Pyrroles; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Chlorins; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Tetrapyrroles and derivatives; Carbonyl compounds; Substituted pyrroles; Methyl esters; Fatty Acyls; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 594.280 951 15.857 731137086626776664 731118109779212030 13009 +2 C32H43NO7 [M + K]+ C32H43KNO7+ Alkaloids 0.928 Tryptophan alkaloids 0.228 Pyrrole alkaloids 0.031 Organoheterocyclic compounds 0.994 Tetrapyrroles and derivatives 0.997 Tetrapyrroles and derivatives 0.997 Organic compounds; Organoheterocyclic compounds; Pyrroles; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Tetrapyrroles and derivatives; Carbonyl compounds; Substituted pyrroles; Methyl esters; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 592.269 951 15.857 731137099683645101 731118109825349378 13010 +1 C34H38O9 [M + H]+ C34H39O9+ Polyketides 0.663 Meroterpenoids 0.510 Tetraketide meroterpenoids 0.827 Benzenoids 0.606 Benzenoids 0.606 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Ketones; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Methyl esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 591.261 951 15.858 731137183070603484 731118109871486726 13011 +4 C30H43FN4O5 [M + K]+ C30H43FKN4O5+ Amino acids and Peptides 0.705 Oligopeptides 0.325 Erythromycins 0.073 Organic acids and derivatives 0.993 Carboxylic acids and derivatives 0.987 Amino acids, peptides, and analogues 0.705 Amino acids and derivatives 0.693 Amino acids and derivatives 0.693 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Aryl fluorides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Organofluorides; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Aryl halides; Fatty Acyls; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 597.287 951 15.858 731137237747550823 731118109930206986 13012 +1 C37H55NO8 [M + H]+ C37H56NO8+ Polyketides 0.951 Linear polyketides 0.917 Open-chain polyketides 0.939 Lipids and lipid-like molecules 0.556 Lipids and lipid-like molecules 0.556 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Dialkyl ethers; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 642.401 951 15.858 731137121108150078 731118109972150030 13013 +1 C34H40O9 [M + H]+ C34H41O9+ Terpenoids 0.867 Triterpenoids 0.920 Limonoids 0.464 Lipids and lipid-like molecules 0.899 Prenol lipids 0.649 Triterpenoids 0.630 Limonoids 0.615 Limonoids 0.615 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Furans; Ketones; Alcohols and polyols; Steroids and steroid derivatives; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Oxosteroids; Carboxylic acid esters; Triterpenoids; Carbonyl compounds; Limonoids; Methyl esters; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 593.277 951 15.858 731137106595858165 731118110030870290 13014 +1 C22H41NO2 [M + H]+ C22H42NO2+ Fatty acids 1.000 Fatty amides 0.997 N-acyl ethanolamines (endocannabinoids) 0.995 Lipids and lipid-like molecules 0.913 Fatty Acyls 0.917 Fatty amides 0.899 N-acyl amines 0.882 N-acyl amines 0.882 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acylethanolamines; Secondary carboxylic acid amides; Carbonyl compounds; 1,2-aminoalcohols; Amines; Alkanolamines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 352.321 952 15.859 731137107107563264 731118110077007638 13015 +1 C36H32O8 [M + H]+ C36H33O8+ Shikimates and Phenylpropanoids 0.583 Naphthalenes 0.379 Bisnaphthalenes 0.322 Benzenoids 0.995 Phenol ethers 0.566 Phenol ethers 0.566 Organic compounds; Ketones; Alkyl aryl ethers; Phenols; Ethers; Organic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 593.220 952 15.859 731137134601226152 731118110118950682 13016 +1 C36H38N2O6 [M + H]+ C36H39N2O6+ Alkaloids 0.935 Tryptophan alkaloids 0.156 Pyrrole alkaloids 0.008 Organoheterocyclic compounds 0.997 Tetrapyrroles and derivatives 0.999 Tetrapyrroles and derivatives 0.999 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Pyrroles; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Tetrapyrroles and derivatives; Carbonyl compounds; Substituted pyrroles; Methyl esters; Fatty Acyls; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 595.282 952 15.861 731137101474612927 731118110198642466 13018 +3 C27H50N4O3 [M + Na]+ C27H50N4NaO3+ Alkaloids 0.393 Small peptides 0.263 Dipeptides 0.055 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.991 Amino acids, peptides, and analogues 0.950 Amino acids and derivatives 0.946 Carbamate esters 0.550 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Carbamate esters; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Tertiary amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 501.376 952 15.862 731137102032455382 731118110236391206 13019 +1 C35H40O11 [M + H]+ C35H41O11+ Polyketides 0.752 Meroterpenoids 0.382 Tetraketide meroterpenoids 0.811 Organoheterocyclic compounds 0.864 Lactones 0.827 Delta valerolactones 0.544 Delta valerolactones 0.544 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Pyrans; Ketones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Delta valerolactones; Carbonyl compounds; Oxanes; Methyl esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 637.266 952 15.862 731137141127563221 731118110282528554 13020 +1 C34H40O10 [M + H]+ C34H41O10+ Polyketides 0.482 Meroterpenoids 0.438 Tetraketide meroterpenoids 0.776 Lipids and lipid-like molecules 0.793 Steroids and steroid derivatives 0.536 Steroids and steroid derivatives 0.536 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Ketones; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Methyl esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 609.271 952 15.864 731137224208337433 731118110324471598 13021 +1 C34H40O11 [M + H]+ C34H41O11+ Polyketides 0.561 Triterpenoids 0.317 Tetraketide meroterpenoids 0.638 Organic acids and derivatives 0.996 Carboxylic acids and derivatives 0.989 Dicarboxylic acids and derivatives 0.557 Dicarboxylic acids and derivatives 0.557 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Ketones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Methyl esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 625.266 952 15.864 731137162765977670 731118110362220338 13022 +2 C34H38O11 [M + H]+ C34H39O11+ Polyketides 0.726 Aromatic polyketides 0.536 Depsides and depsidones 0.787 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.676 Alkyl aryl ethers 0.610 Alkyl aryl ethers 0.610 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Methyl esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 623.250 952 15.865 731137286850268273 731118110404163382 13023 +2 C44H76N8O3 [M + H]+ C44H77N8O3+ Alkaloids 0.317 Ornithine alkaloids 0.234 Polyamines 0.157 Organic acids and derivatives 0.877 Carboxylic acids and derivatives 0.879 Amino acids, peptides, and analogues 0.691 Amino acids and derivatives 0.684 Amino acids and derivatives 0.684 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 765.614 952 15.866 731137122697791317 731118110517409602 13026 +1 C23H37NO [M + H]+ C23H38NO+ Fatty acids 0.898 Fatty amides 0.762 N-acyl amines 0.865 Organoheterocyclic compounds 0.785 Piperidines 0.694 N-acylpiperidines 0.777 N-acylpiperidines 0.777 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 344.295 952 15.866 731138038406638009 731118110479660862 13025 +1 C21H39NO2 [M + H]+ C21H40NO2+ Fatty acids 1.000 Fatty amides 0.998 N-acyl ethanolamines (endocannabinoids) 0.904 Lipids and lipid-like molecules 0.976 Fatty Acyls 0.974 Fatty amides 0.965 N-acyl amines 0.952 N-acyl amines 0.952 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acylethanolamines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 338.306 952 15.868 731137183905270017 731118110597101386 13028 +1 C34H38O10 [M + H]+ C34H39O10+ Polyketides 0.578 Triterpenoids 0.190 Tetraketide meroterpenoids 0.302 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbonyl compounds 0.973 Ketones 0.800 Cyclohexenones 0.510 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Ketones; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Methyl esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 607.255 952 15.869 731137295951908052 731118110634850126 13029 +1 C20H37NO [M + H]+ C20H38NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.997 Lipids and lipid-like molecules 0.989 Fatty Acyls 0.990 Fatty amides 0.984 N-acyl amines 0.984 N-acyl amines 0.984 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 308.295 952 15.869 731137296971123953 731118110676793170 13030 +1 C42H80NO8P [M + Na]+ C42H80NNaO8P+ Fatty acids 0.999 Glycerophospholipids 1.000 Glycerophosphocholines 0.998 Lipids and lipid-like molecules 0.990 Glycerophospholipids 0.999 Glycerophosphocholines 0.997 Phosphatidylcholines 0.993 Phosphatidylcholines 0.993 Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphocholines; Phosphatidylcholines; Carbonyl compounds; Glycerophosphocholines; Amines; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 780.554 952 15.870 731137297633823993 731118110760679258 13032 +1 C25H35NO8 [M + H]+ C25H36NO8+ Alkaloids 0.503 Tyrosine alkaloids 0.760 Isoquinoline alkaloids 0.250 Benzenoids 0.981 Phenol ethers 0.922 Anisoles 0.894 Anisoles 0.894 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 478.244 952 15.870 731137372388904785 731118110798427998 13033 +1 C25H32O8 [M + Na]+ C25H32NaO8+ Polyketides 0.760 Aromatic polyketides 0.446 Depsides and depsidones 0.572 Benzenoids 0.956 Phenol ethers 0.684 Anisoles 0.697 Anisoles 0.697 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 483.199 952 15.870 731137247671274189 731118110924257122 13034 +1 C43H85NO10 [M + Na]+ C43H85NNaO10+ Fatty acids 1.000 Glycerolipids 0.918 Glycerophosphoserines 0.299 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.983 Amino acids and derivatives 0.984 Alpha amino acids 0.992 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Glycerolipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Amino acids and derivatives; Monoalkylamines; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Tricarboxylic acids and derivatives; Alpha amino acids; Amines; Primary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 798.609 952 15.875 731137109498316547 731118110987171686 13037 +2 C25H46N4O2 [M + Na]+ C25H46N4NaO2+ Alkaloids 0.348 Guanidine alkaloids 0.053 Imidazole alkaloids 0.045 Organic acids and derivatives 0.912 Organic carbonic acids and derivatives 0.576 Ureas 0.572 Ureas 0.572 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Organic carbonic acids and derivatives; Ureas; Carbonyl compounds; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 457.350 953 15.877 731137123301771104 731118111033309034 13038 +1 C25H47NO2 [M + Na]+ C25H47NNaO2+ Fatty acids 0.999 Fatty amides 0.978 N-acyl ethanolamines (endocannabinoids) 0.886 Lipids and lipid-like molecules 0.902 Fatty Acyls 0.875 Fatty amides 0.874 N-acyl amines 0.783 N-acyl amines 0.783 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 416.351 953 15.877 731137123868002147 731118111071057774 13039 +1 C25H47NO2 [M + H]+ C25H48NO2+ Fatty acids 1.000 Fatty amides 0.987 N-acyl amines 0.628 Lipids and lipid-like molecules 0.954 Fatty Acyls 0.926 Fatty amides 0.917 N-acyl amines 0.927 N-acyl amines 0.927 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 394.369 953 15.877 731137125847713662 731118111113000818 13040 +1 C42H86O13 [M + H]+ C42H87O13+ Fatty acids 0.857 Fatty acyls 0.919 Fatty alcohols 0.815 Lipids and lipid-like molecules 0.751 Fatty Acyls 0.705 Fatty alcohols 0.503 Fatty alcohols 0.503 Organic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Primary alcohols; Organooxygen compounds; Fatty alcohols; Monosaccharides; Secondary alcohols; Oxanes; Polyols; Fatty Acyls; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 799.613 953 15.878 731137115911407375 731118111150749558 13041 +1 C22H39NO [M + H]+ C22H40NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.977 Lipids and lipid-like molecules 0.966 Fatty Acyls 0.962 Fatty amides 0.961 N-acyl amines 0.936 N-acyl amines 0.936 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 334.311 953 15.881 731137117178087195 731118111192692602 13042 +1 C25H40N2O3 [M + H]+ C25H41N2O3+ Alkaloids 0.645 Ornithine alkaloids 0.130 Polyamines 0.058 Organic acids and derivatives 0.940 Carboxylic acids and derivatives 0.908 Amino acids, peptides, and analogues 0.636 Amino acids and derivatives 0.633 Amino acids and derivatives 0.633 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 417.310 953 15.883 731137130356590470 731118111268190082 13044 +1 C28H39NO3 [M + K]+ C28H39KNO3+ Alkaloids 0.948 Tyrosine alkaloids 0.910 Isoquinoline alkaloids 0.786 Benzenoids 0.858 Phenols 0.719 1-hydroxy-2-unsubstituted benzenoids 0.734 1-hydroxy-2-unsubstituted benzenoids 0.734 Organic compounds; Alcohols and polyols; Phenols; Piperidines; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzenoids; Amines; Aralkylamines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 476.256 953 15.883 731137131770070930 731118111377241990 13045 +1 C28H45N3O3 [M + H]+ C28H46N3O3+ Alkaloids 0.832 Pseudoalkaloids (transamidation) 0.877 Steroidal alkaloids 0.879 Lipids and lipid-like molecules 0.887 Steroids and steroid derivatives 0.968 Hydroxysteroids 0.619 Hydroxysteroids 0.619 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Cyclic alcohols and derivatives; Hydroxysteroids; Secondary alcohols; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Azasteroids and derivatives; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 472.354 953 15.885 731137118742562593 731118111419185034 13048 +1 C26H39NO3 [M + H]+ C26H40NO3+ Fatty acids 0.235 Fatty amides 0.423 N-acyl amines 0.194 Lipids and lipid-like molecules 0.563 Fatty Acyls 0.616 Fatty amides 0.644 N-acyl amines 0.659 N-acyl amines 0.659 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 414.301 953 15.885 731137120093128503 731118111456933774 13049 +1 C31H43NO3 [M + H]+ C31H44NO3+ Alkaloids 0.284 Lysine alkaloids 0.593 Piperidine alkaloids 0.853 Lipids and lipid-like molecules 0.811 Fatty Acyls 0.741 Fatty amides 0.741 N-acyl amines 0.757 N-acyl amines 0.757 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 478.332 953 15.887 731137146240419862 731118111494682514 13050 +1 C32H50N2O3 [M + H]+ C32H51N2O3+ Fatty acids 0.219 Fatty amides 0.093 Simple coumarins 0.046 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.876 Alkyl aryl ethers 0.801 Alkyl aryl ethers 0.801 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 511.390 953 15.887 731137249973947120 731118111574374298 13052 +1 C23H40FNO4 [M + K]+ C23H40FKNO4+ Alkaloids 0.523 Pseudoalkaloids (transamidation) 0.171 Tropane alkaloids 0.051 Organohalogen compounds 0.993 Aryl halides 0.753 Aryl fluorides 0.825 Aryl fluorides 0.825 Organic compounds; Alcohols and polyols; Ethers; Organohalogen compounds; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Aryl fluorides; Dialkyl ethers; Organofluorides; Amines; Aryl halides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 452.256 953 15.888 731137132420188061 731118111616317342 13053 +1 C30H50N2O3 [M + H]+ C30H51N2O3+ Alkaloids 0.283 Ornithine alkaloids 0.042 Chalcones 0.042 Organic acids and derivatives 0.694 Carboxylic acids and derivatives 0.746 Amino acids, peptides, and analogues 0.542 Amino acids and derivatives 0.540 Amino acids and derivatives 0.540 Organic compounds; Amino acids, peptides, and analogues; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 487.390 953 15.888 731137141349861349 731118111654066082 13054 +1 C28H46N2O3 [M + H]+ C28H47N2O3+ Alkaloids 0.575 Pseudoalkaloids (transamidation) 0.479 Steroidal alkaloids 0.235 Organic acids and derivatives 0.772 Carboxylic acids and derivatives 0.784 Amino acids, peptides, and analogues 0.694 Amino acids and derivatives 0.695 Amino acids and derivatives 0.695 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 459.359 953 15.890 731137125138876264 731118111830226862 13057 +1 C21H35NO [M + H]+ C21H36NO+ Fatty acids 0.970 Fatty amides 0.927 N-acyl amines 0.959 Lipids and lipid-like molecules 0.746 Fatty Acyls 0.683 Fatty amides 0.631 N-acyl amines 0.712 N-acyl amines 0.712 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 318.280 953 15.891 731137126111954817 731118111880558514 13059 +1 C30H46N2O3 [M + H]+ C30H47N2O3+ Alkaloids 0.214 Fatty amides 0.084 N-acyl amines 0.048 Lipids and lipid-like molecules 0.822 Fatty Acyls 0.716 Fatty amides 0.780 N-acyl amines 0.784 N-acyl amines 0.784 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 483.359 953 15.891 731137177118886022 731118111918307254 13060 +1 C28H39NO3 [M + Na]+ C28H39NNaO3+ Alkaloids 0.783 Pseudoalkaloids (transamidation) 0.715 Steroidal alkaloids 0.611 Lipids and lipid-like molecules 0.541 Steroids and steroid derivatives 0.639 Steroids and steroid derivatives 0.639 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Steroids and steroid derivatives; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 460.283 954 15.892 731137163755833427 731118111956055994 13061 +1 C30H39NO3 [M + H]+ C30H40NO3+ Alkaloids 0.228 Lysine alkaloids 0.402 Piperidine alkaloids 0.656 Lipids and lipid-like molecules 0.492 Fatty Acyls 0.373 Fatty amides 0.407 N-acyl amines 0.510 N-acyl amines 0.510 Organic compounds; Organoheterocyclic compounds; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 462.301 954 15.893 731137170076649570 731118112035747774 13062 +1 C19H35NO [M + H]+ C19H36NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.996 Lipids and lipid-like molecules 0.977 Fatty Acyls 0.979 Fatty amides 0.971 N-acyl amines 0.974 N-acyl amines 0.974 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 294.280 954 15.896 731137132898338724 731118112073496514 13064 +1 C41H74NO8P [M + H]+ C41H75NO8P+ Fatty acids 0.999 Glycerophospholipids 1.000 Glycerophosphoethanolamines 0.989 Lipids and lipid-like molecules 0.990 Glycerophospholipids 0.999 Glycerophosphoethanolamines 0.988 Phosphatidylethanolamines 0.970 Phosphatidylethanolamines 0.970 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Amino acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Monoalkylamines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphoethanolamines; Phosphatidylethanolamines; Carbonyl compounds; Glycerophosphoethanolamines; Amines; Primary amines; Alkyl phosphates; Dialkyl phosphates; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 740.522 954 15.898 731137170953259129 731118112161576906 13066 +1 C28H39NO3 [M + H]+ C28H40NO3+ Alkaloids 0.235 Lysine alkaloids 0.393 Piperidine alkaloids 0.696 Lipids and lipid-like molecules 0.822 Fatty Acyls 0.814 Fatty amides 0.830 N-acyl amines 0.824 N-acyl amines 0.824 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 438.301 954 15.899 731137141177894876 731118112203519950 13067 +1 C36H44O13 [M + Na]+ C36H44NaO13+ Polyketides 0.755 Triterpenoids 0.362 Depsides and depsidones 0.621 Benzenoids 0.702 Benzenoids 0.702 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Oxanes; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 707.269 954 15.900 731137199839431074 731118112245462994 13068 +2 C25H49N5O [M + H]+ C25H50N5O+ Alkaloids 0.893 Ornithine alkaloids 0.458 Tropane alkaloids 0.199 Organic nitrogen compounds 1.000 Organonitrogen compounds 1.000 Amines 0.947 Tertiary amines 0.882 Dialkylarylamines 0.507 Organic compounds; Organoheterocyclic compounds; Pyrrolidines; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Dialkylarylamines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 436.401 954 15.900 731137141869955058 731118112287406038 13069 +1 C34H57NO8 [M + H]+ C34H58NO8+ Polyketides 0.830 Macrolides 0.824 Open-chain polyketides 0.314 Benzenoids 0.509 Benzenoids 0.509 Organic compounds; Organoheterocyclic compounds; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Secondary alcohols; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 608.415 954 15.905 731137170630297710 731118112350320602 13070 +1 C31H41NO3 [M + H]+ C31H42NO3+ Alkaloids 0.466 Lysine alkaloids 0.242 Piperidine alkaloids 0.386 Organic oxygen compounds 0.999 Organooxygen compounds 0.999 Ethers 0.839 Alkyl aryl ethers 0.598 Alkyl aryl ethers 0.598 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Trialkylamines; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 476.316 954 15.905 731137183234181350 731118112396457950 13071 +1 C22H37NO [M + H]+ C22H38NO+ Fatty acids 0.999 Fatty amides 0.998 N-acyl amines 0.994 Lipids and lipid-like molecules 0.886 Fatty Acyls 0.885 Fatty amides 0.894 N-acyl amines 0.929 N-acyl amines 0.929 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 332.295 954 15.905 731137185276807429 731118112463566818 13072 +1 C42H80N4O5 [M + K]+ C42H80KN4O5+ Fatty acids 0.977 Spingolipids 0.322 Sphingoid bases 0.032 Organic acids and derivatives 0.975 Carboxylic acids and derivatives 0.947 Amino acids, peptides, and analogues 0.564 Amino acids and derivatives 0.543 Amino acids and derivatives 0.543 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Quaternary ammonium salts; Carboxylic acid derivatives; N-acyl amines; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 759.573 954 15.906 731137142239053814 731118112505509862 13073 +1 C48H76N2O4 [M + Na]+ C48H76N2NaO4+ Fatty acids 0.974 Fatty amides 0.372 N-acyl amines 0.086 Lipids and lipid-like molecules 0.929 Fatty Acyls 0.825 Fatty amides 0.896 N-acyl amines 0.839 N-acyl amines 0.839 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 767.570 954 15.907 731137372883832678 731118112664893422 13075 +1 C48H76N2O4 [M + H]+ C48H77N2O4+ Fatty acids 0.313 Linear polyketides 0.173 N-acyl amines 0.201 Organic acids and derivatives 0.924 Carboxylic acids and derivatives 0.890 Amino acids, peptides, and analogues 0.557 Amino acids and derivatives 0.551 Amino acids and derivatives 0.551 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 745.588 955 15.912 731137429305610682 731118112702642162 13078 +1 C20H39NO [M + H]+ C20H40NO+ Fatty acids 1.000 Fatty amides 1.000 Primary amides 0.930 Lipids and lipid-like molecules 0.947 Fatty Acyls 0.953 Fatty amides 0.951 N-acyl amines 0.853 N-acyl amines 0.853 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 310.311 955 15.912 731137185629128979 731118112744585206 13079 +1 C22H37NO [M + Na]+ C22H37NNaO+ Fatty acids 1.000 Fatty amides 1.000 N-acyl amines 0.992 Lipids and lipid-like molecules 0.990 Fatty Acyls 0.990 Fatty amides 0.987 N-acyl amines 0.979 N-acyl amines 0.979 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 354.277 955 15.913 731137186644150560 731118112782333946 13080 +1 C42H80NO8P [M + H]+ C42H81NO8P+ Fatty acids 0.999 Glycerophospholipids 1.000 Glycerophosphocholines 0.998 Lipids and lipid-like molecules 0.989 Glycerophospholipids 0.999 Glycerophosphocholines 0.996 Phosphatidylcholines 0.991 Phosphatidylcholines 0.991 Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphocholines; Phosphatidylcholines; Carbonyl compounds; Glycerophosphocholines; Amines; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 758.570 955 15.917 731137146513049634 731118112945911814 13084 +1 C39H61N3O5 [M + H]+ C39H62N3O5+ Amino acids and Peptides 0.638 Oligopeptides 0.352 Open-chain polyketides 0.107 Organic acids and derivatives 0.993 Carboxylic acids and derivatives 0.990 Amino acids, peptides, and analogues 0.902 Amino acids and derivatives 0.893 Alpha amino acids and derivatives 0.545 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 652.469 955 15.918 731137151298750511 731118112987854858 13085 +2 C21H40N6O4 [M + H]+ C21H41N6O4+ Amino acids and Peptides 0.685 Histidine alkaloids 0.213 Imidazole alkaloids 0.210 Organic acids and derivatives 0.983 Carboxylic acids and derivatives 0.931 Amino acids, peptides, and analogues 0.579 Amino acids and derivatives 0.566 Alpha amino acids and derivatives 0.505 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 441.320 955 15.918 731137156424190011 731118113025603598 13086 +1 C38H56N2O4 [M + H]+ C38H57N2O4+ Amino acids and Peptides 0.366 Linear polyketides 0.231 N-acyl amines 0.190 Lipids and lipid-like molecules 0.800 Fatty Acyls 0.713 Fatty amides 0.808 N-acyl amines 0.847 N-acyl amines 0.847 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 605.432 955 15.919 731137180717598876 731118113063352338 13087 +1 C36H53NO7 [M + H]+ C36H54NO7+ Alkaloids 0.471 Pseudoalkaloids (transamidation) 0.641 Terpenoid alkaloids 0.207 Lipids and lipid-like molecules 0.635 Prenol lipids 0.422 Diterpenoids 0.586 Diterpenoids 0.586 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Diterpenoids; Secondary alcohols; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 612.390 955 15.920 731137185876592920 731118113105295382 13088 +1 C41H75N7O5 [M + H]+ C41H76N7O5+ Amino acids and Peptides 0.932 Oligopeptides 0.812 Linear peptides 0.397 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.989 Amino acids, peptides, and analogues 0.980 Amino acids and derivatives 0.976 N-acyl-alpha amino acids and derivatives 0.719 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Primary carboxylic acid amides; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Benzenoids; Amines; Primary amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 746.591 955 15.921 731137183552948467 731118113143044122 13089 +1 C32H46N2O2 [M + H]+ C32H47N2O2+ Alkaloids 0.163 Ornithine alkaloids 0.079 Polyamines 0.071 Benzenoids 0.886 Tetralins 0.528 Tetralins 0.528 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Tetralins; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 491.364 955 15.922 731137194009348432 731118113184987166 13090 +1 C29H48O3 [M + H]+ C29H49O3+ Terpenoids 1.000 Meroterpenoids 1.000 Prenyl quinone meroterpenoids 1.000 Lipids and lipid-like molecules 0.941 Prenol lipids 0.944 Quinone and hydroquinone lipids 0.997 Vitamin E compounds 0.999 Tocopherols 0.803 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Benzopyrans; Alkyl aryl ethers; Tocopherols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Quinone and hydroquinone lipids; Vitamin E compounds; Diterpenoids; Carbonyl compounds; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 445.368 955 15.923 731137178880493713 731118113222735906 13091 +1 C42H61NO8 [M + H]+ C42H62NO8+ Polyketides 0.422 Macrolides 0.749 Open-chain polyketides 0.368 Benzenoids 0.742 Phenol ethers 0.657 Anisoles 0.612 Anisoles 0.612 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 708.448 956 15.928 731137189987010865 731118113382119474 13095 +1 C40H57NO8 [M + H]+ C40H58NO8+ Polyketides 0.739 Macrolides 0.746 Open-chain polyketides 0.530 Benzenoids 0.697 Phenol ethers 0.578 Anisoles 0.603 Anisoles 0.603 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 680.417 956 15.928 731137197448677763 731118113340176430 13094 +1 C33H43NO3 [M + H]+ C33H44NO3+ Alkaloids 0.330 Lysine alkaloids 0.684 Piperidine alkaloids 0.893 Lipids and lipid-like molecules 0.757 Fatty Acyls 0.398 Fatty amides 0.466 N-acyl amines 0.588 N-acyl amines 0.588 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 502.332 956 15.928 731137221268130308 731118113298233386 13093 +1 C22H35NO [M + H]+ C22H36NO+ Fatty acids 0.999 Fatty amides 0.996 N-acyl amines 0.992 Lipids and lipid-like molecules 0.804 Fatty Acyls 0.774 Fatty amides 0.799 N-acyl amines 0.819 N-acyl amines 0.819 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 330.280 956 15.930 731137191270467901 731118113474394170 13097 +1 C28H41NO3 [M + H]+ C28H42NO3+ Fatty acids 0.463 Fatty amides 0.550 N-acyl amines 0.179 Lipids and lipid-like molecules 0.932 Fatty Acyls 0.943 Fatty amides 0.923 N-acyl amines 0.891 N-acyl amines 0.891 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 440.317 956 15.931 731137199596161433 731118113524725822 13098 +4 C47H78N2O4 [M + Na]+ C47H78N2NaO4+ Alkaloids 0.476 Fatty amides 0.149 Piperidine alkaloids 0.287 Benzenoids 0.629 Benzenoids 0.629 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 757.589 956 15.932 731137194294561121 731118113566668866 13099 +1 C42H80NO8P [M + Na]+ C42H80NNaO8P+ Fatty acids 1.000 Glycerophospholipids 1.000 Glycerophosphocholines 0.999 Lipids and lipid-like molecules 0.991 Glycerophospholipids 1.000 Glycerophosphocholines 0.998 Phosphatidylcholines 0.995 Phosphatidylcholines 0.995 Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphocholines; Phosphatidylcholines; Carbonyl compounds; Glycerophosphocholines; Amines; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 780.554 956 15.933 731137195049535856 731118113604417606 13100 +2 C44H76N6O6 [M + H]+ C44H77N6O6+ Amino acids and Peptides 0.724 Oligopeptides 0.530 Linear peptides 0.189 Organic acids and derivatives 0.974 Carboxylic acids and derivatives 0.970 Amino acids, peptides, and analogues 0.951 Amino acids and derivatives 0.939 N-acyl-alpha amino acids and derivatives 0.704 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Quaternary ammonium salts; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 785.589 956 15.933 731137194550413672 731118113646360650 13101 +1 C37H54N2O5 [M + H]+ C37H55N2O5+ Amino acids and Peptides 0.368 Oligopeptides 0.331 Open-chain polyketides 0.169 Organic acids and derivatives 0.984 Carboxylic acids and derivatives 0.967 Amino acids, peptides, and analogues 0.617 Amino acids and derivatives 0.614 Amino acids and derivatives 0.614 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 607.411 956 15.934 731137238884207215 731118113721858126 13102 +1 C27H42N2O3 [M + H]+ C27H43N2O3+ Fatty acids 0.263 Fatty amides 0.460 N-acyl amines 0.129 Lipids and lipid-like molecules 0.928 Fatty Acyls 0.940 Fatty amides 0.947 N-acyl amines 0.931 N-acyl amines 0.931 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 443.326 956 15.935 731137193426340164 731118113797355606 13105 +1 C30H48N2O3 [M + H]+ C30H49N2O3+ Fatty acids 0.442 Fatty amides 0.750 N-acyl amines 0.392 Lipids and lipid-like molecules 0.879 Fatty Acyls 0.901 Fatty amides 0.923 N-acyl amines 0.912 N-acyl amines 0.912 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 485.374 956 15.936 731137239735650941 731118113839298650 13106 +1 C36H51NO8 [M + H]+ C36H52NO8+ Polyketides 0.251 Tyrosine alkaloids 0.766 Isoquinoline alkaloids 0.172 Organic acids and derivatives 0.972 Carboxylic acids and derivatives 0.963 Amino acids, peptides, and analogues 0.675 Amino acids and derivatives 0.676 Amino acids and derivatives 0.676 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tertiary amines; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 626.370 956 15.938 731137204931316158 731118113877047390 13107 +1 C24H47N5O2 [M + H]+ C24H48N5O2+ Alkaloids 0.546 Ornithine alkaloids 0.471 Polyamines 0.461 Organic acids and derivatives 0.376 Carboxylic acids and derivatives 0.372 Carboxylic acid derivatives 0.482 Carboxylic acid amides 0.559 Carboxylic acid amides 0.559 Organic compounds; Organoheterocyclic compounds; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Amines; Primary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 438.379 956 15.938 731137299672255790 731118113914796130 13108 +1 C21H37NOS [M + H]+ C21H38NOS+ Fatty acids 0.999 Fatty amides 0.991 Primary amides 0.741 Lipids and lipid-like molecules 0.907 Fatty Acyls 0.845 Fatty amides 0.776 Fatty amides 0.776 Organic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Sulfenyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 352.267 956 15.940 731137203060656562 731118113956739174 13109 +1 C28H37NO2 [M + H]+ C28H38NO2+ Polyketides 0.310 Linear polyketides 0.695 Open-chain polyketides 0.777 Benzenoids 0.968 Phenols 0.839 1-hydroxy-2-unsubstituted benzenoids 0.845 1-hydroxy-2-unsubstituted benzenoids 0.845 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 420.291 956 15.941 731137199185119630 731118113994487914 13110 +1 C33H48N2O2 [M + Na]+ C33H48N2NaO2+ Alkaloids 0.765 Pseudoalkaloids (transamidation) 0.374 Isoquinoline alkaloids 0.134 Organic nitrogen compounds 1.000 Organonitrogen compounds 1.000 Amines 0.938 Aralkylamines 0.688 Aralkylamines 0.688 Organic compounds; Alcohols and polyols; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Benzenoids; Amines; Secondary amines; Aralkylamines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 527.362 956 15.941 731137200258861486 731118114074179698 13112 +1 C33H48N2O2 [M + H]+ C33H49N2O2+ Alkaloids 0.928 Pseudoalkaloids (transamidation) 0.469 Steroidal alkaloids 0.579 Benzenoids 0.864 Phenols 0.575 1-hydroxy-2-unsubstituted benzenoids 0.592 1-hydroxy-2-unsubstituted benzenoids 0.592 Organic compounds; Organoheterocyclic compounds; Phenols; Piperidines; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 505.380 956 15.941 731137308669037894 731118114036430958 13111 +1 C27H39NO3 [M + H]+ C27H40NO3+ Alkaloids 0.996 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 426.301 957 15.943 731137220697704953 731118114116122742 13113 +1 C29H39NO3 [M + H]+ C29H40NO3+ Alkaloids 0.903 Lysine alkaloids 0.965 Piperidine alkaloids 0.996 Organoheterocyclic compounds 0.999 Benzodioxoles 0.792 Benzodioxoles 0.792 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 450.301 957 15.944 731137236334070358 731118114158065786 13114 +1 C30H52N2O2 [M + H]+ C30H53N2O2+ Alkaloids 0.523 Pseudoalkaloids (transamidation) 0.205 Steroidal alkaloids 0.393 Lipids and lipid-like molecules 0.811 Steroids and steroid derivatives 0.789 Steroids and steroid derivatives 0.789 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 473.411 957 15.944 731137240373185160 731118114200008830 13115 +1 C9H15NO6 [M + H]+ C9H16NO6+ Amino acids and Peptides 0.897 Small peptides 0.717 Aminoacids 0.729 Organic acids and derivatives 0.953 Carboxylic acids and derivatives 0.946 Amino acids, peptides, and analogues 0.740 Amino acids and derivatives 0.741 Alpha amino acids 0.519 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acids; Carbonyl compounds; Alpha amino acids; Amines; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 234.098 957 15.944 731137209268226507 731118114237757570 13116 +1 C34H49NO7 [M + H]+ C34H50NO7+ Polyketides 0.612 Linear polyketides 0.853 Open-chain polyketides 0.771 Lipids and lipid-like molecules 0.636 Lipids and lipid-like molecules 0.636 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Dialkyl ethers; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 584.359 957 15.945 731137394673242181 731118114283894918 13117 +1 C22H41NO2 [M + Na]+ C22H41NNaO2+ Fatty acids 0.807 Fatty amides 0.566 N-acyl ethanolamines (endocannabinoids) 0.344 Lipids and lipid-like molecules 0.734 Fatty Acyls 0.554 Fatty Acyls 0.554 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 374.303 957 15.946 731137195452189047 731118114321643658 13118 +1 C44H82NO8P [M + H]+ C44H83NO8P+ Fatty acids 0.999 Glycerophospholipids 1.000 Glycerophosphocholines 0.998 Lipids and lipid-like molecules 0.990 Glycerophospholipids 0.999 Glycerophosphocholines 0.996 Phosphatidylcholines 0.990 Phosphatidylcholines 0.990 Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphocholines; Phosphatidylcholines; Carbonyl compounds; Glycerophosphocholines; Amines; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 784.584 957 15.947 731137195733207425 731118114363586702 13119 +1 C23H39NO [M + H]+ C23H40NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.998 Lipids and lipid-like molecules 0.971 Fatty Acyls 0.966 Fatty amides 0.958 N-acyl amines 0.958 N-acyl amines 0.958 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 346.311 957 15.948 731137221540760080 731118114401335442 13120 +1 C31H43NO4 [M + H]+ C31H44NO4+ Alkaloids 0.871 Lysine alkaloids 0.834 Piperidine alkaloids 0.971 Organoheterocyclic compounds 0.982 Piperidines 0.964 N-acylpiperidines 0.974 N-acylpiperidines 0.974 Organic compounds; Organoheterocyclic compounds; Styrenes; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 494.327 957 15.948 731137211730282975 731118114443278486 13121 +1 C35H49NO7 [M + H]+ C35H50NO7+ Polyketides 0.429 Tyrosine alkaloids 0.591 Isoquinoline alkaloids 0.524 Benzenoids 0.905 Phenol ethers 0.809 Anisoles 0.800 Anisoles 0.800 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 596.359 957 15.949 731137209318558164 731118114485221530 13122 +1 C33H45NO7 [M + H]+ C33H46NO7+ Polyketides 0.604 Macrolides 0.918 Polyene macrolides 0.440 Benzenoids 0.549 Benzenoids 0.549 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 568.328 957 15.952 731137322581544328 731118114527164574 13123 +1 C22H41NO2 [M + H]+ C22H42NO2+ Fatty acids 0.998 Fatty amides 0.983 N-acyl ethanolamines (endocannabinoids) 0.959 Lipids and lipid-like molecules 0.857 Fatty Acyls 0.834 Fatty amides 0.813 N-acyl amines 0.801 N-acyl amines 0.801 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 352.321 957 15.954 731137212464286186 731118114606856354 13124 +1 C23H41NO2 [M + H]+ C23H42NO2+ Fatty acids 1.000 Fatty amides 0.999 N-acyl ethanolamines (endocannabinoids) 0.961 Lipids and lipid-like molecules 0.981 Fatty Acyls 0.980 Fatty amides 0.974 N-acyl amines 0.956 N-acyl amines 0.956 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acylethanolamines; Secondary carboxylic acid amides; Carbonyl compounds; 1,2-aminoalcohols; Alkanolamines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 364.321 957 15.954 731137242273204881 731118114682353830 13126 +1 C38H52N2O4 [M + H]+ C38H53N2O4+ Alkaloids 0.202 Macrolides 0.292 Open-chain polyketides 0.276 Organic nitrogen compounds 1.000 Organonitrogen compounds 1.000 Amines 0.878 Aralkylamines 0.526 Aralkylamines 0.526 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Secondary alcohols; Carbonyl compounds; Trialkylamines; Amines; Aralkylamines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 601.400 957 15.955 731137243225311916 731118114720102570 13128 +1 C30H41NO4 [M + H]+ C30H42NO4+ Amino acids and Peptides 0.361 Cyclic polyketides 0.253 3-Decalinoyltetramic acids 0.153 Benzenoids 0.688 Benzenoids 0.688 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 480.311 957 15.956 731137263907425168 731118114757851310 13129 +1 C40H74N2O2 [M + Na]+ C40H74N2NaO2+ Alkaloids 0.360 Pseudoalkaloids (transamidation) 0.415 Steroidal alkaloids 0.526 Lipids and lipid-like molecules 0.788 Prenol lipids 0.507 Prenol lipids 0.507 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 637.567 957 15.957 731137222195071509 731118114799794354 13130 +1 C33H65N5O6 [M + H]+ C33H66N5O6+ Amino acids and Peptides 0.951 Oligopeptides 0.957 Cyclic peptides 0.849 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.994 Amino acids, peptides, and analogues 0.882 Peptides 0.582 Peptides 0.582 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Macrolactams; Lactams; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 628.500 957 15.957 731137265534815144 731118114845931702 13131 +1 C39H74NO8P [M + H]+ C39H75NO8P+ Fatty acids 0.999 Glycerophospholipids 0.999 Glycerophosphoethanolamines 0.996 Lipids and lipid-like molecules 0.985 Glycerophospholipids 0.999 Glycerophosphoethanolamines 0.992 Phosphatidylethanolamines 0.954 Phosphatidylethanolamines 0.954 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Amino acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Monoalkylamines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphoethanolamines; Phosphatidylethanolamines; Carbonyl compounds; Glycerophosphoethanolamines; Amines; Primary amines; Alkyl phosphates; Dialkyl phosphates; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 716.522 958 15.958 731137237198096994 731118114887874746 13132 +1 C43H85NO10 [M + Na]+ C43H85NNaO10+ Fatty acids 1.000 Glycerolipids 0.935 Glycerophosphoserines 0.301 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.982 Amino acids and derivatives 0.983 Alpha amino acids 0.993 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Glycerolipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Amino acids and derivatives; Monoalkylamines; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Tricarboxylic acids and derivatives; Alpha amino acids; Amines; Primary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 798.609 958 15.959 731137270433762236 731118114971760830 13133 +2 C34H41N3O9 [M + H]+ C34H42N3O9+ Polyketides 0.644 Macrolides 0.698 Ansa macrolides 0.207 Benzenoids 0.582 Benzenoids 0.582 Organic compounds; Organoheterocyclic compounds; Ketones; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Methyl esters; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 636.290 958 15.961 731137278214196275 731118115017898178 13135 +1 C26H49NO [M + H]+ C26H50NO+ Fatty acids 1.000 Fatty amides 1.000 N-acyl amines 0.997 Lipids and lipid-like molecules 0.992 Fatty Acyls 0.991 Fatty amides 0.988 N-acyl amines 0.986 N-acyl amines 0.986 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 392.389 958 15.962 731137322858368405 731118115059841222 13136 +2 C30H42N6O8 [M + Na]+ C30H42N6NaO8+ Amino acids and Peptides 0.954 Oligopeptides 0.909 Cyclic peptides 0.263 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.994 Amino acids, peptides, and analogues 0.977 Peptides 0.709 Peptides 0.709 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Peptides; Alpha amino acid esters; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Benzenoids; Methyl esters; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 637.293 958 15.963 731137334870855171 731118115101784266 13137 +1 C46H74N2O4 [M + H]+ C46H75N2O4+ Fatty acids 0.607 Fatty amides 0.414 N-acyl amines 0.264 Lipids and lipid-like molecules 0.805 Fatty Acyls 0.694 Fatty amides 0.763 N-acyl amines 0.732 N-acyl amines 0.732 Organic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Aralkylamines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 719.573 958 15.964 731137244789787320 731118115202447570 13139 +1 C36H42O10 [M + K]+ C36H42KO10+ Shikimates and Phenylpropanoids 0.639 Coumarins 0.303 Flavanones 0.167 Organoheterocyclic compounds 0.899 Benzopyrans 0.583 1-benzopyrans 0.602 1-benzopyrans 0.602 Organic compounds; Organoheterocyclic compounds; Pyrans; Ketones; Benzopyrans; Alkyl aryl ethers; Anisoles; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Organooxygen compounds; Pyranones and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 673.243 958 15.964 731137283423521877 731118115143727310 13138 +1 C36H42O10 [M + Na]+ C36H42NaO10+ Polyketides 0.640 Triterpenoids 0.122 Bisnaphthalenes 0.084 Benzenoids 0.857 Benzenoids 0.857 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 657.269 958 15.966 731137325467225518 731118115244390614 13140 +1 C36H42O10 [M + H]+ C36H43O10+ Terpenoids 0.873 Triterpenoids 0.839 Limonoids 0.944 Lipids and lipid-like molecules 0.771 Prenol lipids 0.573 Triterpenoids 0.668 Limonoids 0.840 Limonoids 0.840 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Naphthalenes; Lactones; Furans; Ketones; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Dialkyl ethers; Carboxylic acid esters; Triterpenoids; Carbonyl compounds; Limonoids; Benzenoids; Methyl esters; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 635.287 958 15.967 731137248514329304 731118115315693786 13141 +5 C27H41N9O8 [M + K]+ C27H41KN9O8+ Amino acids and Peptides 0.978 Oligopeptides 0.992 Cyclic peptides 0.851 Organic acids and derivatives 0.988 Carboxylic acids and derivatives 0.965 Amino acids, peptides, and analogues 0.879 Peptides 0.781 Oligopeptides 0.685 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Macrolactams; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Benzenoids; Amines; Primary amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Oligopeptides; Chemical entities 658.273 958 15.968 731137242403228319 731118115361831134 13142 +1 C34H45NO8 [M + K]+ C34H45KNO8+ Alkaloids 0.362 Macrolides 0.197 Simple indole alkaloids 0.051 Organoheterocyclic compounds 0.959 Tetrapyrroles and derivatives 0.523 Tetrapyrroles and derivatives 0.523 Organic compounds; Organoheterocyclic compounds; Pyrroles; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Tetrapyrroles and derivatives; Carbonyl compounds; Substituted pyrroles; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 634.280 958 15.968 731137285554228320 731118115407968482 13143 +1 C21H39NO2 [M + H]+ C21H40NO2+ Fatty acids 0.993 Fatty amides 0.913 N-acyl ethanolamines (endocannabinoids) 0.398 Lipids and lipid-like molecules 0.868 Fatty Acyls 0.857 Fatty amides 0.777 N-acyl amines 0.827 N-acyl amines 0.827 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 338.306 958 15.970 731137286414060651 731118115647043818 13145 +1 C26H47NO [M + H]+ C26H48NO+ Fatty acids 0.993 Fatty amides 0.951 N-acyl amines 0.538 Lipids and lipid-like molecules 0.758 Fatty Acyls 0.686 Fatty amides 0.716 N-acyl amines 0.693 N-acyl amines 0.693 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 390.374 958 15.973 731137374389587831 731118115684792558 13147 +1 C26H39NO [M + H]+ C26H40NO+ Fatty acids 0.655 Fatty amides 0.783 N-acyl amines 0.533 Lipids and lipid-like molecules 0.816 Fatty Acyls 0.416 Fatty amides 0.462 N-acyl amines 0.536 N-acyl amines 0.536 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 382.311 958 15.974 731137291623386279 731118115726735602 13148 +1 C32H48N2O2 [M + H]+ C32H49N2O2+ Amino acids and Peptides 0.179 Linear polyketides 0.105 Open-chain polyketides 0.066 Benzenoids 0.946 Phenols 0.803 1-hydroxy-2-unsubstituted benzenoids 0.780 1-hydroxy-2-unsubstituted benzenoids 0.780 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Phenols; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 493.379 958 15.974 731137259255941948 731118115764484342 13149 +1 C24H41NO [M + H]+ C24H42NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.999 Lipids and lipid-like molecules 0.983 Fatty Acyls 0.977 Fatty amides 0.972 N-acyl amines 0.968 N-acyl amines 0.968 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 360.326 958 15.975 731137260384209776 731118115806427386 13150 +1 C22H39NO [M + H]+ C22H40NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.998 Lipids and lipid-like molecules 0.984 Fatty Acyls 0.985 Fatty amides 0.978 N-acyl amines 0.985 N-acyl amines 0.985 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 334.311 958 15.975 731137261487311743 731118115856759038 13151 +1 C42H70N2O2 [M + H]+ C42H71N2O2+ Alkaloids 0.775 Pseudoalkaloids (transamidation) 0.467 Steroidal alkaloids 0.569 Lipids and lipid-like molecules 0.785 Steroids and steroid derivatives 0.722 Azasteroids and derivatives 0.558 Azasteroids and derivatives 0.558 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Azasteroids and derivatives; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 635.552 959 15.978 731137239207168634 731118115898702082 13152 +1 C21H35NO [M + H]+ C21H36NO+ Fatty acids 0.994 Fatty amides 0.982 N-acyl amines 0.984 Lipids and lipid-like molecules 0.871 Fatty Acyls 0.828 Fatty amides 0.808 N-acyl amines 0.815 N-acyl amines 0.815 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 318.280 959 15.978 731137335688744465 731118115949033734 13153 +1 C34H50N2O2 [M + H]+ C34H51N2O2+ Alkaloids 0.826 Pseudoalkaloids (transamidation) 0.295 Steroidal alkaloids 0.343 Benzenoids 0.958 Phenols 0.686 1-hydroxy-2-unsubstituted benzenoids 0.671 1-hydroxy-2-unsubstituted benzenoids 0.671 Organic compounds; Organoheterocyclic compounds; Phenols; Pyrrolidines; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 519.395 959 15.982 731137341359443530 731118116037114126 13155 +1 C23H37NO [M + H]+ C23H38NO+ Fatty acids 0.641 Lysine alkaloids 0.476 Piperidine alkaloids 0.548 Organoheterocyclic compounds 0.957 Piperidines 0.882 N-acylpiperidines 0.868 N-acylpiperidines 0.868 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 344.295 959 15.983 731137242612943527 731118116079057170 13156 +1 C47H74N2O4 [M + H]+ C47H75N2O4+ Alkaloids 0.750 Pseudoalkaloids (transamidation) 0.479 Steroidal alkaloids 0.550 Organic oxygen compounds 0.999 Organooxygen compounds 0.999 Ethers 0.706 Alkyl aryl ethers 0.564 Alkyl aryl ethers 0.564 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Piperidines; Ethers; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 731.573 959 15.986 731137246975019714 731118116121000214 13157 +1 C33H40O10 [M + H]+ C33H41O10+ Polyketides 0.716 Aromatic polyketides 0.481 Depsides and depsidones 0.654 Benzenoids 0.823 Benzenoids 0.823 Organic compounds; Organoheterocyclic compounds; Lactones; Ketones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 597.271 959 15.986 731137271742385106 731118116158748954 13158 +1 C28H39NO3 [M + K]+ C28H39KNO3+ Alkaloids 0.904 Tyrosine alkaloids 0.903 Isoquinoline alkaloids 0.799 Benzenoids 0.962 Phenol ethers 0.680 Anisoles 0.509 Anisoles 0.509 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 476.257 959 15.987 731137253522328321 731118116305549602 13162 +1 C48H74N2O4 [M + Na]+ C48H74N2NaO4+ Fatty acids 0.993 Fatty amides 0.638 N-acyl amines 0.151 Lipids and lipid-like molecules 0.930 Fatty Acyls 0.894 Fatty amides 0.942 N-acyl amines 0.873 N-acyl amines 0.873 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 765.554 959 15.987 731137253677517577 731118116343298342 13163 +1 C32H50N2O3 [M + H]+ C32H51N2O3+ Alkaloids 0.363 Ornithine alkaloids 0.080 Chalcones 0.035 Benzenoids 0.918 Phenol ethers 0.644 Phenol ethers 0.644 Organic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 511.390 959 15.987 731137272409279455 731118116267800862 13159 +1 C48H74N2O4 [M + H]+ C48H75N2O4+ Alkaloids 0.412 Fatty amides 0.099 Piperidine alkaloids 0.181 Lipids and lipid-like molecules 0.790 Fatty Acyls 0.730 Fatty amides 0.790 N-acyl amines 0.800 N-acyl amines 0.800 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Amines; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 743.572 959 15.988 731137274900696055 731118116381047082 13164 +1 C28H39NO3 [M + H]+ C28H40NO3+ Alkaloids 0.345 Lysine alkaloids 0.593 Piperidine alkaloids 0.826 Lipids and lipid-like molecules 0.738 Fatty Acyls 0.734 Fatty amides 0.711 N-acyl amines 0.745 N-acyl amines 0.745 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 438.301 959 15.989 731137256189905709 731118116427184430 13165 +1 C42H80NO8P [M + H]+ C42H81NO8P+ Fatty acids 0.998 Glycerophospholipids 1.000 Glycerophosphocholines 0.995 Lipids and lipid-like molecules 0.986 Glycerophospholipids 0.999 Glycerophosphocholines 0.993 Phosphatidylcholines 0.984 Phosphatidylcholines 0.984 Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphocholines; Phosphatidylcholines; Carbonyl compounds; Glycerophosphocholines; Amines; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 758.570 959 15.991 731137322640264594 731118116506876214 13167 +1 C17H36FNO2 [M + Na]+ C17H36FNNaO2+ Fatty acids 0.933 Fatty amides 0.601 N-acyl amines 0.328 Organohalogen compounds 0.998 Alkyl halides 0.998 Alkyl fluorides 0.995 Alkyl fluorides 0.995 Organic compounds; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Alkyl fluorides; Organofluorides; Amines; Alkyl halides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 328.262 960 15.996 731137253325196027 731118116544624954 13168 +1 C21H45N5O4 [M + H]+ C21H46N5O4+ Amino acids and Peptides 0.311 Histidine alkaloids 0.164 Imidazole alkaloids 0.164 Organoheterocyclic compounds 0.867 Azoles 0.720 Azoles 0.720 Organic compounds; Organoheterocyclic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carbonyl compounds; Amines; Organic 1,3-dipolar compounds; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 432.356 960 15.996 731137255023889176 731118116586567998 13169 +1 C27H54N8O7 [M + H]+ C27H55N8O7+ Amino acids and Peptides 0.970 Oligopeptides 0.987 Cyclic peptides 0.889 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.998 Amino acids, peptides, and analogues 0.965 Peptides 0.741 Oligopeptides 0.559 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Primary carboxylic acid amides; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; N-acylpyrrolidines; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Oligopeptides; Chemical entities 603.416 960 15.999 731137273038425067 731118116628511042 13170 +1 C42H82NO8P [M + H]+ C42H83NO8P+ Fatty acids 1.000 Glycerophospholipids 1.000 Glycerophosphocholines 0.999 Lipids and lipid-like molecules 0.991 Glycerophospholipids 0.999 Glycerophosphocholines 0.998 Phosphatidylcholines 0.994 Phosphatidylcholines 0.994 Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphocholines; Phosphatidylcholines; Carbonyl compounds; Glycerophosphocholines; Amines; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 760.581 960 16.000 731137254654790414 731118116670454086 13171 +1 C21H45N5O4 [M + Na]+ C21H45N5NaO4+ Amino acids and Peptides 0.889 Small peptides 0.528 Tripeptides 0.400 Organic acids and derivatives 0.934 Carboxylic acids and derivatives 0.895 Amino acids, peptides, and analogues 0.646 Amino acids and derivatives 0.628 Alpha amino acids and derivatives 0.562 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 454.338 960 16.002 731137255418153758 731118116800477518 13173 +1 C30H53NO3 [M + H]+ C30H54NO3+ Fatty acids 0.663 Meroterpenoids 0.340 Prenyl quinone meroterpenoids 0.311 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.534 Alkyl aryl ethers 0.526 Alkyl aryl ethers 0.526 Organic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 476.410 960 16.003 731137282676935758 731118116901140818 13174 +1 C42H78NO8P [M + H]+ C42H79NO8P+ Fatty acids 0.999 Glycerophospholipids 1.000 Glycerophosphocholines 0.997 Lipids and lipid-like molecules 0.989 Glycerophospholipids 0.999 Glycerophosphocholines 0.996 Phosphatidylcholines 0.990 Phosphatidylcholines 0.990 Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphocholines; Phosphatidylcholines; Carbonyl compounds; Glycerophosphocholines; Amines; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 756.554 960 16.003 731137255699172129 731118117077301590 13175 +1 C21H37NO [M + H]+ C21H38NO+ Fatty acids 1.000 Fatty amides 0.998 N-acyl amines 0.997 Lipids and lipid-like molecules 0.979 Fatty Acyls 0.978 Fatty amides 0.970 N-acyl amines 0.974 N-acyl amines 0.974 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 320.295 960 16.004 731137256118602531 731118117136021850 13176 +1 C28H46O3 [M + Na]+ C28H46NaO3+ Terpenoids 0.999 Meroterpenoids 0.984 Prenyl quinone meroterpenoids 0.989 Lipids and lipid-like molecules 0.962 Prenol lipids 0.975 Quinone and hydroquinone lipids 0.977 Vitamin E compounds 0.949 Vitamin E compounds 0.949 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Benzopyrans; Alkyl aryl ethers; Ethers; Prenol lipids; Organooxygen compounds; Quinone and hydroquinone lipids; Vitamin E compounds; Diterpenoids; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 453.335 960 16.004 731137256177322793 731118117417040226 13178 +1 C28H46O3 [M + H]+ C28H47O3+ Terpenoids 0.988 Meroterpenoids 0.994 Prenyl quinone meroterpenoids 0.996 Lipids and lipid-like molecules 0.819 Prenol lipids 0.858 Quinone and hydroquinone lipids 0.968 Vitamin E compounds 0.977 Vitamin E compounds 0.977 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Benzopyrans; Alkyl aryl ethers; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Monocarboxylic acids and derivatives; Quinone and hydroquinone lipids; Vitamin E compounds; Diterpenoids; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 431.353 960 16.004 731137258136062775 731118117328959838 13177 +1 C20H35NO [M + H]+ C20H36NO+ Fatty acids 0.999 Fatty amides 0.997 N-acyl amines 0.988 Lipids and lipid-like molecules 0.910 Fatty Acyls 0.908 Fatty amides 0.909 N-acyl amines 0.924 N-acyl amines 0.924 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 306.280 960 16.004 731137259364993873 731118117475760486 13179 +1 C27H56O6 [M + H]+ C27H57O6+ Fatty acids 0.642 Lignans 0.327 Prenyl quinone meroterpenoids 0.437 Benzenoids 0.530 Phenol ethers 0.615 Anisoles 0.530 Anisoles 0.530 Organic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Phenol ethers; Benzenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 477.414 960 16.004 731137259314662216 731118117521897834 13180 +1 C28H46O3 [M + K]+ C28H46KO3+ Terpenoids 0.995 Meroterpenoids 0.567 Prenyl quinone meroterpenoids 0.598 Lipids and lipid-like molecules 0.943 Prenol lipids 0.916 Quinone and hydroquinone lipids 0.591 Vitamin E compounds 0.741 Vitamin E compounds 0.741 Organic compounds; Lipids and lipid-like molecules; Benzopyrans; Alkyl aryl ethers; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Quinone and hydroquinone lipids; Vitamin E compounds; Diterpenoids; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 469.309 960 16.007 731137259469851491 731118117635144050 13183 +1 C21H39NO [M + H]+ C21H40NO+ Fatty acids 1.000 Fatty amides 1.000 N-acyl amines 0.995 Lipids and lipid-like molecules 0.993 Fatty Acyls 0.992 Fatty amides 0.991 N-acyl amines 0.983 N-acyl amines 0.983 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 322.311 960 16.007 731137259444685653 731118117677087094 13184 +1 C19H35NO [M + H]+ C19H36NO+ Fatty acids 0.924 Fatty amides 0.774 N-acyl amines 0.501 Organoheterocyclic compounds 0.777 Piperidines 0.401 N-acylpiperidines 0.512 N-acylpiperidines 0.512 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 294.280 960 16.008 731137259797007214 731118117719030138 13185 +1 C18H19NO3 [M + H]+ C18H20NO3+ Alkaloids 0.879 Lysine alkaloids 0.896 Piperidine alkaloids 0.937 Organoheterocyclic compounds 1.000 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Styrenes; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-acylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 298.144 961 16.009 731137515234317290 731118117760973182 13186 +1 C24H37NO [M + H]+ C24H38NO+ Fatty acids 0.994 Fatty amides 0.977 N-acyl amines 0.976 Lipids and lipid-like molecules 0.847 Fatty Acyls 0.768 Fatty amides 0.762 N-acyl amines 0.764 N-acyl amines 0.764 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 356.295 961 16.009 731137277291449373 731118117802916226 13187 +1 C27H39NO3 [M + Na]+ C27H39NNaO3+ Alkaloids 0.983 Pseudoalkaloids (transamidation) 0.983 Steroidal alkaloids 0.975 Lipids and lipid-like molecules 0.598 Steroids and steroid derivatives 0.726 Steroidal alkaloids 0.605 Steroidal alkaloids 0.605 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Piperidines; Ethers; Steroids and steroid derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Azasteroids and derivatives; Benzenoids; Amines; Steroidal alkaloids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 448.283 961 16.010 731137272186981341 731118117882608006 13188 +1 C28H55N5O4 [M + H]+ C28H56N5O4+ Fatty acids 0.362 Fatty amides 0.395 N-acyl amines 0.112 Organic acids and derivatives 0.994 Carboxylic acids and derivatives 0.951 Amino acids, peptides, and analogues 0.793 Amino acids and derivatives 0.779 Alpha amino acids and derivatives 0.625 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Organic carbonic acids and derivatives; Monoalkylamines; Carboxylic acid amides; Ureas; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Primary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 526.432 961 16.013 731137518224856060 731118117920356746 13190 +2 C24H42N2O3 [M + Na]+ C24H42N2NaO3+ Alkaloids 0.859 Lysine alkaloids 0.959 Piperidine alkaloids 0.985 Organic acids and derivatives 0.992 Carboxylic acids and derivatives 0.989 Amino acids, peptides, and analogues 0.566 Amino acids and derivatives 0.564 Amino acids and derivatives 0.564 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Amines; Tertiary amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 429.310 961 16.014 731137289849195655 731118117974882702 13191 +1 C32H57NO3 [M + H]+ C32H58NO3+ Alkaloids 0.169 Tyrosine alkaloids 0.312 Isoquinoline alkaloids 0.094 Organoheterocyclic compounds 0.521 Benzopyrans 0.527 1-benzopyrans 0.580 1-benzopyrans 0.580 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tertiary amines; 1-benzopyrans; Oxacyclic compounds; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 504.442 961 16.015 731137516249338869 731118118016825746 13192 +1 C27H39NO3 [M + H]+ C27H40NO3+ Alkaloids 0.996 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 426.301 961 16.015 731137280609143879 731118118067157398 13193 +1 C33H43NO3 [M + H]+ C33H44NO3+ Terpenoids 0.218 Lysine alkaloids 0.287 Piperidine alkaloids 0.636 Organoheterocyclic compounds 0.981 Benzodioxoles 0.802 Benzodioxoles 0.802 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 502.332 961 16.015 731137556317525206 731118118146849178 13194 +1 C37H54N2O5 [M + H]+ C37H55N2O5+ Amino acids and Peptides 0.836 Linear polyketides 0.680 Open-chain polyketides 0.392 Lipids and lipid-like molecules 0.723 Fatty Acyls 0.561 Fatty amides 0.569 N-acyl amines 0.670 N-acyl amines 0.670 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 607.411 961 16.019 731137298434936071 731118118335592866 13200 +1 C37H75NO5 [M + H]+ C37H76NO5+ Fatty acids 0.906 Linear polyketides 0.451 Open-chain polyketides 0.364 Lipids and lipid-like molecules 0.939 Fatty Acyls 0.883 Fatty amides 0.837 N-acyl amines 0.791 N-acyl amines 0.791 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 614.569 961 16.020 731137293397576891 731118118373341606 13201 +1 C37H73NO5 [M + Na]+ C37H73NNaO5+ Amino acids and Peptides 0.411 Linear polyketides 0.764 Open-chain polyketides 0.658 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Alcohols and polyols 0.704 Secondary alcohols 0.585 Secondary alcohols 0.585 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary alcohols; Carbonyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 634.537 961 16.020 731137324603198871 731118118411090346 13202 +1 C42H68N2O2 [M + H]+ C42H69N2O2+ Terpenoids 0.450 Tryptophan alkaloids 0.313 Hapalindole alkaloids 0.243 Benzenoids 0.971 Benzene and substituted derivatives 0.710 Phenylpropanes 0.605 Phenylpropanes 0.605 Organic compounds; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Benzenoids; Phenylpropanes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 633.534 961 16.021 731137298921475357 731118118448839086 13203 +1 C29H57N5O4 [M + H]+ C29H58N5O4+ Alkaloids 0.721 Oligopeptides 0.121 Dipeptides 0.065 Organic acids and derivatives 0.920 Carboxylic acids and derivatives 0.821 Amino acids, peptides, and analogues 0.528 Amino acids and derivatives 0.523 Amino acids and derivatives 0.523 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 540.448 961 16.022 731137275856997394 731118118490782130 13204 +2 C38H74N2O2 [M + Na]+ C38H74N2NaO2+ Fatty acids 0.978 Fatty amides 0.599 N-acyl ethanolamines (endocannabinoids) 0.150 Lipids and lipid-like molecules 0.934 Fatty Acyls 0.828 Fatty amides 0.849 N-acyl amines 0.781 N-acyl amines 0.781 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 613.565 961 16.024 731137325140069800 731118118532725174 13205 +1 C22H37NO [M + H]+ C22H38NO+ Fatty acids 0.996 Fatty amides 0.992 N-acyl amines 0.995 Lipids and lipid-like molecules 0.857 Fatty Acyls 0.829 Fatty amides 0.818 N-acyl amines 0.890 N-acyl amines 0.890 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 332.295 961 16.025 731137277081734167 731118118574668218 13206 +1 C37H55NO8 [M + H]+ C37H56NO8+ Polyketides 0.631 Macrolides 0.826 Open-chain polyketides 0.657 Lipids and lipid-like molecules 0.578 Lipids and lipid-like molecules 0.578 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 642.401 962 16.026 731137353380318957 731118118612416958 13207 +1 C22H35NO [M + H]+ C22H36NO+ Fatty acids 0.989 Fatty amides 0.976 N-acyl amines 0.963 Lipids and lipid-like molecules 0.898 Fatty Acyls 0.858 Fatty amides 0.885 N-acyl amines 0.885 N-acyl amines 0.885 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 330.279 962 16.031 731137326683573686 731118118692108742 13209 +1 C35H51NO8 [M + H]+ C35H52NO8+ Alkaloids 0.570 Tyrosine alkaloids 0.850 Isoquinoline alkaloids 0.504 Benzenoids 0.830 Phenol ethers 0.640 Anisoles 0.614 Anisoles 0.614 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 614.370 962 16.033 731137347051114122 731118118734051786 13210 +1 C42H80N4O5 [M + K]+ C42H80KN4O5+ Fatty acids 0.985 Spingolipids 0.599 Sphingoid bases 0.070 Lipids and lipid-like molecules 0.912 Fatty Acyls 0.880 Fatty amides 0.831 N-acyl amines 0.811 N-acyl amines 0.811 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Quaternary ammonium salts; Carboxylic acid derivatives; N-acyl amines; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 759.573 962 16.034 731137347785117348 731118118775994830 13211 +1 C20H34O [M - H2O + H]+ C20H33+ Terpenoids 0.993 Diterpenoids 0.912 Labdane diterpenoids 0.416 Lipids and lipid-like molecules 0.939 Prenol lipids 0.948 Diterpenoids 0.789 Diterpenoids 0.789 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Diterpenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 273.258 962 16.036 731137278109338669 731118118813743570 13212 +1 C16H38N4 [M + Na]+ C16H38N4Na+ Alkaloids 0.557 Fatty acyls 0.336 Tricyclic guanidine alkaloids 0.091 Organic nitrogen compounds 1.000 Organonitrogen compounds 1.000 Organonitrogen compounds 1.000 Organic compounds; Organonitrogen compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic nitrogen compounds; Chemical entities 309.299 962 16.037 731137299122801954 731118118855686614 13213 +1 C38H48O11 [M + H]+ C38H49O11+ Shikimates and Phenylpropanoids 0.577 Lignans 0.885 Dibenzocyclooctadienes lignans 0.940 Phenylpropanoids and polyketides 0.309 Tannins 0.566 Hydrolyzable tannins 0.608 Hydrolyzable tannins 0.608 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Tannins; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Lignans, neolignans and related compounds; Dibenzocyclooctadiene lignans; Hydrolyzable tannins; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 681.329 962 16.039 731137291103292570 731118118897629658 13214 +1 C32H36O7 [M + H]+ C32H37O7+ Polyketides 0.700 Macrolides 0.162 Ansa macrolides 0.036 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.741 Alkyl aryl ethers 0.523 Alkyl aryl ethers 0.523 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 533.255 962 16.040 731137328113831359 731118118935378398 13215 +1 C19H38N2O [M + H]+ C19H39N2O+ Fatty acids 0.996 Fatty amides 0.995 N-acyl amines 0.742 Lipids and lipid-like molecules 0.967 Fatty Acyls 0.962 Fatty amides 0.960 N-acyl amines 0.904 N-acyl amines 0.904 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 311.305 963 16.043 731137347999026863 731118119010875878 13217 +1 C41H74NO8P [M + H]+ C41H75NO8P+ Fatty acids 0.999 Glycerophospholipids 1.000 Glycerophosphoethanolamines 0.988 Lipids and lipid-like molecules 0.991 Glycerophospholipids 1.000 Glycerophosphoethanolamines 0.987 Phosphatidylethanolamines 0.969 Phosphatidylethanolamines 0.969 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Amino acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Monoalkylamines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphoethanolamines; Phosphatidylethanolamines; Carbonyl compounds; Glycerophosphoethanolamines; Amines; Primary amines; Alkyl phosphates; Dialkyl phosphates; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 740.523 963 16.044 731137292114119853 731118119052818922 13218 +1 C42H80NO8P [M + Na]+ C42H80NNaO8P+ Fatty acids 0.999 Glycerophospholipids 1.000 Glycerophosphocholines 0.997 Lipids and lipid-like molecules 0.989 Glycerophospholipids 0.999 Glycerophosphocholines 0.996 Phosphatidylcholines 0.990 Phosphatidylcholines 0.990 Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphocholines; Phosphatidylcholines; Carbonyl compounds; Glycerophosphocholines; Amines; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 780.554 963 16.045 731137292483218611 731118119090567662 13219 +1 C22H41NO [M + H]+ C22H42NO+ Fatty acids 1.000 Fatty amides 1.000 N-acyl amines 0.984 Lipids and lipid-like molecules 0.992 Fatty Acyls 0.989 Fatty amides 0.987 N-acyl amines 0.973 N-acyl amines 0.973 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 336.327 963 16.045 731137292751654070 731118119132510706 13220 +1 C33H48N2O2 [M + Na]+ C33H48N2NaO2+ Alkaloids 0.493 Fatty amides 0.165 Terpenoid alkaloids 0.129 Benzenoids 0.850 Benzene and substituted derivatives 0.592 Benzene and substituted derivatives 0.592 Organic compounds; Lipids and lipid-like molecules; Organonitrogen compounds; Organooxygen compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 527.362 963 16.049 731137328956886476 731118119241562618 13222 +1 C32H48N2O2 [M + H]+ C32H49N2O2+ Amino acids and Peptides 0.155 Macrolides 0.224 Macrocyclic tetramic acids 0.235 Lipids and lipid-like molecules 0.861 Steroids and steroid derivatives 0.757 Steroids and steroid derivatives 0.757 Organic compounds; Lipids and lipid-like molecules; Phenols; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 493.380 963 16.049 731137365891927852 731118119203813878 13221 +1 C20H37NO [M + H]+ C20H38NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.997 Lipids and lipid-like molecules 0.988 Fatty Acyls 0.989 Fatty amides 0.980 N-acyl amines 0.984 N-acyl amines 0.984 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 308.295 963 16.051 731137299378654501 731118119312865790 13223 +1 C42H78N2O2 [M + H]+ C42H79N2O2+ Fatty acids 1.000 Fatty amides 0.997 N-acyl amines 0.725 Lipids and lipid-like molecules 0.983 Fatty Acyls 0.975 Fatty amides 0.982 N-acyl amines 0.958 N-acyl amines 0.958 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 643.614 963 16.051 731137348221324978 731118119363197442 13224 +1 C26H39NO3 [M + Na]+ C26H39NNaO3+ Alkaloids 0.830 Pseudoalkaloids (transamidation) 0.499 N-acyl amines 0.143 Lipids and lipid-like molecules 0.650 Fatty Acyls 0.593 Fatty amides 0.469 N-acyl amines 0.577 N-acyl amines 0.577 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acyl amines; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 436.283 963 16.052 731137366554627896 731118119400946182 13225 +1 C21H35NO [M + H]+ C21H36NO+ Fatty acids 0.941 Fatty amides 0.852 N-acyl amines 0.899 Lipids and lipid-like molecules 0.689 Fatty Acyls 0.574 Fatty amides 0.520 N-acyl amines 0.551 N-acyl amines 0.551 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 318.280 963 16.054 731137292441275567 731118119442889226 13226 +1 C26H39NO3 [M + H]+ C26H40NO3+ Alkaloids 0.226 Fatty amides 0.458 N-acyl amines 0.225 Lipids and lipid-like molecules 0.477 Fatty Acyls 0.527 Fatty amides 0.567 N-acyl amines 0.626 N-acyl amines 0.626 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 414.301 963 16.054 731137376620957620 731118119484832270 13227 +2 C37H77NO5 [M + H]+ C37H78NO5+ Fatty acids 1.000 Spingolipids 0.967 Sphingoid bases 0.395 Lipids and lipid-like molecules 0.939 Fatty Acyls 0.945 Fatty amides 0.857 N-acyl amines 0.813 N-acyl amines 0.813 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 616.586 963 16.054 731137292776819896 731118119526775314 13228 +1 C28H39NO3 [M + H]+ C28H40NO3+ Alkaloids 0.364 Lysine alkaloids 0.611 Piperidine alkaloids 0.829 Lipids and lipid-like molecules 0.734 Fatty Acyls 0.737 Fatty amides 0.703 N-acyl amines 0.733 N-acyl amines 0.733 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 438.301 963 16.055 731137302713126195 731118119614855706 13230 +1 C24H47N5O2 [M + H]+ C24H48N5O2+ Alkaloids 0.538 Guanidine alkaloids 0.178 Piperidine alkaloids 0.089 Organoheterocyclic compounds 0.981 Benzodioxoles 0.658 Benzodioxoles 0.658 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Guanidines; Carboxylic acid amides; Acetals; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 438.379 963 16.055 731137383591890913 731118119572912662 13229 +1 C40H74N2O2 [M + H]+ C40H75N2O2+ Fatty acids 1.000 Fatty amides 0.997 N-acyl amines 0.753 Lipids and lipid-like molecules 0.983 Fatty Acyls 0.971 Fatty amides 0.979 N-acyl amines 0.950 N-acyl amines 0.950 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 615.583 963 16.057 731137383814189029 731118119665187358 13231 +1 C23H32O9 [M + H]+ C23H33O9+ Polyketides 0.955 Aromatic polyketides 0.864 Depsides and depsidones 0.951 Benzenoids 0.939 Benzene and substituted derivatives 0.550 Benzoic acids and derivatives 0.547 Benzoic acids and derivatives 0.547 Organic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Alcohols and polyols; Phenols; Anisoles; Benzoic acids and derivatives; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Methyl esters; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 453.213 964 16.059 731137554274899145 731118119702936098 13232 +1 C29H39NO3 [M + H]+ C29H40NO3+ Alkaloids 0.632 Pseudoalkaloids (transamidation) 0.561 Piperidine alkaloids 0.524 Benzenoids 0.804 Benzenoids 0.804 Organic compounds; Organoheterocyclic compounds; Piperidines; Ethers; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 450.301 964 16.060 731137400171974787 731118119744879142 13233 +1 C44H82NO8P [M + H]+ C44H83NO8P+ Fatty acids 1.000 Glycerophospholipids 1.000 Glycerophosphocholines 0.999 Lipids and lipid-like molecules 0.991 Glycerophospholipids 0.999 Glycerophosphocholines 0.997 Phosphatidylcholines 0.993 Phosphatidylcholines 0.993 Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphocholines; Phosphatidylcholines; Carbonyl compounds; Glycerophosphocholines; Amines; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 784.585 964 16.060 731137554551723218 731118119791016490 13234 +1 C42H80NO8P [M + H]+ C42H81NO8P+ Fatty acids 0.999 Glycerophospholipids 1.000 Glycerophosphocholines 0.998 Lipids and lipid-like molecules 0.989 Glycerophospholipids 0.999 Glycerophosphocholines 0.996 Phosphatidylcholines 0.991 Phosphatidylcholines 0.991 Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphocholines; Phosphatidylcholines; Carbonyl compounds; Glycerophosphocholines; Amines; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 758.570 964 16.062 731137554853713108 731118119879096882 13236 +1 C41H77NO9 [M + H]+ C41H78NO9+ Fatty acids 0.999 Spingolipids 0.999 Neutral glycosphingolipids 0.999 Lipids and lipid-like molecules 0.979 Sphingolipids 0.903 Glycosphingolipids 0.926 Neutral glycosphingolipids 0.500 Simple glycosylceramides 0.507 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Sphingolipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Simple glycosylceramides; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Secondary carboxylic acid amides; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Polyols; Glycosphingolipids; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 728.567 964 16.068 731137556426577121 731118119921039926 13237 +1 C31H46N2O3 [M + H]+ C31H47N2O3+ Alkaloids 0.655 Pseudoalkaloids (transamidation) 0.284 Open-chain polyketides 0.182 Organic nitrogen compounds 1.000 Organonitrogen compounds 1.000 Amines 0.817 Aralkylamines 0.560 Aralkylamines 0.560 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 495.359 964 16.069 731137296744631526 731118119958788666 13238 +1 C24H39NO [M + H]+ C24H40NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.994 Lipids and lipid-like molecules 0.904 Fatty Acyls 0.896 Fatty amides 0.908 N-acyl amines 0.897 N-acyl amines 0.897 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 358.311 964 16.069 731137294697811139 731118120000731710 13239 +1 C38H56N2O4 [M + H]+ C38H57N2O4+ Amino acids and Peptides 0.179 Linear polyketides 0.240 Open-chain polyketides 0.062 Lipids and lipid-like molecules 0.714 Fatty Acyls 0.482 Fatty amides 0.572 N-acyl amines 0.665 N-acyl amines 0.665 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 605.432 964 16.072 731137572234908986 731118120038480450 13240 +1 C30H52N2O2 [M + H]+ C30H53N2O2+ Alkaloids 0.848 Pseudoalkaloids (transamidation) 0.590 Piperidine alkaloids 0.658 Lipids and lipid-like molecules 0.534 Lipids and lipid-like molecules 0.534 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 473.411 965 16.076 731137388205625352 731118120076229190 13241 +1 C21H47N5O [M + Na]+ C21H47N5NaO+ Alkaloids 0.458 Ornithine alkaloids 0.143 Polyamines 0.198 Organic acids and derivatives 0.814 Organic carbonic acids and derivatives 0.801 Ureas 0.759 Ureas 0.759 Organic compounds; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Organic carbonic acids and derivatives; Ureas; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 408.369 965 16.077 731137297373777142 731118120113977930 13242 +1 C28H41NO3 [M + H]+ C28H42NO3+ Fatty acids 0.629 Fatty amides 0.606 N-acyl amines 0.173 Lipids and lipid-like molecules 0.619 Fatty Acyls 0.583 Fatty amides 0.705 N-acyl amines 0.766 N-acyl amines 0.766 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 440.316 965 16.081 731137314364902746 731118120155920974 13243 +1 C38H65N3O4 [M + Na]+ C38H65N3NaO4+ Amino acids and Peptides 0.635 Linear polyketides 0.311 Open-chain polyketides 0.103 Organic acids and derivatives 0.979 Carboxylic acids and derivatives 0.968 Amino acids, peptides, and analogues 0.865 Amino acids and derivatives 0.858 Amino acids and derivatives 0.858 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary alcohols; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 650.490 965 16.081 731137305347149115 731118120193669714 13244 +2 C39H72N2O2 [M + H]+ C39H73N2O2+ Fatty acids 1.000 Fatty amides 0.996 N-acyl amines 0.539 Lipids and lipid-like molecules 0.980 Fatty Acyls 0.966 Fatty amides 0.973 N-acyl amines 0.950 N-acyl amines 0.950 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 601.567 965 16.082 731137308971027795 731118120231418454 13245 +1 C41H72N2O2 [M + H]+ C41H73N2O2+ Fatty acids 0.987 Fatty amides 0.909 N-acyl amines 0.771 Lipids and lipid-like molecules 0.948 Fatty Acyls 0.892 Fatty amides 0.906 N-acyl amines 0.837 N-acyl amines 0.837 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 625.567 965 16.083 731137310225124693 731118120306915934 13247 +3 C32H45NO7 [M + K]+ C32H45KNO7+ Alkaloids 0.784 Pseudoalkaloids (transamidation) 0.916 Cytochalasan alkaloids 0.557 Organic acids and derivatives 0.987 Carboxylic acids and derivatives 0.961 Amino acids, peptides, and analogues 0.542 Amino acids and derivatives 0.544 Amino acids and derivatives 0.544 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Ketones; Isoindoles; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Isoindoles and derivatives; Isoindolones; Carbonyl compounds; Benzenoids; Isoindolines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 594.280 965 16.083 731137324838079901 731118120269167194 13246 +1 C33H48N2O2 [M + H]+ C33H49N2O2+ Alkaloids 0.945 Pseudoalkaloids (transamidation) 0.346 Steroidal alkaloids 0.398 Organic acids and derivatives 0.853 Carboxylic acids and derivatives 0.883 Amino acids, peptides, and analogues 0.697 Amino acids and derivatives 0.694 Amino acids and derivatives 0.694 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Phenols; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 505.379 965 16.085 731137331951619551 731118120390802022 13249 +1 C35H52N2O5 [M + H]+ C35H53N2O5+ Amino acids and Peptides 0.417 Oligopeptides 0.678 Depsipeptides 0.081 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.993 Amino acids, peptides, and analogues 0.694 Amino acids and derivatives 0.683 Valine and derivatives 0.519 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenols; Catechols; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Benzenediols; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Valine and derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 581.396 965 16.086 731137338033360426 731118120428550762 13250 +1 C34H40O9 [M + Na]+ C34H40NaO9+ Shikimates and Phenylpropanoids 0.570 Lignans 0.800 Neolignans 0.232 Lignans, neolignans and related compounds 0.510 Lignans, neolignans and related compounds 0.510 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Lignans, neolignans and related compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 615.259 965 16.087 731137338838666811 731118120470493806 13251 +1 C38H54O7 [M + Na]+ C38H54NaO7+ Polyketides 0.427 Linear polyketides 0.260 Open-chain polyketides 0.175 Lipids and lipid-like molecules 0.760 Prenol lipids 0.712 Prenol lipids 0.712 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Secondary alcohols; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 645.377 965 16.087 731137314964688230 731118120512436850 13252 +2 C40H56O4 [M + H]+ C40H57O4+ Terpenoids 1.000 Carotenoids (C40) 0.993 Carotenoids (C40, β-β) 0.711 Lipids and lipid-like molecules 0.989 Prenol lipids 0.995 Tetraterpenoids 0.856 Carotenoids 0.837 Xanthophylls 0.855 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 601.422 965 16.087 731137353317404391 731118120554379894 13253 +1 C34H40O9 [M + H]+ C34H41O9+ Terpenoids 0.802 Triterpenoids 0.870 Limonoids 0.531 Lipids and lipid-like molecules 0.865 Prenol lipids 0.625 Triterpenoids 0.584 Limonoids 0.672 Limonoids 0.672 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Furans; Ketones; Steroids and steroid derivatives; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Triterpenoids; Carbonyl compounds; Limonoids; Methyl esters; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 593.277 965 16.089 731137351924895448 731118120688597634 13256 +1 C33H66NO10P [M + H]+ C33H67NO10P+ Fatty acids 0.723 Glycerophospholipids 0.970 Glycerophosphoserines 0.677 Lipids and lipid-like molecules 0.814 Glycerophospholipids 0.767 Glycerophosphoserines 0.631 Glycerophosphoserines 0.631 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Amino acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Monoalkylamines; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Phosphoethanolamines; Secondary alcohols; Carbonyl compounds; Glycerophosphoserines; Alpha amino acids; Amines; Primary amines; Alkyl phosphates; Dialkyl phosphates; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 668.453 965 16.089 731137361534045974 731118121879779978 13258 +1 C38H57NO7 [M + H]+ C38H58NO7+ Terpenoids 0.517 Tyrosine alkaloids 0.350 Isoquinoline alkaloids 0.437 Benzenoids 0.894 Phenol ethers 0.640 Anisoles 0.595 Anisoles 0.595 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Anisoles; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 640.422 965 16.089 731137401174413460 731118121837836934 13257 +1 C38H53N3O3 [M + H]+ C38H54N3O3+ Alkaloids 0.667 Tryptophan alkaloids 0.482 Steroidal alkaloids 0.139 Benzenoids 0.629 Benzenoids 0.629 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzenoids; Amines; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 600.418 965 16.090 731137431474065860 731118122039163534 13259 +1 C42H82NO8P [M + Na]+ C42H82NNaO8P+ Fatty acids 0.998 Glycerophospholipids 1.000 Glycerophosphocholines 0.995 Lipids and lipid-like molecules 0.986 Glycerophospholipids 0.998 Glycerophosphocholines 0.993 Phosphatidylcholines 0.984 Phosphatidylcholines 0.984 Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphocholines; Phosphatidylcholines; Carbonyl compounds; Glycerophosphocholines; Amines; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 782.568 965 16.090 731137339216154180 731118122102078098 13260 +1 C34H42O14S2 [M + Na]+ C34H42NaO14S2+ Terpenoids 0.771 Steroids 0.605 Ergostane steroids 0.618 Lipids and lipid-like molecules 0.815 Steroids and steroid derivatives 0.864 Sulfated steroids 0.545 Sulfated steroids 0.545 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Organic sulfuric acids and derivatives; Carboxylic acid derivatives; Sulfuric acid monoesters; Carboxylic acid esters; Secondary alcohols; Sulfated steroids; Carbonyl compounds; Oxanes; Sulfuric acid esters; Alkyl sulfates; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 761.189 965 16.090 731137343641144929 731118122185964186 13262 +1 C23H51N5O2 [M + Na]+ C23H51N5NaO2+ Fatty acids 0.420 Fatty amides 0.098 Polyamines 0.084 Organic nitrogen compounds 0.999 Organonitrogen compounds 0.998 Amines 0.655 Amines 0.655 Organic compounds; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 452.395 965 16.090 731137344240930410 731118122144021142 13261 +1 C28H43NO3 [M + H]+ C28H44NO3+ Fatty acids 0.742 Fatty amides 0.894 N-acyl amines 0.506 Lipids and lipid-like molecules 0.962 Fatty Acyls 0.969 Fatty amides 0.967 N-acyl amines 0.952 N-acyl amines 0.952 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 442.332 965 16.091 731137361857007393 731118122223712926 13263 +1 C21H37NO [M + H]+ C21H38NO+ Fatty acids 0.998 Fatty amides 0.981 N-acyl amines 0.919 Lipids and lipid-like molecules 0.744 Fatty Acyls 0.707 Fatty amides 0.689 N-acyl amines 0.703 N-acyl amines 0.703 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 320.295 966 16.092 731137335395143181 731118122265655970 13264 +1 C27H40O3 [M + Na]+ C27H40NaO3+ Terpenoids 0.963 Steroids 0.320 Ophiobolane sesterterpenoids 0.358 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbonyl compounds 0.912 Ketones 0.690 Cyclohexenones 0.557 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Monocarboxylic acids and derivatives; Carbonyl compounds; Cyclic ketones; Organic oxides; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 435.288 966 16.093 731137372825112412 731118122311793318 13265 +1 C40H54O4 [M + H]+ C40H55O4+ Terpenoids 1.000 Carotenoids (C40) 0.990 Carotenoids (C40, β-β) 0.568 Lipids and lipid-like molecules 0.985 Prenol lipids 0.995 Tetraterpenoids 0.814 Carotenoids 0.804 Xanthophylls 0.810 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 599.410 966 16.094 731137353422262007 731118122353736362 13266 +1 C27H41NO [M + K]+ C27H41KNO+ Alkaloids 0.990 Pseudoalkaloids (transamidation) 0.997 Steroidal alkaloids 0.992 Lipids and lipid-like molecules 0.796 Steroids and steroid derivatives 0.877 Steroidal alkaloids 0.844 Conanine-type alkaloids 0.549 Conanine-type alkaloids 0.549 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Trialkylamines; Azasteroids and derivatives; Amines; Tertiary amines; Steroidal alkaloids; Conanine-type alkaloids; N-alkylpyrrolidines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 434.282 966 16.095 731137375207477139 731118122404068014 13267 +1 C42H74N2O2 [M + H]+ C42H75N2O2+ Fatty acids 0.958 Fatty amides 0.829 N-acyl amines 0.519 Lipids and lipid-like molecules 0.944 Fatty Acyls 0.819 Fatty amides 0.878 N-acyl amines 0.838 N-acyl amines 0.838 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 639.583 966 16.095 731137376998444987 731118122446011058 13268 +1 C26H39NO [M + H]+ C26H40NO+ Fatty acids 0.310 Fatty amides 0.509 N-acyl amines 0.261 Lipids and lipid-like molecules 0.700 Lipids and lipid-like molecules 0.700 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 382.311 966 16.098 731137329506340309 731118122496342710 13269 +1 C31H41NO3 [M + H]+ C31H42NO3+ Alkaloids 0.930 Tyrosine alkaloids 0.551 Isoquinoline alkaloids 0.700 Organic oxygen compounds 0.999 Organooxygen compounds 0.997 Ethers 0.666 Alkyl aryl ethers 0.650 Alkyl aryl ethers 0.650 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Piperidines; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Aralkylamines; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 476.316 966 16.099 731137367909388093 731118122534091450 13270 +1 C19H35NO [M + H]+ C19H36NO+ Fatty acids 0.998 Fatty amides 0.993 N-acyl amines 0.791 Lipids and lipid-like molecules 0.794 Fatty Acyls 0.779 Fatty amides 0.759 N-acyl amines 0.700 N-acyl amines 0.700 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 294.280 966 16.102 731137377199771586 731118122584423102 13271 +1 C24H37NO3 [M + H]+ C24H38NO3+ Fatty acids 0.340 Anthranilic acid alkaloids 0.123 Pyridine alkaloids 0.029 Benzenoids 0.986 Benzene and substituted derivatives 0.940 Anilides 0.753 Anilides 0.753 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Anilides; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-arylamides; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 388.285 966 16.102 731137336347250197 731118122626366146 13272 +2 C27H50O15 [M + Na]+ C27H50NaO15+ Carbohydrates 0.542 Saccharides 0.455 Polysaccharides 0.221 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.863 Glycosyl compounds 0.592 O-glycosyl compounds 0.686 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Carboxylic acid derivatives; Carboxylic acid esters; Acetals; Secondary alcohols; Carbonyl compounds; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 637.302 966 16.102 731137435819364840 731118122664114886 13273 +1 C38H70N2O2 [M + H]+ C38H71N2O2+ Fatty acids 0.996 Fatty amides 0.874 N-acyl ethanolamines (endocannabinoids) 0.195 Lipids and lipid-like molecules 0.950 Fatty Acyls 0.915 Fatty amides 0.932 N-acyl amines 0.912 N-acyl amines 0.912 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 587.552 966 16.102 731137436075217395 731118122701863626 13274 +1 C24H43NO2 [M + H]+ C24H44NO2+ Fatty acids 1.000 Fatty amides 0.996 N-acyl ethanolamines (endocannabinoids) 0.988 Lipids and lipid-like molecules 0.937 Fatty Acyls 0.938 Fatty amides 0.927 N-acyl amines 0.921 N-acyl amines 0.921 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acylethanolamines; Secondary carboxylic acid amides; Carbonyl compounds; 1,2-aminoalcohols; Alkanolamines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 378.337 966 16.103 731137371025755977 731118122743806670 13275 +1 C36H40N4O7 [M + Na]+ C36H40N4NaO7+ Alkaloids 0.907 Tryptophan alkaloids 0.134 Pyrroloquinoline alkaloids 0.019 Organoheterocyclic compounds 0.998 Tetrapyrroles and derivatives 1.000 Porphyrins 0.576 Porphyrins 0.576 Organic compounds; Organoheterocyclic compounds; Pyrroles; Porphyrins; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Tetrapyrroles and derivatives; Carbonyl compounds; Substituted pyrroles; Methyl esters; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 663.279 966 16.103 731137474423739028 731118122789944018 13276 +1 C29H38O4 [M + H]+ C29H39O4+ Terpenoids 0.990 Apocarotenoids 0.480 Apocarotenoids (β-) 0.208 Lipids and lipid-like molecules 0.967 Fatty Acyls 0.639 Fatty acids and conjugates 0.545 Branched fatty acids 0.509 Methyl-branched fatty acids 0.502 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Branched fatty acids; Unsaturated fatty acids; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carboxylic acid esters; Carbonyl compounds; Cyclic ketones; Methyl-branched fatty acids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Cyclohexenones; Organic oxygen compounds; Chemical entities 451.285 966 16.104 731137488097170172 731118122827692758 13277 +1 C35H44O11 [M + H]+ C35H45O11+ Polyketides 0.537 Triterpenoids 0.137 Depsides and depsidones 0.108 Benzenoids 0.840 Naphthalenes 0.525 Naphthalenes 0.525 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Naphthalenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 641.297 966 16.104 731137390516686877 731118122878024410 13278 +1 C38H41NO8 [M + H]+ C38H42NO8+ Polyketides 0.678 Macrolides 0.396 Depsides and depsidones 0.204 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.795 Alkyl aryl ethers 0.658 Alkyl aryl ethers 0.658 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 640.290 966 16.106 731137574608885107 731118122919967454 13279 +1 C9H15NO6 [M + H]+ C9H16NO6+ Amino acids and Peptides 0.810 Small peptides 0.843 Aminoacids 0.841 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.998 Amino acids, peptides, and analogues 0.960 Amino acids and derivatives 0.960 Alpha amino acids 0.672 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acids; Carbonyl compounds; Alpha amino acids; Amines; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 234.098 967 16.109 731137374465085308 731118122966104802 13280 +1 C39H79NO5 [M + Na]+ C39H79NNaO5+ Fatty acids 0.693 Linear polyketides 0.225 Open-chain polyketides 0.375 Lipids and lipid-like molecules 0.860 Fatty Acyls 0.576 Fatty Acyls 0.576 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 664.586 967 16.109 731137337907531297 731118123008047846 13281 +1 C20H26O2 [M + H]+ C20H27O2+ Terpenoids 0.987 Diterpenoids 0.299 Apocarotenoids (β-) 0.336 Benzenoids 0.579 Benzenoids 0.579 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organooxygen compounds; Carbonyl compounds; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 299.201 967 16.111 731137374221815660 731118123054185194 13282 +1 C44H74N2O2 [M + H]+ C44H75N2O2+ Fatty acids 0.389 Pseudoalkaloids (transamidation) 0.261 Steroidal alkaloids 0.548 Lipids and lipid-like molecules 0.904 Lipids and lipid-like molecules 0.904 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carbonyl compounds; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 663.583 967 16.111 731137338788335159 731118123108711150 13283 +1 C22H37NO [M + H]+ C22H38NO+ Fatty acids 0.999 Fatty amides 0.998 N-acyl amines 0.957 Lipids and lipid-like molecules 0.813 Fatty Acyls 0.792 Fatty amides 0.817 N-acyl amines 0.809 N-acyl amines 0.809 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 332.295 967 16.114 731137340063403590 731118123196791542 13285 +1 C24H44N2O [M + H]+ C24H45N2O+ Fatty acids 1.000 Fatty amides 0.998 N-acyl amines 0.981 Lipids and lipid-like molecules 0.982 Fatty Acyls 0.977 Fatty amides 0.978 N-acyl amines 0.975 N-acyl amines 0.975 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 377.353 967 16.114 731137342542237270 731118123276483322 13286 +1 C10H25NO3Si [M + H]+ C10H26NO3Si+ Fatty acids 0.842 Fatty amides 0.575 N-acyl amines 0.666 Organic acids and derivatives 0.875 Carboxylic acids and derivatives 0.657 Carboxylic acid derivatives 0.488 Carboxylic acid amides 0.579 Secondary carboxylic acid amides 0.528 Organic compounds; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 236.168 967 16.118 731137575737152908 731118123377146626 13289 +1 C23H41NO [M + H]+ C23H42NO+ Fatty acids 1.000 Fatty amides 1.000 N-acyl amines 0.997 Lipids and lipid-like molecules 0.993 Fatty Acyls 0.991 Fatty amides 0.990 N-acyl amines 0.983 N-acyl amines 0.983 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 348.326 967 16.118 731137576974472605 731118123414895366 13290 +1 C23H37NO [M + H]+ C23H38NO+ Fatty acids 0.872 Fatty amides 0.676 N-acyl amines 0.804 Organoheterocyclic compounds 0.887 Piperidines 0.773 N-acylpiperidines 0.788 N-acylpiperidines 0.788 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 344.295 967 16.119 731137577947551168 731118123549113098 13291 +1 C20H38FNO2 [M + Na]+ C20H38FNNaO2+ Fatty acids 0.960 Fatty amides 0.758 N-acyl amines 0.588 Lipids and lipid-like molecules 0.662 Fatty Acyls 0.680 Fatty amides 0.714 N-acyl amines 0.759 N-acyl amines 0.759 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Organofluorides; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 366.277 968 16.125 731137345742491267 731118123666553618 13296 +1 C20H37NO [M + H]+ C20H38NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.982 Lipids and lipid-like molecules 0.967 Fatty Acyls 0.970 Fatty amides 0.963 N-acyl amines 0.959 N-acyl amines 0.959 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 308.295 968 16.134 731137578346010070 731118123750439706 13298 +1 C27H39NO3 [M + H]+ C27H40NO3+ Alkaloids 0.990 Lysine alkaloids 0.998 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.986 Benzodioxoles 0.986 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 426.301 968 16.137 731137347457961628 731118123834325794 13300 +1 C23H39NO [M + H]+ C23H40NO+ Fatty acids 0.999 Fatty amides 0.996 N-acyl amines 0.971 Lipids and lipid-like molecules 0.930 Fatty Acyls 0.904 Fatty amides 0.906 N-acyl amines 0.886 N-acyl amines 0.886 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 346.311 968 16.138 731137347260829333 731118123876268838 13301 +1 C43H81NO10 [M + H]+ C43H82NO10+ Fatty acids 1.000 Glycerophospholipids 0.861 Glycerophosphoserines 0.821 Lipids and lipid-like molecules 0.993 Glycerophospholipids 0.802 Glycerophosphoserines 0.823 Phosphatidylserines 0.829 Phosphatidylserines 0.829 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty acid esters; Amino acids and derivatives; Monoalkylamines; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Phosphatidylserines; Secondary alcohols; Carbonyl compounds; Tricarboxylic acids and derivatives; Glycerophosphoserines; Alpha amino acids; Amines; Primary amines; Dialkyl phosphates; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 772.594 968 16.141 731137351119589065 731118123914017578 13302 +1 C35H42O9 [M + H]+ C35H43O9+ Terpenoids 0.357 Steroids 0.117 Limonoids 0.026 Benzenoids 0.629 Benzenoids 0.629 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 607.292 969 16.143 731137356953865989 731118123951766318 13303 +1 C23H43NO2 [M + H]+ C23H44NO2+ Fatty acids 0.999 Fatty amides 0.939 N-acyl amines 0.503 Lipids and lipid-like molecules 0.836 Fatty Acyls 0.819 Fatty amides 0.733 N-acyl amines 0.802 N-acyl amines 0.802 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary alcohols; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 366.337 969 16.147 731137349165043382 731118123993709362 13304 +1 C27H39NO3 [M + Na]+ C27H39NNaO3+ Alkaloids 0.507 Pseudoalkaloids (transamidation) 0.563 Open-chain polyketides 0.413 Benzenoids 0.820 Benzene and substituted derivatives 0.609 Benzene and substituted derivatives 0.609 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 448.283 969 16.147 731137351518047957 731118124031458102 13305 +1 C27H53N9O5 [M + H]+ C27H54N9O5+ Amino acids and Peptides 0.794 Oligopeptides 0.872 Tripeptides 0.271 Organic acids and derivatives 0.976 Carboxylic acids and derivatives 0.962 Amino acids, peptides, and analogues 0.766 Amino acids and derivatives 0.752 N-acyl-alpha amino acids and derivatives 0.555 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Azoles; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Primary amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 584.422 969 16.147 731137385730985960 731118124073401146 13306 +2 C27H55NO5 [M + Na]+ C27H55NNaO5+ Fatty acids 0.865 Fatty amides 0.164 N-acyl amines 0.085 Lipids and lipid-like molecules 0.778 Fatty Acyls 0.693 Fatty amides 0.576 Fatty amides 0.576 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Dialkyl ethers; Secondary alcohols; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 496.396 969 16.150 731137349408313020 731118124111149886 13307 +1 C37H55NO8 [M + H]+ C37H56NO8+ Polyketides 0.549 Macrolides 0.550 Open-chain polyketides 0.338 Organic acids and derivatives 0.894 Carboxylic acids and derivatives 0.838 Amino acids, peptides, and analogues 0.648 Amino acids and derivatives 0.649 Amino acids and derivatives 0.649 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 642.401 969 16.150 731137565251392785 731118124148898626 13308 +3 C33H56N4O7 [M + Na]+ C33H56N4NaO7+ Amino acids and Peptides 0.906 Oligopeptides 0.750 Linear peptides 0.086 Organic acids and derivatives 0.990 Carboxylic acids and derivatives 0.972 Amino acids, peptides, and analogues 0.900 Amino acids and derivatives 0.888 Alpha amino acids and derivatives 0.702 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 643.404 969 16.150 731137593898489439 731118124186647366 13309 +1 C42H80NO8P [M + Na]+ C42H80NNaO8P+ Fatty acids 0.999 Glycerophospholipids 1.000 Glycerophosphocholines 0.997 Lipids and lipid-like molecules 0.989 Glycerophospholipids 0.999 Glycerophosphocholines 0.996 Phosphatidylcholines 0.990 Phosphatidylcholines 0.990 Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphocholines; Phosphatidylcholines; Carbonyl compounds; Glycerophosphocholines; Amines; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 780.554 969 16.151 731137594246616681 731118124228590410 13310 +1 C23H41NO2 [M + Na]+ C23H41NNaO2+ Alkaloids 0.719 Pseudoalkaloids (transamidation) 0.528 Phenylethylamines 0.120 Lipids and lipid-like molecules 0.591 Fatty Acyls 0.637 Fatty amides 0.659 N-acyl amines 0.575 N-acyl amines 0.575 Organic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 386.303 969 16.152 731137596129859179 731118124266339150 13311 +1 C30H52N2O2 [M + H]+ C30H53N2O2+ Alkaloids 0.970 Lysine alkaloids 0.934 Piperidine alkaloids 0.917 Organoheterocyclic compounds 0.992 Piperidines 0.977 N-acylpiperidines 0.930 N-acylpiperidines 0.930 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 473.411 969 16.152 731137374976790410 731118124308282194 13312 +1 C23H41NO2 [M + H]+ C23H42NO2+ Fatty acids 0.997 Fatty amides 0.950 N-acyl amines 0.488 Lipids and lipid-like molecules 0.875 Fatty Acyls 0.845 Fatty amides 0.806 N-acyl amines 0.825 N-acyl amines 0.825 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 364.321 969 16.153 731137357599788816 731118124346030934 13313 +1 C35H51NO8 [M + H]+ C35H52NO8+ Alkaloids 0.766 Tyrosine alkaloids 0.881 Isoquinoline alkaloids 0.461 Organic acids and derivatives 0.648 Carboxylic acids and derivatives 0.611 Amino acids, peptides, and analogues 0.597 Amino acids and derivatives 0.596 Amino acids and derivatives 0.596 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Dialkyl ethers; Carboxylic acid esters; Carbonyl compounds; Trialkylamines; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 614.370 969 16.154 731137538613367909 731118124387973978 13314 +1 C27H41NO3 [M + H]+ C27H42NO3+ Alkaloids 0.986 Lysine alkaloids 0.996 Piperidine alkaloids 0.999 Organoheterocyclic compounds 1.000 Benzodioxoles 0.996 Benzodioxoles 0.996 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 428.317 969 16.157 731137403204456619 731118124463471458 13316 +1 C42H80N4O5 [M + K]+ C42H80KN4O5+ Fatty acids 0.970 Spingolipids 0.270 Sphingoid bases 0.026 Organic acids and derivatives 0.976 Carboxylic acids and derivatives 0.950 Amino acids, peptides, and analogues 0.610 Amino acids and derivatives 0.589 Amino acids and derivatives 0.589 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Quaternary ammonium salts; Carboxylic acid derivatives; N-acyl amines; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 759.573 970 16.159 731137375773708185 731118124505414502 13317 +1 C21H40N2O [M + H]+ C21H41N2O+ Fatty acids 0.999 Fatty amides 0.998 N-acyl amines 0.863 Lipids and lipid-like molecules 0.967 Fatty Acyls 0.957 Fatty amides 0.954 N-acyl amines 0.921 N-acyl amines 0.921 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 337.320 970 16.160 731137386313994239 731118124589300590 13319 +8 C31H27F2N7O6 [M + Na]+ C31H27F2N7NaO6+ Alkaloids 0.533 Tryptophan alkaloids 0.269 Quinazoline alkaloids 0.029 Organic acids and derivatives 0.992 Carboxylic acids and derivatives 0.978 Amino acids, peptides, and analogues 0.611 Amino acids and derivatives 0.611 Amino acids and derivatives 0.611 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrimidines and pyrimidine derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Azoles; Aryl fluorides; Carboxylic acid derivatives; Fluorobenzenes; Monocarboxylic acids and derivatives; Carboxylic acids; Diazines; Organofluorides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Aryl halides; Imidolactams; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 654.190 970 16.162 731137631789832069 731118124677380982 13321 +1 C19H40FNO2 [M + Na]+ C19H40FNNaO2+ Alkaloids 0.661 Pseudoalkaloids (transamidation) 0.439 Phenylethylamines 0.227 Organic nitrogen compounds 0.995 Organonitrogen compounds 0.995 Amines 0.988 Aralkylamines 0.656 Aralkylamines 0.656 Organic compounds; Alcohols and polyols; Ethers; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Alkyl fluorides; Organofluorides; 1,2-aminoalcohols; Dialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Alkanolamines; Alkyl halides; Aralkylamines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 356.293 970 16.162 731137377224937411 731118124715129722 13322 +1 C29H57N5O4 [M + H]+ C29H58N5O4+ Alkaloids 0.480 Oligopeptides 0.208 Cyclic peptides 0.080 Organic acids and derivatives 0.973 Carboxylic acids and derivatives 0.925 Amino acids, peptides, and analogues 0.589 Amino acids and derivatives 0.576 Alpha amino acids and derivatives 0.503 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 540.448 970 16.163 731137377854083018 731118124832570242 13324 +1 C33H43NO3 [M + H]+ C33H44NO3+ Terpenoids 0.225 Lysine alkaloids 0.414 Piperidine alkaloids 0.719 Lipids and lipid-like molecules 0.672 Fatty Acyls 0.334 Fatty amides 0.401 N-acyl amines 0.521 N-acyl amines 0.521 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 502.332 970 16.164 731137406954164464 731118124874513286 13325 +1 C22H39NO [M + H]+ C22H40NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.998 Lipids and lipid-like molecules 0.984 Fatty Acyls 0.984 Fatty amides 0.977 N-acyl amines 0.982 N-acyl amines 0.982 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 334.311 970 16.165 731137408405393704 731118124937427850 13326 +1 C28H55N5O4 [M + H]+ C28H56N5O4+ Fatty acids 0.397 Fatty amides 0.342 Polyamines 0.415 Organic acids and derivatives 0.982 Carboxylic acids and derivatives 0.810 Amino acids, peptides, and analogues 0.584 Amino acids and derivatives 0.572 Amino acids and derivatives 0.572 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Organic carbonic acids and derivatives; Monoalkylamines; Carboxylic acid amides; Ureas; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Primary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 526.432 970 16.168 731137378030243791 731118124983565198 13327 +1 C37H40N4O7 [M + H]+ C37H41N4O7+ Alkaloids 0.949 Tryptophan alkaloids 0.038 Pyrrole alkaloids 0.007 Organoheterocyclic compounds 0.999 Tetrapyrroles and derivatives 1.000 Porphyrins 0.511 Porphyrins 0.511 Organic compounds; Organoheterocyclic compounds; Pyrroles; Porphyrins; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Tetrapyrroles and derivatives; Carbonyl compounds; Substituted pyrroles; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 653.297 970 16.169 731137386284634101 731118125025508242 13328 +1 C36H42O10 [M + Na]+ C36H42NaO10+ Terpenoids 0.905 Steroids 0.634 Ergostane steroids 0.160 Lipids and lipid-like molecules 0.911 Steroids and steroid derivatives 0.893 Steroid lactones 0.740 Steroid lactones 0.740 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Ketones; Alcohols and polyols; Ethers; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Steroid lactones; Oxosteroids; Carboxylic acid esters; Cyclic alcohols and derivatives; Hydroxysteroids; Secondary alcohols; Tertiary alcohols; Carbonyl compounds; Furanones; Dihydrofurans; Oxanes; Butenolides; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 657.269 970 16.170 731137383109545944 731118125067451286 13329 +1 C36H42O10 [M + H]+ C36H43O10+ Terpenoids 0.921 Triterpenoids 0.942 Limonoids 0.971 Lipids and lipid-like molecules 0.809 Prenol lipids 0.658 Triterpenoids 0.777 Limonoids 0.899 Limonoids 0.899 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Naphthalenes; Furans; Ketones; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Triterpenoids; Carbonyl compounds; Limonoids; Benzenoids; Methyl esters; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 635.287 970 16.170 731137389426167821 731118125109394330 13330 +1 C42H75N5O [M + H]+ C42H76N5O+ Fatty acids 0.414 Fatty amides 0.404 N-acyl amines 0.568 Organic acids and derivatives 0.994 Carboxylic acids and derivatives 0.980 Amino acids, peptides, and analogues 0.584 Amino acids and derivatives 0.583 Amino acids and derivatives 0.583 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Tertiary amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 666.602 970 16.171 731137390256640025 731118125155531678 13331 +1 C44H82NO8P [M + H]+ C44H83NO8P+ Fatty acids 1.000 Glycerophospholipids 1.000 Glycerophosphocholines 0.999 Lipids and lipid-like molecules 0.990 Glycerophospholipids 0.999 Glycerophosphocholines 0.998 Phosphatidylcholines 0.994 Phosphatidylcholines 0.994 Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphocholines; Phosphatidylcholines; Carbonyl compounds; Glycerophosphocholines; Amines; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 784.585 970 16.172 731137386708258822 731118125197474722 13332 +1 C42H80NO8P [M + H]+ C42H81NO8P+ Fatty acids 0.999 Glycerophospholipids 1.000 Glycerophosphocholines 0.997 Lipids and lipid-like molecules 0.989 Glycerophospholipids 0.999 Glycerophosphocholines 0.996 Phosphatidylcholines 0.990 Phosphatidylcholines 0.990 Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphocholines; Phosphatidylcholines; Carbonyl compounds; Glycerophosphocholines; Amines; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 758.570 970 16.172 731137383373787103 731118125239417766 13333 +1 C34H45NO8 [M + K]+ C34H45KNO8+ Alkaloids 0.721 Tryptophan alkaloids 0.248 Terpenoid alkaloids 0.126 Lipids and lipid-like molecules 0.616 Fatty Acyls 0.487 Fatty acid esters 0.511 Fatty acid esters 0.511 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Methyl esters; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 634.279 970 16.173 731137456480506434 731118125285555114 13334 +1 C35H49NO7 [M + H]+ C35H50NO7+ Alkaloids 0.373 Tyrosine alkaloids 0.721 Isoquinoline alkaloids 0.479 Benzenoids 0.710 Benzenoids 0.710 Organic compounds; Organoheterocyclic compounds; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 596.359 970 16.174 731137491691688713 731118125323303854 13335 +1 C24H39NO [M + H]+ C24H40NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.981 Lipids and lipid-like molecules 0.891 Fatty Acyls 0.885 Fatty amides 0.896 N-acyl amines 0.914 N-acyl amines 0.914 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 358.311 970 16.175 731137458657350227 731118125361052594 13336 +1 C44H76N2O2 [M + H]+ C44H77N2O2+ Alkaloids 0.766 Pseudoalkaloids (transamidation) 0.291 Steroidal alkaloids 0.584 Lipids and lipid-like molecules 0.925 Steroids and steroid derivatives 0.692 Steroids and steroid derivatives 0.692 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 665.598 971 16.175 731137390852231208 731118125402995638 13337 +1 C28H41NO3 [M + H]+ C28H42NO3+ Fatty acids 0.253 Fatty amides 0.541 Piperidine alkaloids 0.305 Lipids and lipid-like molecules 0.840 Fatty Acyls 0.865 Fatty amides 0.867 N-acyl amines 0.875 N-acyl amines 0.875 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 440.316 971 16.178 731137471856824960 731118125440744378 13338 +1 C32H43NO3 [M + H]+ C32H44NO3+ Alkaloids 0.993 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 490.332 971 16.179 731137391573651502 731118125482687422 13339 +1 C26H51N5O3 [M + H]+ C26H52N5O3+ Amino acids and Peptides 0.419 Small peptides 0.226 Open-chain polyketides 0.101 Organic acids and derivatives 0.959 Carboxylic acids and derivatives 0.947 Amino acids, peptides, and analogues 0.723 Amino acids and derivatives 0.708 Alpha amino acids and derivatives 0.543 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 482.406 971 16.186 731137492048204565 731118125562379206 13341 +1 C28H46O4 [M + H]+ C28H47O4+ Terpenoids 0.993 Meroterpenoids 0.994 Prenyl quinone meroterpenoids 0.997 Lipids and lipid-like molecules 0.881 Prenol lipids 0.900 Quinone and hydroquinone lipids 0.979 Vitamin E compounds 0.989 Tocopherols 0.811 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Benzopyrans; Alkyl aryl ethers; Tocopherols; Ethers; Prenol lipids; Organooxygen compounds; Quinone and hydroquinone lipids; Vitamin E compounds; Diterpenoids; Benzenoids; 1-benzopyrans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 447.348 971 16.189 731137394379640894 731118125646265294 13343 +1 C22H37NO [M + H]+ C22H38NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.996 Lipids and lipid-like molecules 0.935 Fatty Acyls 0.928 Fatty amides 0.929 N-acyl amines 0.926 N-acyl amines 0.926 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 332.296 971 16.189 731137474146914955 731118125730151382 13345 +1 C22H37NO [M + Na]+ C22H37NNaO+ Fatty acids 0.997 Fatty amides 0.924 Primary amides 0.298 Lipids and lipid-like molecules 0.837 Fatty Acyls 0.774 Fatty amides 0.792 N-acyl amines 0.672 N-acyl amines 0.672 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 354.277 971 16.190 731137401115693198 731118125843397598 13348 +1 C17H36FNO2 [M + Na]+ C17H36FNNaO2+ Fatty acids 0.965 Fatty amides 0.867 N-acyl ethanolamines (endocannabinoids) 0.534 Lipids and lipid-like molecules 0.669 Fatty Acyls 0.665 Fatty amides 0.705 N-acyl amines 0.690 N-acyl amines 0.690 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Alkyl fluorides; Carboxylic acid derivatives; N-acyl amines; Organofluorides; 1,2-aminoalcohols; Amines; Alkanolamines; Alkyl halides; Fatty Acyls; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 328.262 972 16.192 731137409294586172 731118125918895078 13350 +1 C24H47N5O2 [M + H]+ C24H48N5O2+ Alkaloids 0.785 Pseudoalkaloids (transamidation) 0.272 Purine alkaloids 0.110 Organoheterocyclic compounds 0.940 Heteroaromatic compounds 0.925 Heteroaromatic compounds 0.925 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 438.380 972 16.193 731137539489977457 731118125956643818 13351 +1 C42H72N2O2 [M + Na]+ C42H72N2NaO2+ Fatty acids 0.981 Fatty amides 0.898 N-acyl amines 0.176 Lipids and lipid-like molecules 0.973 Fatty Acyls 0.940 Fatty amides 0.975 N-acyl amines 0.898 N-acyl amines 0.898 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 659.549 972 16.193 731137574608885105 731118125994392558 13352 +1 C32H36O8 [M + H]+ C32H37O8+ Polyketides 0.827 Aromatic polyketides 0.308 Depsides and depsidones 0.367 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.636 Alkyl aryl ethers 0.561 Alkyl aryl ethers 0.561 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 549.250 972 16.194 731137397634420817 731118126036335602 13353 +1 C29H47NO5 [M - H2O + H]+ C29H46NO4+ Alkaloids 0.959 Lysine alkaloids 0.996 Piperidine alkaloids 0.996 Organoheterocyclic compounds 0.989 Benzodioxoles 0.593 Benzodioxoles 0.593 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Secondary alcohols; Tertiary carboxylic acid amides; Tertiary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 472.343 972 16.194 731137422712164751 731118126078278646 13354 +1 C43H81NO10 [M + H]+ C43H82NO10+ Fatty acids 1.000 Glycerophospholipids 0.807 Glycerophosphoserines 0.875 Lipids and lipid-like molecules 0.993 Glycerophospholipids 0.718 Glycerophosphoserines 0.877 Phosphatidylserines 0.836 Phosphatidylserines 0.836 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty acid esters; Amino acids and derivatives; Monoalkylamines; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Phosphatidylserines; Secondary alcohols; Carbonyl compounds; Tricarboxylic acids and derivatives; Glycerophosphoserines; Alpha amino acids; Amines; Primary amines; Dialkyl phosphates; Fatty Acyls; Organic oxides; L-alpha-amino acids; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 772.594 972 16.195 731137398322286684 731118126120221690 13355 +1 C42H72N2O2 [M + H]+ C42H73N2O2+ Fatty acids 0.961 Fatty amides 0.787 N-acyl amines 0.404 Lipids and lipid-like molecules 0.931 Fatty Acyls 0.824 Fatty amides 0.875 N-acyl amines 0.843 N-acyl amines 0.843 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 637.567 972 16.195 731137401350574247 731118126157970430 13356 +1 C50H82N2O4 [M + H]+ C50H83N2O4+ Fatty acids 0.880 Fatty amides 0.858 N-acyl amines 0.551 Lipids and lipid-like molecules 0.871 Fatty Acyls 0.817 Fatty amides 0.884 N-acyl amines 0.898 N-acyl amines 0.898 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 775.633 972 16.196 731137414428414307 731118126199913474 13357 +1 C20H35NO [M + H]+ C20H36NO+ Fatty acids 0.999 Fatty amides 0.998 N-acyl amines 0.994 Lipids and lipid-like molecules 0.971 Fatty Acyls 0.970 Fatty amides 0.965 N-acyl amines 0.974 N-acyl amines 0.974 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 306.280 972 16.201 731137399903539321 731118126405434382 13361 +1 C42H74N2O2 [M + H]+ C42H75N2O2+ Fatty acids 0.991 Fatty amides 0.892 N-acyl ethanolamines (endocannabinoids) 0.196 Lipids and lipid-like molecules 0.949 Fatty Acyls 0.901 Fatty amides 0.924 N-acyl amines 0.836 N-acyl amines 0.836 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 639.583 972 16.202 731137422905102742 731118126455766034 13362 +1 C29H43NO3 [M + H]+ C29H44NO3+ Fatty acids 0.668 Fatty amides 0.698 N-acyl amines 0.191 Lipids and lipid-like molecules 0.950 Fatty Acyls 0.954 Fatty amides 0.960 N-acyl amines 0.924 N-acyl amines 0.924 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 454.332 972 16.206 731137403242205365 731118126699035690 13368 +1 C31H43NO4 [M + H]+ C31H44NO4+ Alkaloids 0.768 Lysine alkaloids 0.556 Piperidine alkaloids 0.935 Organoheterocyclic compounds 0.955 Piperidines 0.894 N-acylpiperidines 0.826 N-acylpiperidines 0.826 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Phenols; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 494.326 972 16.206 731137405406466258 731118126657092646 13367 +1 C40H70N2O2 [M + H]+ C40H71N2O2+ Fatty acids 0.989 Fatty amides 0.882 N-acyl amines 0.163 Lipids and lipid-like molecules 0.972 Fatty Acyls 0.955 Fatty amides 0.974 N-acyl amines 0.912 N-acyl amines 0.912 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 611.552 972 16.206 731137494736753460 731118126615149602 13366 +1 C30H50N2O3 [M + H]+ C30H51N2O3+ Fatty acids 0.753 Fatty amides 0.528 N-acyl amines 0.212 Lipids and lipid-like molecules 0.914 Fatty Acyls 0.906 Fatty amides 0.928 N-acyl amines 0.941 N-acyl amines 0.941 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 487.390 972 16.206 731137404701823174 731118126736784430 13369 +1 C28H43NO3 [M + H]+ C28H44NO3+ Fatty acids 0.781 Fatty amides 0.914 N-acyl amines 0.588 Lipids and lipid-like molecules 0.945 Fatty Acyls 0.959 Fatty amides 0.955 N-acyl amines 0.937 N-acyl amines 0.937 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 442.332 972 16.206 731137406450847976 731118126774533170 13370 +1 C48H78N2O4 [M + H]+ C48H79N2O4+ Fatty acids 0.320 Linear polyketides 0.253 Open-chain polyketides 0.392 Lipids and lipid-like molecules 0.824 Fatty Acyls 0.503 Fatty amides 0.639 N-acyl amines 0.676 N-acyl amines 0.676 Organic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 747.604 972 16.206 731137407809802514 731118126816476214 13371 +1 C24H41NO [M + H]+ C24H42NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.997 Lipids and lipid-like molecules 0.976 Fatty Acyls 0.969 Fatty amides 0.963 N-acyl amines 0.956 N-acyl amines 0.956 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 360.327 973 16.210 731137408757715244 731118126854224954 13372 +1 C28H48N2O3 [M + H]+ C28H49N2O3+ Alkaloids 0.471 Pseudoalkaloids (transamidation) 0.366 N-acyl amines 0.228 Organic acids and derivatives 0.974 Carboxylic acids and derivatives 0.967 Amino acids, peptides, and analogues 0.714 Amino acids and derivatives 0.713 Amino acids and derivatives 0.713 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 461.374 973 16.213 731137403724550336 731118126996831294 13373 +1 C25H42N2O3 [M + H]+ C25H43N2O3+ Alkaloids 0.563 Ornithine alkaloids 0.520 Polyamines 0.067 Benzenoids 0.907 Benzene and substituted derivatives 0.590 Benzene and substituted derivatives 0.590 Organic compounds; Organoheterocyclic compounds; Ketones; Pyrrolidines; Ethers; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 419.325 973 16.214 731137406291464413 731118127038774338 13374 +2 C28H47N3O3 [M + H]+ C28H48N3O3+ Alkaloids 0.478 Steroids 0.455 Steroidal alkaloids 0.377 Lipids and lipid-like molecules 0.911 Steroids and steroid derivatives 0.914 Hydroxysteroids 0.677 Hydroxysteroids 0.677 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Hydroxysteroids; Secondary alcohols; Carbonyl compounds; Trialkylamines; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 474.369 973 16.214 731137407017079036 731118127114271814 13375 +1 C26H41NO3 [M + H]+ C26H42NO3+ Alkaloids 0.327 Fatty amides 0.233 Isoquinoline alkaloids 0.053 Lipids and lipid-like molecules 0.531 Fatty Acyls 0.611 Fatty amides 0.647 N-acyl amines 0.579 N-acyl amines 0.579 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 416.316 973 16.216 731137407847551260 731118127189769290 13377 +1 C32H46N2O2 [M + H]+ C32H47N2O2+ Alkaloids 0.859 Pseudoalkaloids (transamidation) 0.467 Steroidal alkaloids 0.184 Benzenoids 0.980 Phenols 0.878 1-hydroxy-2-unsubstituted benzenoids 0.908 1-hydroxy-2-unsubstituted benzenoids 0.908 Organic compounds; Organoheterocyclic compounds; Phenols; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 491.364 973 16.219 731137415426658669 731118127265266770 13380 +1 C23H45NO3S [M + Na]+ C23H45NNaO3S+ Alkaloids 0.358 Lysine alkaloids 0.328 Piperidine alkaloids 0.553 Lipids and lipid-like molecules 0.803 Fatty Acyls 0.812 Fatty amides 0.837 N-acyl amines 0.805 N-acyl amines 0.805 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 438.299 973 16.222 731137440340824567 731118127307209814 13381 +1 C26H41NO2 [M + H]+ C26H42NO2+ Fatty acids 1.000 Fatty amides 0.997 N-acyl amines 0.985 Lipids and lipid-like molecules 0.989 Fatty Acyls 0.988 Fatty amides 0.990 N-acyl amines 0.969 N-acyl amines 0.969 Organic compounds; Lipids and lipid-like molecules; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 400.321 974 16.225 731137412033466689 731118127344958554 13382 +1 C26H39NO [M + H]+ C26H40NO+ Terpenoids 0.311 Fatty amides 0.266 N-acyl amines 0.246 Lipids and lipid-like molecules 0.899 Steroids and steroid derivatives 0.527 Steroids and steroid derivatives 0.527 Organic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 382.311 974 16.226 731137412301902167 731118127386901598 13383 +2 C37H40N4O6 [M + H]+ C37H41N4O6+ Alkaloids 0.863 Tryptophan alkaloids 0.236 Carboline alkaloids 0.022 Organoheterocyclic compounds 0.994 Tetrapyrroles and derivatives 0.996 Tetrapyrroles and derivatives 0.996 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Pyrroles; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Tetrapyrroles and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Substituted pyrroles; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 637.302 974 16.227 731137432933683662 731118127424650338 13384 +1 C38H54O7 [M + Na]+ C38H54NaO7+ Polyketides 0.333 Carotenoids (C40) 0.112 Bisnaphthalenes 0.048 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.721 Alkyl aryl ethers 0.571 Alkyl aryl ethers 0.571 Organic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 645.377 974 16.227 731137422217236868 731118127504342122 13386 +1 C40H61NO7 [M + H]+ C40H62NO7+ Polyketides 0.803 Linear polyketides 0.868 Open-chain polyketides 0.940 Lipids and lipid-like molecules 0.645 Prenol lipids 0.602 Prenol lipids 0.602 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Secondary alcohols; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 668.453 974 16.227 731137423127400857 731118127546285166 13387 +1 C38H57NO7 [M + H]+ C38H58NO7+ Polyketides 0.638 Macrolides 0.751 Open-chain polyketides 0.812 Lipids and lipid-like molecules 0.615 Lipids and lipid-like molecules 0.615 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Secondary alcohols; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 640.422 974 16.227 731137434447827420 731118127466593382 13385 +3 C36H53N3O6 [M + H3N + H]+ C36H57N4O6+ Polyketides 0.432 Macrolides 0.681 Open-chain polyketides 0.616 Lipids and lipid-like molecules 0.506 Prenol lipids 0.634 Prenol lipids 0.634 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 641.425 974 16.229 731137617663416124 731118127588228210 13388 +1 C27H54N8O7 [M + H]+ C27H55N8O7+ Amino acids and Peptides 0.973 Oligopeptides 0.975 Cyclic peptides 0.875 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.998 Amino acids, peptides, and analogues 0.981 Peptides 0.835 Oligopeptides 0.636 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Primary carboxylic acid amides; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Pyrrolidinecarboxamides; Alpha amino acid amides; N-acylpyrrolidines; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Valine and derivatives; Proline and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Oligopeptides; Chemical entities 603.416 974 16.230 731137565024900356 731118127625976950 13389 +1 C35H40N4O3 [M + H]+ C35H41N4O3+ Alkaloids 0.934 Tryptophan alkaloids 0.700 Aspidosperma type 0.073 Organic acids and derivatives 0.915 Carboxylic acids and derivatives 0.903 Amino acids, peptides, and analogues 0.780 Amino acids and derivatives 0.779 Amino acids and derivatives 0.779 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 565.317 974 16.231 731137441930465799 731118127743417474 13392 +1 C23H28O6 [M + H]+ C23H29O6+ Shikimates and Phenylpropanoids 0.999 Lignans 0.998 Furofuranoid lignans 0.597 Lignans, neolignans and related compounds 0.934 Furanoid lignans 0.616 Furofuran lignans 0.530 Furofuran lignans 0.530 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Furofuran lignans; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Dimethoxybenzenes; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 401.197 974 16.231 731137461182321240 731118127667919994 13390 +1 C25H32O8 [M + H]+ C25H33O8+ Shikimates and Phenylpropanoids 0.999 Lignans 0.999 Dibenzocyclooctadienes lignans 0.740 Lignans, neolignans and related compounds 0.966 Furanoid lignans 0.688 Furanoid lignans 0.688 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 461.218 974 16.231 731137470837609076 731118127705668734 13391 +1 C35H51NO8 [M + H]+ C35H52NO8+ Alkaloids 0.555 Tyrosine alkaloids 0.723 Open-chain polyketides 0.421 Organic acids and derivatives 0.696 Carboxylic acids and derivatives 0.633 Amino acids, peptides, and analogues 0.520 Amino acids and derivatives 0.519 Amino acids and derivatives 0.519 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Dialkyl ethers; Carboxylic acid esters; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 614.370 974 16.231 731137480752943814 731118127785360518 13393 +1 C35H48O8 [M + Na]+ C35H48NaO8+ Polyketides 0.617 Phloroglucinols 0.242 Depsides and depsidones 0.076 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.720 Alkyl aryl ethers 0.682 Alkyl aryl ethers 0.682 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 619.325 974 16.231 731137623661270899 731118127823109258 13394 +1 C37H55NO8 [M + H]+ C37H56NO8+ Polyketides 0.522 Linear polyketides 0.623 Open-chain polyketides 0.665 Benzenoids 0.876 Phenol ethers 0.760 Anisoles 0.727 Anisoles 0.727 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Anisoles; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 642.401 974 16.231 731137644423075869 731118127860857998 13395 +1 C30H46N2O3 [M + H]+ C30H47N2O3+ Alkaloids 0.338 Fatty amides 0.084 N-acyl amines 0.038 Organic acids and derivatives 0.915 Carboxylic acids and derivatives 0.902 Amino acids, peptides, and analogues 0.516 Amino acids and derivatives 0.515 Amino acids and derivatives 0.515 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 483.358 974 16.236 731137633228478387 731118127978298518 13397 +1 C28H39NO3 [M + H]+ C28H40NO3+ Alkaloids 0.418 Lysine alkaloids 0.648 Piperidine alkaloids 0.879 Lipids and lipid-like molecules 0.719 Fatty Acyls 0.718 Fatty amides 0.681 N-acyl amines 0.731 N-acyl amines 0.731 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 438.301 974 16.238 731137477129065129 731118128020241562 13399 +1 C32H50N2O3 [M + H]+ C32H51N2O3+ Alkaloids 0.158 Ornithine alkaloids 0.058 Polyamines 0.034 Benzenoids 0.940 Phenol ethers 0.596 Phenol ethers 0.596 Organic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 511.390 974 16.239 731137445747282457 731118128095739038 13400 +1 C47H78N2O4 [M + H]+ C47H79N2O4+ Amino acids and Peptides 0.248 Linear polyketides 0.266 Open-chain polyketides 0.214 Lipids and lipid-like molecules 0.820 Fatty Acyls 0.451 Fatty amides 0.494 N-acyl amines 0.522 N-acyl amines 0.522 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 735.604 974 16.241 731137575611323778 731118128171236518 13403 +1 C23H41NO2 [M + H]+ C23H42NO2+ Fatty acids 0.987 Fatty amides 0.938 N-acyl amines 0.898 Lipids and lipid-like molecules 0.920 Fatty Acyls 0.900 Fatty amides 0.870 N-acyl amines 0.894 N-acyl amines 0.894 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 364.321 975 16.243 731137480878772953 731118128213179562 13404 +1 C28H46O3 [M + H]+ C28H47O3+ Terpenoids 0.998 Meroterpenoids 1.000 Prenyl quinone meroterpenoids 1.000 Lipids and lipid-like molecules 0.890 Prenol lipids 0.901 Quinone and hydroquinone lipids 0.994 Vitamin E compounds 0.998 Tocopherols 0.780 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Benzopyrans; Alkyl aryl ethers; Tocopherols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Quinone and hydroquinone lipids; Vitamin E compounds; Diterpenoids; Carbonyl compounds; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 431.353 975 16.246 731137484183884518 731118128288677038 13405 +1 C50H76N2O4 [M + H]+ C50H77N2O4+ Alkaloids 0.275 Fatty amides 0.426 N-acyl amines 0.434 Lipids and lipid-like molecules 0.737 Fatty Acyls 0.530 Fatty amides 0.655 N-acyl amines 0.665 N-acyl amines 0.665 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 769.588 975 16.247 731137498515821389 731118128339008690 13407 +1 C21H35NO [M + H]+ C21H36NO+ Fatty acids 0.879 Fatty amides 0.674 N-acyl amines 0.678 Lipids and lipid-like molecules 0.543 Lipids and lipid-like molecules 0.543 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 318.280 975 16.254 731137499144967001 731118128380951734 13408 +1 C21H37NO [M + H]+ C21H38NO+ Fatty acids 0.999 Fatty amides 0.995 N-acyl amines 0.994 Lipids and lipid-like molecules 0.902 Fatty Acyls 0.895 Fatty amides 0.885 N-acyl amines 0.931 N-acyl amines 0.931 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 320.295 975 16.257 731137447030739492 731118128431283386 13409 +1 C25H45NO2 [M + H]+ C25H46NO2+ Fatty acids 1.000 Fatty amides 0.995 N-acyl ethanolamines (endocannabinoids) 0.796 Lipids and lipid-like molecules 0.935 Fatty Acyls 0.926 Fatty amides 0.916 N-acyl amines 0.926 N-acyl amines 0.926 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 392.353 976 16.259 731137651888937080 731118128477420734 13410 +2 C46H78O10 [M + H]+ C46H79O10+ Fatty acids 0.992 Glycerolipids 0.998 Diacylglycerols 0.684 Lipids and lipid-like molecules 0.980 Glycerolipids 0.992 Triradylcglycerols 0.674 Triacylglycerols 0.606 Triacylglycerols 0.606 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Glycerolipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Carboxylic acid derivatives; Triacylglycerols; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Tricarboxylic acids and derivatives; Diradylglycerols; Triradylcglycerols; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 791.570 976 16.261 731137652463556750 731118128510975170 13411 +1 C43H76N2O2 [M + H]+ C43H77N2O2+ Fatty acids 0.994 Fatty amides 0.966 N-acyl ethanolamines (endocannabinoids) 0.371 Lipids and lipid-like molecules 0.940 Fatty Acyls 0.865 Fatty amides 0.904 N-acyl amines 0.847 N-acyl amines 0.847 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 653.598 976 16.261 731137652614551705 731118128552918214 13412 +1 C28H41NO3 [M + H]+ C28H42NO3+ Fatty acids 0.319 Fatty amides 0.692 N-acyl amines 0.259 Lipids and lipid-like molecules 0.757 Fatty Acyls 0.743 Fatty amides 0.794 N-acyl amines 0.817 N-acyl amines 0.817 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 440.317 976 16.262 731137505444811668 731118128628415694 13414 +1 C37H38N4O7 [M + H]+ C37H39N4O7+ Alkaloids 0.922 Tryptophan alkaloids 0.499 Pyrroloquinoline alkaloids 0.132 Organoheterocyclic compounds 0.991 Tetrapyrroles and derivatives 0.986 Tetrapyrroles and derivatives 0.986 Organic compounds; Organoheterocyclic compounds; Pyrroles; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Tetrapyrroles and derivatives; Carbonyl compounds; Substituted pyrroles; Methyl esters; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 651.281 976 16.264 731137486092292849 731118128666164434 13415 +2 C34H49NO8 [M + K]+ C34H49KNO8+ Polyketides 0.458 Macrolides 0.957 Ansa macrolides 0.246 Benzenoids 0.527 Benzenoids 0.527 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Dialkyl ethers; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 638.305 976 16.265 731137503142138745 731118128724884694 13416 +1 C23H37NO [M + H]+ C23H38NO+ Fatty acids 0.675 Lysine alkaloids 0.493 Piperidine alkaloids 0.631 Organoheterocyclic compounds 0.948 Piperidines 0.883 N-acylpiperidines 0.881 N-acylpiperidines 0.881 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 344.295 976 16.266 731137504408818571 731118128821353694 13418 +1 C42H80NO8P [M + Na]+ C42H80NNaO8P+ Fatty acids 1.000 Glycerophospholipids 1.000 Glycerophosphocholines 0.999 Lipids and lipid-like molecules 0.991 Glycerophospholipids 0.999 Glycerophosphocholines 0.998 Phosphatidylcholines 0.994 Phosphatidylcholines 0.994 Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphocholines; Phosphatidylcholines; Carbonyl compounds; Glycerophosphocholines; Amines; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 780.554 976 16.266 731137633601771461 731118128762633434 13417 +1 C26H39NO3 [M + H]+ C26H40NO3+ Amino acids and Peptides 0.407 Linear polyketides 0.734 3-acyl tetramic acids 0.631 Benzenoids 0.890 Phenols 0.832 1-hydroxy-2-unsubstituted benzenoids 0.823 1-hydroxy-2-unsubstituted benzenoids 0.823 Organic compounds; Organoheterocyclic compounds; Phenols; Lactams; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 414.301 976 16.268 731137495072297788 731118128863296738 13419 +2 C35H36N4O5 [M + H]+ C35H37N4O5+ Alkaloids 0.963 Tryptophan alkaloids 0.161 Pyrrole alkaloids 0.009 Organoheterocyclic compounds 0.998 Tetrapyrroles and derivatives 0.999 Chlorins 0.581 Chlorins 0.581 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Pyrroles; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Chlorins; Carboxylic acid derivatives; Carboxylic acid esters; Tetrapyrroles and derivatives; Carbonyl compounds; Substituted pyrroles; Methyl esters; Fatty Acyls; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 593.277 976 16.268 731137450323268139 731118128905239782 13420 +1 C20H39NO [M + H]+ C20H40NO+ Fatty acids 1.000 Fatty amides 1.000 N-acyl amines 0.931 Lipids and lipid-like molecules 0.967 Fatty Acyls 0.968 Fatty amides 0.964 N-acyl amines 0.924 N-acyl amines 0.924 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 310.311 976 16.269 731137495269430087 731118128942988522 13421 +1 C9H15NO6 [M + H]+ C9H16NO6+ Amino acids and Peptides 0.830 Small peptides 0.870 Aminoacids 0.865 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.970 Amino acids and derivatives 0.970 Alpha amino acids 0.713 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acids; Carbonyl compounds; Alpha amino acids; Amines; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 234.098 976 16.269 731137453414470199 731118128980737262 13422 +1 C44H76N2O2 [M + H]+ C44H77N2O2+ Alkaloids 0.810 Pseudoalkaloids (transamidation) 0.508 Steroidal alkaloids 0.740 Lipids and lipid-like molecules 0.921 Steroids and steroid derivatives 0.778 Azasteroids and derivatives 0.598 Azasteroids and derivatives 0.598 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Azasteroids and derivatives; Amines; Tertiary amines; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 665.597 976 16.272 731137633996036044 731118129060429042 13423 +1 C38H56N2O4 [M + H]+ C38H57N2O4+ Fatty acids 0.194 Fatty amides 0.333 N-acyl amines 0.155 Lipids and lipid-like molecules 0.839 Fatty Acyls 0.599 Fatty amides 0.694 N-acyl amines 0.794 N-acyl amines 0.794 Organic compounds; Lipids and lipid-like molecules; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 605.432 976 16.273 731137469759672932 731118129098177782 13424 +1 C22H39NO [M + H]+ C22H40NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.998 Lipids and lipid-like molecules 0.985 Fatty Acyls 0.984 Fatty amides 0.978 N-acyl amines 0.983 N-acyl amines 0.983 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 334.311 976 16.274 731137470623699569 731118129173675258 13425 +1 C40H54O4 [M + H]+ C40H55O4+ Terpenoids 1.000 Carotenoids (C40) 0.995 Carotenoids (C40, β-β) 0.633 Lipids and lipid-like molecules 0.985 Prenol lipids 0.993 Tetraterpenoids 0.875 Carotenoids 0.845 Xanthophylls 0.863 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 599.411 976 16.274 731137494535426844 731118129219812606 13426 +1 C38H53N3O3 [M + H]+ C38H54N3O3+ Alkaloids 0.612 Tryptophan alkaloids 0.455 Open-chain polyketides 0.169 Lipids and lipid-like molecules 0.524 Lipids and lipid-like molecules 0.524 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 600.418 977 16.277 731137502286500718 731118129425333510 13429 +1 C45H76N2O2 [M + H]+ C45H77N2O2+ Alkaloids 0.675 Lysine alkaloids 0.369 Piperidine alkaloids 0.556 Organoheterocyclic compounds 0.884 Piperidines 0.892 N-acylpiperidines 0.803 N-acylpiperidines 0.803 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 677.598 977 16.277 731137653931563175 731118129471470858 13430 +1 C43H74N2O2 [M + H]+ C43H75N2O2+ Fatty acids 0.992 Fatty amides 0.805 N-acyl ethanolamines (endocannabinoids) 0.113 Lipids and lipid-like molecules 0.965 Fatty Acyls 0.881 Fatty amides 0.920 N-acyl amines 0.874 N-acyl amines 0.874 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 651.583 977 16.277 731137495005188919 731118129555356946 13432 +1 C29H41NO3 [M + H]+ C29H42NO3+ Alkaloids 0.993 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 452.316 977 16.277 731137522322691099 731118129517608206 13431 +1 C19H40FNO2 [M + Na]+ C19H40FNNaO2+ Fatty acids 0.717 Pseudoalkaloids (transamidation) 0.105 Tropane alkaloids 0.025 Organic oxygen compounds 0.999 Organooxygen compounds 0.985 Ethers 0.837 Dialkyl ethers 0.699 Dialkyl ethers 0.699 Organic compounds; Ethers; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Alkyl fluorides; Dialkyl ethers; Organofluorides; Amines; Alkyl halides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 356.293 977 16.283 731137503762895750 731118129635048730 13434 +1 C45H80O3 [M + H]+ C45H81O3+ Terpenoids 0.993 Meroterpenoids 0.102 Prenyl quinone meroterpenoids 0.280 Lipids and lipid-like molecules 0.997 Fatty Acyls 0.761 Fatty acid esters 0.514 Fatty acid esters 0.514 Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 669.621 977 16.283 731137495332344649 731118129672797470 13435 +1 C41H81NO5 [M + H]+ C41H82NO5+ Fatty acids 0.966 Linear polyketides 0.569 Open-chain polyketides 0.277 Lipids and lipid-like molecules 0.867 Fatty Acyls 0.801 Fatty amides 0.596 Fatty amides 0.596 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 668.617 977 16.284 731137504845026192 731118129710546210 13436 +1 C28H43NO3 [M + H]+ C28H44NO3+ Fatty acids 0.577 Fatty amides 0.942 N-acyl amines 0.801 Lipids and lipid-like molecules 0.747 Fatty Acyls 0.745 Fatty amides 0.847 N-acyl amines 0.880 N-acyl amines 0.880 Organic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 442.332 977 16.284 731137509836248016 731118129748294950 13437 +1 C21H40N2O [M + H]+ C21H41N2O+ Fatty acids 0.999 Fatty amides 0.997 N-acyl amines 0.782 Lipids and lipid-like molecules 0.960 Fatty Acyls 0.951 Fatty amides 0.950 N-acyl amines 0.898 N-acyl amines 0.898 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 337.320 977 16.285 731137506099123112 731118129865735474 13440 +1 C36H44O11 [M + H]+ C36H45O11+ Polyketides 0.841 Triterpenoids 0.358 Tetraketide meroterpenoids 0.567 Benzenoids 0.747 Benzenoids 0.747 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Ketones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Methyl esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 653.297 977 16.285 731137632184096652 731118129827986734 13439 +1 C50H78N2O4 [M + H]+ C50H79N2O4+ Fatty acids 0.304 Fatty amides 0.495 N-acyl amines 0.434 Lipids and lipid-like molecules 0.673 Fatty Acyls 0.462 Fatty amides 0.634 N-acyl amines 0.682 N-acyl amines 0.682 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 771.603 977 16.286 731137636688779216 731118129907678518 13441 +1 C23H51N5O2 [M + Na]+ C23H51N5NaO2+ Alkaloids 0.279 Ornithine alkaloids 0.174 Polyamines 0.199 Organic nitrogen compounds 1.000 Organonitrogen compounds 0.999 Amines 0.711 Amines 0.711 Organic compounds; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 452.395 977 16.287 731137506795377599 731118129983175994 13442 +1 C33H43NO3 [M + H]+ C33H44NO3+ Alkaloids 0.349 Lysine alkaloids 0.151 Piperidine alkaloids 0.588 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.964 Alkyl aryl ethers 0.532 Alkyl aryl ethers 0.532 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 502.332 977 16.290 731137574491444582 731118130025119038 13444 +1 C42H80N4O5 [M + K]+ C42H80KN4O5+ Fatty acids 0.980 Spingolipids 0.378 Sphingoid bases 0.029 Organic acids and derivatives 0.976 Carboxylic acids and derivatives 0.953 Amino acids, peptides, and analogues 0.645 Amino acids and derivatives 0.622 Amino acids and derivatives 0.622 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Quaternary ammonium salts; Carboxylic acid derivatives; N-acyl amines; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 759.573 977 16.290 731137508024308677 731118130062867778 13445 +1 C35H56N2O6 [M + H]+ C35H57N2O6+ Polyketides 0.781 Macrolides 0.771 Open-chain polyketides 0.476 Organic acids and derivatives 0.968 Carboxylic acids and derivatives 0.944 Amino acids, peptides, and analogues 0.681 Amino acids and derivatives 0.674 Amino acids and derivatives 0.674 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Ketones; Alcohols and polyols; Macrolides and analogues; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 601.422 977 16.291 731137519319569424 731118130104810822 13446 +1 C29H57N5O4 [M + H]+ C29H58N5O4+ Alkaloids 0.893 Pseudoalkaloids (transamidation) 0.623 Purine alkaloids 0.082 Organic acids and derivatives 0.852 Carboxylic acids and derivatives 0.784 Amino acids, peptides, and analogues 0.561 Amino acids and derivatives 0.551 Amino acids and derivatives 0.551 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Carbonyl compounds; Amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 540.448 977 16.291 731137505486754718 731118130142559562 13447 +1 C22H37NO [M + Na]+ C22H37NNaO+ Fatty acids 0.685 Pseudoalkaloids (transamidation) 0.723 Steroidal alkaloids 0.218 Lipids and lipid-like molecules 0.652 Lipids and lipid-like molecules 0.652 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organonitrogen compounds; Organooxygen compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 354.277 977 16.292 731137506073957284 731118130180308302 13448 +1 C41H79NO5 [M + H]+ C41H80NO5+ Fatty acids 0.906 Linear polyketides 0.600 Open-chain polyketides 0.525 Lipids and lipid-like molecules 0.860 Fatty Acyls 0.732 Fatty amides 0.565 Fatty amides 0.565 Organic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 666.600 978 16.292 731137506497581998 731118130222251346 13449 +1 C39H76N4O4 [M + H]+ C39H77N4O4+ Amino acids and Peptides 0.848 Oligopeptides 0.785 Lipopeptides 0.248 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.990 Amino acids, peptides, and analogues 0.829 Amino acids and derivatives 0.810 Alpha amino acids and derivatives 0.703 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 665.593 978 16.297 731137499409208157 731118130452938078 13454 +1 C22H37NO [M + H]+ C22H38NO+ Fatty acids 1.000 Fatty amides 0.998 N-acyl amines 0.996 Lipids and lipid-like molecules 0.967 Fatty Acyls 0.963 Fatty amides 0.959 N-acyl amines 0.956 N-acyl amines 0.956 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 332.295 978 16.299 731137576689259926 731118130511658338 13455 +1 C42H80NO8P [M + H]+ C42H81NO8P+ Fatty acids 0.999 Glycerophospholipids 1.000 Glycerophosphocholines 0.996 Lipids and lipid-like molecules 0.987 Glycerophospholipids 0.999 Glycerophosphocholines 0.994 Phosphatidylcholines 0.987 Phosphatidylcholines 0.987 Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphocholines; Phosphatidylcholines; Carbonyl compounds; Glycerophosphocholines; Amines; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 758.570 978 16.303 731137499795084129 731118130561989990 13456 +1 C25H39NO [M + H]+ C25H40NO+ Fatty acids 0.998 Fatty amides 0.992 N-acyl amines 0.993 Lipids and lipid-like molecules 0.918 Fatty Acyls 0.873 Fatty amides 0.882 N-acyl amines 0.866 N-acyl amines 0.866 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 370.311 978 16.303 731137522607903782 731118130603933034 13457 +1 C27H53N5O3 [M + H]+ C27H54N5O3+ Alkaloids 0.515 Pseudoalkaloids (transamidation) 0.331 Purine alkaloids 0.121 Organoheterocyclic compounds 0.880 Piperidines 0.572 Piperidines 0.572 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Piperidines; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Organic carbonic acids and derivatives; Ureas; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 496.421 978 16.308 731137523253826613 731118130687819122 13459 +1 C50H78N2O4 [M + Na]+ C50H78N2NaO4+ Fatty acids 0.994 Spingolipids 0.707 Ceramides 0.109 Lipids and lipid-like molecules 0.940 Fatty Acyls 0.898 Fatty amides 0.936 N-acyl amines 0.884 N-acyl amines 0.884 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 793.585 979 16.310 731137578211792326 731118130763316598 13460 +1 C32H52N2O3 [M + H]+ C32H53N2O3+ Alkaloids 0.196 Flavonoids 0.065 Chalcones 0.068 Benzenoids 0.763 Phenol ethers 0.528 Phenol ethers 0.528 Organic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 513.405 979 16.317 731137500906574691 731118130838814074 13462 +1 C46H48N4O7 [M + H]+ C46H49N4O7+ Alkaloids 0.567 Tryptophan alkaloids 0.555 Aspidosperma type 0.131 Organic acids and derivatives 0.978 Carboxylic acids and derivatives 0.957 Amino acids, peptides, and analogues 0.733 Amino acids and derivatives 0.733 Amino acids and derivatives 0.733 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrroles; Ketones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Enamines; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Trialkylamines; Substituted pyrroles; Benzenoids; Amines; Tertiary amines; Methyl esters; Aralkylamines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 769.359 979 16.320 731137518413599749 731118130876562814 13464 +1 C30H48N2O3 [M + H]+ C30H49N2O3+ Fatty acids 0.345 Fatty amides 0.177 N-acyl ethanolamines (endocannabinoids) 0.047 Lipids and lipid-like molecules 0.890 Fatty Acyls 0.823 Fatty amides 0.868 N-acyl amines 0.880 N-acyl amines 0.880 Organic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 485.374 979 16.321 731137527330690104 731118130914311554 13465 +1 C24H42N4O2 [M + Na]+ C24H42N4NaO2+ Alkaloids 0.344 Ornithine alkaloids 0.220 Polyamines 0.108 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.539 Alkyl aryl ethers 0.521 Alkyl aryl ethers 0.521 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 441.320 979 16.321 731137542853809283 731118130956254598 13466 +1 C44H76N2O2 [M + H]+ C44H77N2O2+ Fatty acids 0.974 Fatty amides 0.770 N-acyl ethanolamines (endocannabinoids) 0.160 Lipids and lipid-like molecules 0.958 Fatty Acyls 0.854 Fatty amides 0.899 N-acyl amines 0.878 N-acyl amines 0.878 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 665.598 979 16.322 731137510339564509 731118131006586250 13467 +1 C38H54O16 [M + H]+ C38H55O16+ Terpenoids 0.592 Triterpenoids 0.200 Limonoids 0.100 Benzenoids 0.561 Benzenoids 0.561 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Dialkyl ethers; Carboxylic acid esters; Carbonyl compounds; Oxanes; Benzenoids; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 767.345 979 16.323 731137641466091538 731118131144998286 13468 +1 C44H82NO8P [M + H]+ C44H83NO8P+ Fatty acids 0.998 Glycerophospholipids 1.000 Glycerophosphocholines 0.996 Lipids and lipid-like molecules 0.987 Glycerophospholipids 0.999 Glycerophosphocholines 0.993 Phosphatidylcholines 0.984 Phosphatidylcholines 0.984 Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphocholines; Phosphatidylcholines; Carbonyl compounds; Glycerophosphocholines; Amines; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 784.585 979 16.325 731137543180965005 731118131182747026 13471 +1 C36H53NO7 [M + H]+ C36H54NO7+ Polyketides 0.487 Macrolides 0.676 Open-chain polyketides 0.482 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.761 Alkyl aryl ethers 0.554 Alkyl aryl ethers 0.554 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 612.391 980 16.325 731137545127122074 731118131224690070 13472 +1 C46H48N4O7 [M + Na]+ C46H48N4NaO7+ Alkaloids 0.771 Tryptophan alkaloids 0.693 Aspidosperma type 0.333 Organoheterocyclic compounds 0.946 Tetrapyrroles and derivatives 0.895 Tetrapyrroles and derivatives 0.895 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Pyrroles; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Tetrapyrroles and derivatives; Carbonyl compounds; Substituted pyrroles; Amines; Methyl esters; Fatty Acyls; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 791.341 980 16.326 731137644565682217 731118131270827418 13473 +1 C28H41NO3 [M + H]+ C28H42NO3+ Fatty acids 0.448 Fatty amides 0.701 N-acyl amines 0.298 Lipids and lipid-like molecules 0.803 Fatty Acyls 0.835 Fatty amides 0.859 N-acyl amines 0.882 N-acyl amines 0.882 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 440.316 980 16.327 731137547870196902 731118131312770462 13474 +1 C24H39NO [M + H]+ C24H40NO+ Fatty acids 1.000 Fatty amides 1.000 N-acyl amines 0.999 Lipids and lipid-like molecules 0.956 Fatty Acyls 0.952 Fatty amides 0.947 N-acyl amines 0.897 N-acyl amines 0.897 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 358.311 980 16.327 731137513132970978 731118131392462242 13475 +1 C38H50N6O9S [M + Na]+ C38H50N6NaO9S+ Polyketides 0.925 Oligopeptides 0.914 Ansa macrolides 0.511 Organic acids and derivatives 0.988 Carboxylic acids and derivatives 0.952 Amino acids, peptides, and analogues 0.659 Amino acids and derivatives 0.645 Amino acids and derivatives 0.645 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Lactones; Macrolactams; Thiazoles; Alcohols and polyols; Lactams; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; 2,4-disubstituted thiazoles; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 789.327 980 16.329 731137735921818784 731118131434405286 13477 +1 C34H49NO7 [M + H]+ C34H50NO7+ Polyketides 0.714 Macrolides 0.935 Open-chain polyketides 0.279 Organic acids and derivatives 0.981 Carboxylic acids and derivatives 0.944 Carboxylic acid derivatives 0.859 Carboxylic acid esters 0.710 Carboxylic acid esters 0.710 Organic compounds; Organoheterocyclic compounds; Lactones; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Dialkyl ethers; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 584.360 980 16.329 731137774672993888 731118131472154026 13478 +1 C31H41NO3 [M + H]+ C31H42NO3+ Alkaloids 0.557 Lysine alkaloids 0.493 Piperidine alkaloids 0.654 Organoheterocyclic compounds 0.967 Benzodioxoles 0.822 Benzodioxoles 0.822 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 476.317 980 16.330 731137563523339503 731118131509902766 13479 +1 C28H46O3 [M + H]+ C28H47O3+ Terpenoids 0.998 Meroterpenoids 1.000 Prenyl quinone meroterpenoids 1.000 Lipids and lipid-like molecules 0.872 Prenol lipids 0.884 Quinone and hydroquinone lipids 0.994 Vitamin E compounds 0.998 Tocopherols 0.772 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Benzopyrans; Alkyl aryl ethers; Tocopherols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Quinone and hydroquinone lipids; Vitamin E compounds; Diterpenoids; Carbonyl compounds; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 431.353 980 16.330 731137782436650658 731118131589594546 13480 +1 C26H42N2O3 [M + H]+ C26H43N2O3+ Alkaloids 0.601 Tyrosine alkaloids 0.290 Isoquinoline alkaloids 0.241 Benzenoids 0.983 Phenol ethers 0.771 Anisoles 0.761 Anisoles 0.761 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Methoxybenzenes; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 431.326 980 16.332 731137787855691550 731118131631537590 13482 +1 C40H54O4 [M + H]+ C40H55O4+ Terpenoids 1.000 Carotenoids (C40) 0.997 Carotenoids (C40, β-β) 0.517 Lipids and lipid-like molecules 0.988 Prenol lipids 0.996 Tetraterpenoids 0.917 Carotenoids 0.883 Xanthophylls 0.898 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Dialkyl ethers; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 599.410 980 16.333 731137820780978369 731118131677674938 13483 +1 C35H52N2O5 [M + H]+ C35H53N2O5+ Amino acids and Peptides 0.862 Linear polyketides 0.177 Open-chain polyketides 0.028 Benzenoids 0.728 Benzenoids 0.728 Organic compounds; Organoheterocyclic compounds; Ketones; Lactams; Pyrrolidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Dialkyl ethers; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 581.396 980 16.334 731137568241931567 731118131757366722 13485 +1 C21H48N4 [M + Na]+ C21H48N4Na+ Alkaloids 0.835 Fatty acyls 0.060 Tricyclic guanidine alkaloids 0.064 Organoheterocyclic compounds 0.932 Triazines 0.600 Aminotriazines 0.558 Aminotriazines 0.558 Organic compounds; Organoheterocyclic compounds; Triazines; Organonitrogen compounds; Aminotriazines; Amines; 1,3,5-triazines; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic nitrogen compounds; Chemical entities 379.377 980 16.335 731137522700178480 731118131803504070 13486 +1 C37H54N2O5 [M + H]+ C37H55N2O5+ Fatty acids 0.417 Fatty amides 0.459 N-acyl amines 0.503 Lipids and lipid-like molecules 0.837 Fatty Acyls 0.773 Fatty amides 0.849 N-acyl amines 0.649 N-acyl amines 0.649 Organic compounds; Lipids and lipid-like molecules; Phenols; Catechols; Catecholamines and derivatives; Phenethylamines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Benzenediols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; N-acyldopamines; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 607.411 980 16.335 731137646746720322 731118131841252810 13487 +1 C40H54O3 [M + H]+ C40H55O3+ Terpenoids 1.000 Carotenoids (C40) 0.989 Carotenoids (C40, β-β) 0.597 Lipids and lipid-like molecules 0.990 Prenol lipids 0.996 Tetraterpenoids 0.811 Carotenoids 0.807 Xanthophylls 0.824 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 583.415 980 16.337 731137533664089155 731118131883195854 13488 +1 C29H48N2O3 [M + H]+ C29H49N2O3+ Alkaloids 0.804 Lysine alkaloids 0.341 Piperidine alkaloids 0.478 Organic acids and derivatives 0.985 Carboxylic acids and derivatives 0.983 Amino acids, peptides, and analogues 0.692 Amino acids and derivatives 0.691 Amino acids and derivatives 0.691 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 473.374 980 16.337 731137648546076771 731118131958693330 13489 +1 C35H52N2O2 [M + H]+ C35H53N2O2+ Alkaloids 0.888 Pseudoalkaloids (transamidation) 0.234 Isoquinoline alkaloids 0.194 Benzenoids 0.997 Phenol ethers 0.721 Phenol ethers 0.721 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 533.411 980 16.337 731137537048892495 731118132038385114 13492 +1 C26H39NO [M + H]+ C26H40NO+ Terpenoids 0.340 Fatty amides 0.405 N-acyl amines 0.314 Lipids and lipid-like molecules 0.868 Lipids and lipid-like molecules 0.868 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 382.311 980 16.337 731137651092019311 731118131996442070 13491 +1 C35H52N2O5 [M + Na]+ C35H52N2NaO5+ Alkaloids 0.234 Tyrosine alkaloids 0.246 Isoquinoline alkaloids 0.121 Lipids and lipid-like molecules 0.704 Fatty Acyls 0.602 Fatty amides 0.638 N-acyl amines 0.551 N-acyl amines 0.551 Organic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Phenols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Fatty Acyls; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 603.378 980 16.338 731137572868248902 731118132076133854 13493 +1 C38H53N3O3 [M + H]+ C38H54N3O3+ Alkaloids 0.815 Pseudoalkaloids (transamidation) 0.544 Steroidal alkaloids 0.429 Lipids and lipid-like molecules 0.572 Steroids and steroid derivatives 0.517 Steroids and steroid derivatives 0.517 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Steroids and steroid derivatives; Organonitrogen compounds; Organooxygen compounds; Amines; Tertiary amines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 600.417 980 16.339 731137598675801726 731118132113882594 13494 +1 C26H49NO [M + H]+ C26H50NO+ Fatty acids 1.000 Fatty amides 1.000 N-acyl amines 0.749 Lipids and lipid-like molecules 0.965 Fatty Acyls 0.972 Fatty amides 0.970 N-acyl amines 0.954 N-acyl amines 0.954 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 392.389 980 16.340 731137598893905545 731118132155825638 13495 +1 C48H76N2O4 [M + H]+ C48H77N2O4+ Fatty acids 0.672 Linear polyketides 0.490 Open-chain polyketides 0.323 Lipids and lipid-like molecules 0.853 Fatty Acyls 0.705 Fatty amides 0.816 N-acyl amines 0.802 N-acyl amines 0.802 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 745.588 980 16.341 731137544477004943 731118132227128810 13496 +1 C25H34O10 [M + H]+ C25H35O10+ Shikimates and Phenylpropanoids 0.715 Lignans 0.883 Dibenzylbutane lignans 0.252 Lignans, neolignans and related compounds 0.624 Lignans, neolignans and related compounds 0.624 Organic compounds; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Lignans, neolignans and related compounds; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 495.223 981 16.343 731137617415952174 731118132264877550 13498 +1 C27H41NO3 [M + H]+ C27H42NO3+ Alkaloids 0.961 Lysine alkaloids 0.983 Piperidine alkaloids 0.997 Organoheterocyclic compounds 0.998 Benzodioxoles 0.909 Benzodioxoles 0.909 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 428.317 981 16.344 731137541717152885 731118132311014898 13499 +1 C25H47NO [M + H]+ C25H48NO+ Fatty acids 1.000 Fatty amides 1.000 N-acyl amines 0.831 Lipids and lipid-like molecules 0.937 Fatty Acyls 0.942 Fatty amides 0.932 N-acyl amines 0.914 N-acyl amines 0.914 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 378.374 981 16.346 731137542186914943 731118132466204154 13501 +1 C42H80NO8P [M + Na]+ C42H80NNaO8P+ Fatty acids 0.999 Glycerophospholipids 1.000 Glycerophosphocholines 0.998 Lipids and lipid-like molecules 0.991 Glycerophospholipids 0.999 Glycerophosphocholines 0.997 Phosphatidylcholines 0.994 Phosphatidylcholines 0.994 Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphocholines; Phosphatidylcholines; Carbonyl compounds; Glycerophosphocholines; Amines; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 780.554 981 16.347 731137621497010018 731118132508147198 13504 +1 C27H54N8O7 [M + H]+ C27H55N8O7+ Amino acids and Peptides 0.939 Oligopeptides 0.988 Cyclic peptides 0.825 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.998 Amino acids, peptides, and analogues 0.972 Peptides 0.702 Peptides 0.702 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Primary carboxylic acid amides; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 603.416 981 16.349 731137550185452717 731118132545895938 13505 +1 C32H43NO3 [M + H]+ C32H44NO3+ Alkaloids 0.987 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 490.332 981 16.350 731137584675214900 731118132587838982 13506 +2 C33H34N4O3 [M + H]+ C33H35N4O3+ Alkaloids 0.749 Tryptophan alkaloids 0.371 Pyrroloquinoline alkaloids 0.014 Organoheterocyclic compounds 0.990 Tetrapyrroles and derivatives 0.687 Tetrapyrroles and derivatives 0.687 Organic compounds; Organoheterocyclic compounds; Pyrroles; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Monocarboxylic acids and derivatives; Carboxylic acids; Tetrapyrroles and derivatives; Carbonyl compounds; Substituted pyrroles; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 535.270 981 16.350 731137564999734523 731118132621393418 13507 +1 C40H59NO8 [M + H]+ C40H60NO8+ Polyketides 0.592 Linear polyketides 0.694 Open-chain polyketides 0.774 Organic oxygen compounds 0.999 Organooxygen compounds 0.998 Ethers 0.788 Alkyl aryl ethers 0.716 Alkyl aryl ethers 0.716 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 682.432 981 16.350 731137590723401279 731118132667530766 13508 +1 C42H63NO8 [M + H]+ C42H64NO8+ Polyketides 0.748 Macrolides 0.971 Polyene macrolides 0.748 Benzenoids 0.604 Benzene and substituted derivatives 0.600 Benzene and substituted derivatives 0.600 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 710.463 981 16.352 731137660537592123 731118132743028242 13509 +1 C40H56O8 [M + Na]+ C40H56NaO8+ Polyketides 0.668 Meroterpenoids 0.367 Tetraketide meroterpenoids 0.368 Benzenoids 0.611 Benzenoids 0.611 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 687.388 981 16.352 731137592963159633 731118132797554198 13511 +1 C36H54N2O4 [M + H]+ C36H55N2O4+ Amino acids and Peptides 0.379 Linear polyketides 0.232 N-acyl amines 0.232 Lipids and lipid-like molecules 0.711 Fatty Acyls 0.467 Fatty amides 0.613 N-acyl amines 0.697 N-acyl amines 0.697 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 579.416 981 16.353 731137577683309999 731118132835302938 13512 +1 C24H41NO [M + H]+ C24H42NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.999 Lipids and lipid-like molecules 0.981 Fatty Acyls 0.980 Fatty amides 0.973 N-acyl amines 0.982 N-acyl amines 0.982 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 360.326 981 16.355 731137552035140800 731118132889828894 13513 +1 C38H58O3 [M + Na]+ C38H58NaO3+ Terpenoids 0.999 Carotenoids (C40) 0.984 Carotenoids (C40, β-β) 0.697 Lipids and lipid-like molecules 0.986 Prenol lipids 0.982 Tetraterpenoids 0.896 Carotenoids 0.873 Xanthophylls 0.902 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Carbonyl compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 585.427 981 16.357 731137611862693647 731118132931771938 13514 +1 C34H38O9 [M + H]+ C34H39O9+ Polyketides 0.453 Meroterpenoids 0.246 Tetraketide meroterpenoids 0.553 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.984 Dicarboxylic acids and derivatives 0.547 Dicarboxylic acids and derivatives 0.547 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Ketones; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Methyl esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 591.261 981 16.357 731137565909898525 731118132973714982 13515 +1 C29H41NO3 [M + Na]+ C29H41NNaO3+ Alkaloids 0.790 Lysine alkaloids 0.487 Piperidine alkaloids 0.675 Organoheterocyclic compounds 0.990 Benzodioxoles 0.657 Benzodioxoles 0.657 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Acetals; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 474.298 981 16.358 731137567340156200 731118133049212458 13516 +1 C42H80NO8P [M + H]+ C42H81NO8P+ Fatty acids 0.998 Glycerophospholipids 1.000 Glycerophosphocholines 0.995 Lipids and lipid-like molecules 0.986 Glycerophospholipids 0.998 Glycerophosphocholines 0.993 Phosphatidylcholines 0.984 Phosphatidylcholines 0.984 Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphocholines; Phosphatidylcholines; Carbonyl compounds; Glycerophosphocholines; Amines; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 758.570 982 16.358 731137822014103782 731118133133098542 13518 +1 C29H41NO3 [M + H]+ C29H42NO3+ Alkaloids 0.994 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 452.317 982 16.361 731137830654370133 731118133200207410 13520 +1 C21H43F2N3O2 [M + Na]+ C21H43F2N3NaO2+ Alkaloids 0.868 Ornithine alkaloids 0.318 Tropane alkaloids 0.150 Organic acids and derivatives 0.751 Carboxylic acids and derivatives 0.762 Amino acids, peptides, and analogues 0.536 Amino acids and derivatives 0.534 Amino acids and derivatives 0.534 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Alkyl fluorides; Carboxylic acid derivatives; Organofluorides; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Alkyl halides; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 430.323 982 16.362 731137580283778552 731118133250539062 13521 +1 C27H53N9O5 [M + H]+ C27H54N9O5+ Amino acids and Peptides 0.820 Oligopeptides 0.778 Open-chain polyketides 0.221 Organic acids and derivatives 0.968 Carboxylic acids and derivatives 0.945 Amino acids, peptides, and analogues 0.764 Amino acids and derivatives 0.751 Alpha amino acids and derivatives 0.510 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 584.423 982 16.363 731137602593281697 731118133317647930 13522 +1 C20H35NO [M + H]+ C20H36NO+ Fatty acids 0.965 Fatty amides 0.924 N-acyl amines 0.791 Lipids and lipid-like molecules 0.814 Fatty Acyls 0.781 Fatty amides 0.774 N-acyl amines 0.814 N-acyl amines 0.814 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 306.280 982 16.364 731137573321233756 731118133367979582 13523 +1 C29H41NO [M + H]+ C29H42NO+ Terpenoids 0.450 Diterpenoids 0.406 Steroidal alkaloids 0.209 Lipids and lipid-like molecules 0.930 Steroids and steroid derivatives 0.463 Azasteroids and derivatives 0.525 Azasteroids and derivatives 0.525 Organic compounds; Lipids and lipid-like molecules; Tetralins; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Azasteroids and derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 420.327 982 16.364 731137577481983396 731118133481225794 13524 +1 C17H36FNO2 [M + Na]+ C17H36FNNaO2+ Fatty acids 0.661 Pseudoalkaloids (transamidation) 0.187 Phenylethylamines 0.083 Benzenoids 0.532 Benzenoids 0.532 Organic compounds; Alcohols and polyols; Organohalogen compounds; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Alkyl fluorides; Organofluorides; 1,2-aminoalcohols; Dialkylamines; Benzenoids; Amines; Alkanolamines; Alkyl halides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 328.261 982 16.367 731137578232763855 731118133556723270 13527 +1 C47H76N2O4 [M + H]+ C47H77N2O4+ Alkaloids 0.669 Pseudoalkaloids (transamidation) 0.683 Steroidal alkaloids 0.822 Lipids and lipid-like molecules 0.794 Steroids and steroid derivatives 0.606 Steroids and steroid derivatives 0.606 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Piperidines; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary alcohols; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 733.588 982 16.368 731137579042264536 731118133632220750 13530 +1 C29H47N3O3 [M + H]+ C29H48N3O3+ Alkaloids 0.695 Pseudoalkaloids (transamidation) 0.759 Steroidal alkaloids 0.542 Lipids and lipid-like molecules 0.826 Steroids and steroid derivatives 0.869 Hydroxysteroids 0.605 Hydroxysteroids 0.605 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Cyclic alcohols and derivatives; Hydroxysteroids; Secondary alcohols; Carbonyl compounds; Trialkylamines; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 486.369 982 16.368 731137600525489815 731118133674163794 13531 +1 C21H41NO2 [M + H]+ C21H42NO2+ Fatty acids 0.999 Fatty amides 0.986 N-acyl ethanolamines (endocannabinoids) 0.906 Lipids and lipid-like molecules 0.777 Fatty Acyls 0.806 Fatty amides 0.729 N-acyl amines 0.802 N-acyl amines 0.802 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Alkanolamines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 340.321 982 16.370 731137580673848850 731118133791604314 13533 +1 C27H41NO3 [M + H]+ C27H42NO3+ Alkaloids 0.978 Lysine alkaloids 0.994 Piperidine alkaloids 0.999 Organoheterocyclic compounds 1.000 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 428.317 982 16.371 731137596972914295 731118133837741662 13535 +1 C48H78N2O4 [M + H]+ C48H79N2O4+ Alkaloids 0.796 Lysine alkaloids 0.416 Piperidine alkaloids 0.728 Benzenoids 0.708 Benzene and substituted derivatives 0.617 Benzene and substituted derivatives 0.617 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 747.604 982 16.374 731137605827090118 731118133997125222 13539 +1 C32H46N2O2 [M + H]+ C32H47N2O2+ Alkaloids 0.826 Pseudoalkaloids (transamidation) 0.512 Steroidal alkaloids 0.441 Benzenoids 0.970 Phenols 0.754 1-hydroxy-2-unsubstituted benzenoids 0.793 1-hydroxy-2-unsubstituted benzenoids 0.793 Organic compounds; Organoheterocyclic compounds; Phenols; Pyrrolidines; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 491.364 983 16.375 731137606594647775 731118134072622702 13541 +1 C27H41NO3 [M + K]+ C27H41KNO3+ Fatty acids 0.929 Spingolipids 0.039 Diacylglycerols 0.014 Benzenoids 0.928 Benzene and substituted derivatives 0.809 Benzene and substituted derivatives 0.809 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 466.272 983 16.376 731137579805627885 731118134110371442 13542 +1 C25H45NO2 [M + H]+ C25H46NO2+ Fatty acids 1.000 Fatty amides 0.999 N-acyl ethanolamines (endocannabinoids) 0.990 Lipids and lipid-like molecules 0.953 Fatty Acyls 0.955 Fatty amides 0.948 N-acyl amines 0.942 N-acyl amines 0.942 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acylethanolamines; Secondary carboxylic acid amides; Carbonyl compounds; 1,2-aminoalcohols; Alkanolamines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 392.353 983 16.376 731137611917219609 731118134148120182 13543 +1 C22H41NO [M + H]+ C22H42NO+ Fatty acids 1.000 Fatty amides 1.000 N-acyl amines 0.997 Lipids and lipid-like molecules 0.995 Fatty Acyls 0.994 Fatty amides 0.993 N-acyl amines 0.988 N-acyl amines 0.988 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 336.327 983 16.377 731137606267492050 731118134198451834 13544 +2 C41H74N2O2 [M + H]+ C41H75N2O2+ Fatty acids 0.992 Fatty amides 0.882 N-acyl ethanolamines (endocannabinoids) 0.237 Lipids and lipid-like molecules 0.947 Fatty Acyls 0.895 Fatty amides 0.914 N-acyl amines 0.820 N-acyl amines 0.820 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 627.583 983 16.378 731137580023731701 731118134236200574 13545 +1 C21H37NO [M + H]+ C21H38NO+ Fatty acids 0.997 Fatty amides 0.990 N-acyl amines 0.987 Lipids and lipid-like molecules 0.828 Fatty Acyls 0.807 Fatty amides 0.785 N-acyl amines 0.856 N-acyl amines 0.856 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 320.295 983 16.378 731137661913323868 731118134286532226 13546 +1 C18H42N4 [M + Na]+ C18H42N4Na+ Fatty acids 0.944 Fatty acyls 0.976 Hydrocarbons 0.563 Organic nitrogen compounds 0.993 Organonitrogen compounds 0.978 Organonitrogen compounds 0.978 Organic compounds; Organonitrogen compounds; Hydrocarbon derivatives; Saturated hydrocarbons; Organopnictogen compounds; Organic nitrogen compounds; Chemical entities 337.330 983 16.379 731137662538275183 731118134366224010 13548 +1 C42H74N2O2 [M + H]+ C42H75N2O2+ Fatty acids 0.978 Fatty amides 0.834 N-acyl amines 0.136 Lipids and lipid-like molecules 0.928 Fatty Acyls 0.837 Fatty amides 0.876 N-acyl amines 0.816 N-acyl amines 0.816 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 639.583 983 16.381 731137631936632713 731118134403972750 13549 +1 C28H47NO3 [M + H]+ C28H48NO3+ Fatty acids 0.999 Fatty amides 0.999 N-acyl amines 0.998 Lipids and lipid-like molecules 0.985 Fatty Acyls 0.985 Fatty amides 0.989 N-acyl amines 0.988 N-acyl amines 0.988 Organic compounds; Lipids and lipid-like molecules; Phenols; Catechols; Catecholamines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Benzenediols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; N-acyldopamines; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 446.363 983 16.381 731137662781544825 731118134445915794 13550 +1 C42H72N2O2 [M + H]+ C42H73N2O2+ Fatty acids 0.991 Fatty amides 0.963 N-acyl amines 0.814 Lipids and lipid-like molecules 0.946 Fatty Acyls 0.898 Fatty amides 0.941 N-acyl amines 0.898 N-acyl amines 0.898 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 637.567 983 16.383 731137663263889790 731118134483664534 13551 +1 C26H42N2O3 [M + H]+ C26H43N2O3+ Alkaloids 0.846 Lysine alkaloids 0.809 Piperidine alkaloids 0.900 Organoheterocyclic compounds 0.998 Benzodioxoles 0.778 Benzodioxoles 0.778 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 431.326 983 16.384 731137636789442523 731118134525607578 13552 +1 C17H27NO [M + H]+ C17H28NO+ Alkaloids 0.516 Pseudoalkaloids (transamidation) 0.381 Piperidine alkaloids 0.427 Lipids and lipid-like molecules 0.582 Lipids and lipid-like molecules 0.582 Organic compounds; Lipids and lipid-like molecules; Organonitrogen compounds; Organooxygen compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 262.217 983 16.385 731137580652877325 731118134563356318 13553 +1 C43H76N2O2 [M + H]+ C43H77N2O2+ Fatty acids 0.941 Fatty amides 0.749 N-acyl ethanolamines (endocannabinoids) 0.123 Organic acids and derivatives 0.970 Carboxylic acids and derivatives 0.959 Amino acids, peptides, and analogues 0.589 Amino acids and derivatives 0.584 Amino acids and derivatives 0.584 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 653.598 983 16.387 731137580870981143 731118134676602534 13556 +1 C29H38O2 [M + H]+ C29H39O2+ Terpenoids 0.998 Apocarotenoids 0.635 Apocarotenoids (β-) 0.579 Lipids and lipid-like molecules 0.990 Prenol lipids 0.976 Prenol lipids 0.976 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organooxygen compounds; Monocarboxylic acids and derivatives; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 419.295 983 16.387 731137606313629396 731118134726934186 13557 +1 C23H43NO [M + H]+ C23H44NO+ Fatty acids 1.000 Fatty amides 1.000 N-acyl amines 0.939 Lipids and lipid-like molecules 0.980 Fatty Acyls 0.976 Fatty amides 0.977 N-acyl amines 0.967 N-acyl amines 0.967 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 350.342 983 16.389 731137580959061531 731118134777265838 13558 +1 C20H37NO [M + H]+ C20H38NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.997 Lipids and lipid-like molecules 0.987 Fatty Acyls 0.988 Fatty amides 0.981 N-acyl amines 0.983 N-acyl amines 0.983 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 308.295 983 16.391 731137637456336872 731118134823403186 13559 +1 C21H39NO [M + H]+ C21H40NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.995 Lipids and lipid-like molecules 0.987 Fatty Acyls 0.988 Fatty amides 0.980 N-acyl amines 0.980 N-acyl amines 0.980 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 322.311 984 16.392 731137581110056477 731118134873734838 13560 +1 C42H76N2O2 [M + H]+ C42H77N2O2+ Fatty acids 0.999 Fatty amides 0.990 N-acyl amines 0.439 Lipids and lipid-like molecules 0.974 Fatty Acyls 0.955 Fatty amides 0.963 N-acyl amines 0.921 N-acyl amines 0.921 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 641.598 984 16.392 731137581755979306 731118134915677882 13561 +1 C33H45NO3 [M + H]+ C33H46NO3+ Alkaloids 0.572 Lysine alkaloids 0.450 Piperidine alkaloids 0.782 Organoheterocyclic compounds 0.987 Benzodioxoles 0.849 Benzodioxoles 0.849 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 504.348 984 16.393 731137645274519599 731118134957620926 13562 +1 C16H38N4 [M + Na]+ C16H38N4Na+ Alkaloids 0.662 Fatty acyls 0.246 Tricyclic guanidine alkaloids 0.100 Organic nitrogen compounds 1.000 Organonitrogen compounds 0.999 Organonitrogen compounds 0.999 Organic compounds; Organonitrogen compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic nitrogen compounds; Chemical entities 309.299 984 16.395 731137581357520417 731118135146364618 13566 +1 C40H74N2O2 [M + H]+ C40H75N2O2+ Fatty acids 1.000 Fatty amides 0.995 N-acyl ethanolamines (endocannabinoids) 0.697 Lipids and lipid-like molecules 0.975 Fatty Acyls 0.965 Fatty amides 0.967 N-acyl amines 0.925 N-acyl amines 0.925 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 615.582 984 16.397 731137581676287524 731118135226056402 13569 +1 C48H76N2O4 [M + H]+ C48H77N2O4+ Fatty acids 0.418 Linear polyketides 0.177 Steroidal alkaloids 0.126 Lipids and lipid-like molecules 0.861 Fatty Acyls 0.754 Fatty amides 0.779 N-acyl amines 0.734 N-acyl amines 0.734 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 745.588 984 16.397 731137609601963768 731118135263805142 13570 +1 C31H52N2O3 [M + H]+ C31H53N2O3+ Alkaloids 0.324 Flavonoids 0.035 Chalcones 0.020 Benzenoids 0.871 Benzene and substituted derivatives 0.753 Benzoyl derivatives 0.597 Benzoyl derivatives 0.597 Organic compounds; Alkyl aryl ethers; Ethers; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 501.405 984 16.397 731137646029494330 731118135184113358 13568 +1 C36H42O10 [M + H]+ C36H43O10+ Polyketides 0.422 Naphthalenes 0.428 Bisnaphthalenes 0.409 Benzenoids 0.954 Naphthalenes 0.635 Naphthalenes 0.635 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Naphthalenes; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 635.287 984 16.401 731137632343480217 731118135339302622 13572 +1 C33H43NO3 [M + H]+ C33H44NO3+ Terpenoids 0.210 Lysine alkaloids 0.458 Piperidine alkaloids 0.735 Organoheterocyclic compounds 0.974 Benzodioxoles 0.899 Benzodioxoles 0.899 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 502.332 984 16.402 731137786962304773 731118135381245666 13573 +1 C23H37NO [M + H]+ C23H38NO+ Alkaloids 0.494 Lysine alkaloids 0.582 Piperidine alkaloids 0.785 Organoheterocyclic compounds 0.948 Piperidines 0.911 N-acylpiperidines 0.937 N-acylpiperidines 0.937 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 344.295 984 16.403 731137633538856894 731118135460937450 13575 +1 C22H39NO [M + H]+ C22H40NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.998 Lipids and lipid-like molecules 0.985 Fatty Acyls 0.984 Fatty amides 0.977 N-acyl amines 0.982 N-acyl amines 0.982 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 334.311 984 16.403 731137671673469427 731118135515463406 13576 +1 C36H52N2O4 [M + H]+ C36H53N2O4+ Amino acids and Peptides 0.627 Peptide alkaloids 0.069 Isoquinoline alkaloids 0.038 Benzenoids 0.939 Phenol ethers 0.667 Phenol ethers 0.667 Organic compounds; Organoheterocyclic compounds; Oxazinanes; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 577.401 984 16.406 731137653872842908 731118135670652666 13580 +1 C20H42Si [M + H]+ C20H43Si+ Terpenoids 0.793 Fatty acyls 0.578 Hydrocarbons 0.100 Lipids and lipid-like molecules 0.533 Prenol lipids 0.572 Prenol lipids 0.572 Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Hydrocarbon derivatives; Chemical entities 311.314 984 16.406 731137672340363796 731118135628709622 13579 +1 C24H39NO [M + H]+ C24H40NO+ Fatty acids 1.000 Fatty amides 1.000 N-acyl amines 0.998 Lipids and lipid-like molecules 0.920 Fatty Acyls 0.911 Fatty amides 0.918 N-acyl amines 0.903 N-acyl amines 0.903 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 358.311 984 16.407 731137655592507590 731118135716790014 13581 +1 C40H61NO7 [M + H]+ C40H62NO7+ Terpenoids 0.427 Tyrosine alkaloids 0.334 Isoquinoline alkaloids 0.293 Benzenoids 0.890 Phenol ethers 0.744 Anisoles 0.682 Anisoles 0.682 Organic compounds; Alkyl aryl ethers; Anisoles; Ethers; Prenol lipids; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 668.453 984 16.407 731137605344745143 731118135754538754 13582 +1 C20H39NO [M + H]+ C20H40NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.940 Lipids and lipid-like molecules 0.952 Fatty Acyls 0.951 Fatty amides 0.953 N-acyl amines 0.938 N-acyl amines 0.938 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 310.311 984 16.408 731137605424436929 731118135838424838 13583 +1 C38H57NO7 [M + H]+ C38H58NO7+ Polyketides 0.717 Linear polyketides 0.855 Open-chain polyketides 0.877 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Ethers 0.844 Alkyl aryl ethers 0.731 Alkyl aryl ethers 0.731 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Ethers; Prenol lipids; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 640.422 985 16.412 731137622738524007 731118135888756490 13585 +1 C38H60N4O [M + Na]+ C38H60N4NaO+ Alkaloids 0.937 Pseudoalkaloids (transamidation) 0.604 Steroidal alkaloids 0.817 Lipids and lipid-like molecules 0.905 Steroids and steroid derivatives 0.841 Steroidal alkaloids 0.554 Steroidal alkaloids 0.554 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Trialkylamines; Azasteroids and derivatives; Amines; Tertiary amines; Steroidal alkaloids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 611.468 985 16.413 731137599300753036 731118135985225490 13587 +1 C50H80N2O4 [M + H]+ C50H81N2O4+ Alkaloids 0.440 Pseudoalkaloids (transamidation) 0.231 Steroidal alkaloids 0.459 Lipids and lipid-like molecules 0.852 Lipids and lipid-like molecules 0.852 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Trialkylamines; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 773.620 985 16.413 731137616530954021 731118135934893838 13586 +1 C46H70N4O7 [M - H2O + H]+ C46H69N4O6+ Fatty acids 0.621 Linear polyketides 0.432 Open-chain polyketides 0.447 Lipids and lipid-like molecules 0.847 Fatty Acyls 0.715 Fatty amides 0.735 N-acyl amines 0.721 N-acyl amines 0.721 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 773.520 985 16.414 731137605135029933 731118136069111574 13588 +1 C38H56N2O4 [M + H]+ C38H57N2O4+ Amino acids and Peptides 0.226 Linear polyketides 0.324 Open-chain polyketides 0.194 Lipids and lipid-like molecules 0.753 Fatty Acyls 0.575 Fatty amides 0.625 N-acyl amines 0.698 N-acyl amines 0.698 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 605.432 985 16.417 731137638060316651 731118136119443226 13590 +1 C42H80NO8P [M + Na]+ C42H80NNaO8P+ Fatty acids 0.999 Glycerophospholipids 1.000 Glycerophosphocholines 0.997 Lipids and lipid-like molecules 0.988 Glycerophospholipids 0.999 Glycerophosphocholines 0.996 Phosphatidylcholines 0.989 Phosphatidylcholines 0.989 Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphocholines; Phosphatidylcholines; Carbonyl compounds; Glycerophosphocholines; Amines; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 780.554 985 16.417 731137638320363511 731118136194940702 13591 +1 C34H52N2O2 [M + H]+ C34H53N2O2+ Alkaloids 0.576 Pseudoalkaloids (transamidation) 0.422 Steroidal alkaloids 0.323 Lipids and lipid-like molecules 0.352 Steroids and steroid derivatives 0.661 Steroids and steroid derivatives 0.661 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Pyrrolidines; Ethers; Steroids and steroid derivatives; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 521.411 985 16.419 731137617990571852 731118136236883746 13593 +1 C28H41NO3 [M + H]+ C28H42NO3+ Alkaloids 0.454 Lysine alkaloids 0.649 Piperidine alkaloids 0.879 Lipids and lipid-like molecules 0.789 Fatty Acyls 0.826 Fatty amides 0.807 N-acyl amines 0.795 N-acyl amines 0.795 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 440.317 985 16.422 731137621413123930 731118136320769834 13595 +1 C35H52N2O5 [M + H]+ C35H53N2O5+ Amino acids and Peptides 0.539 Linear polyketides 0.604 Open-chain polyketides 0.245 Lipids and lipid-like molecules 0.678 Fatty Acyls 0.374 Fatty amides 0.422 N-acyl amines 0.537 N-acyl amines 0.537 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 581.396 986 16.426 731137632616109986 731118136358518574 13596 +1 C36H44O11 [M + H]+ C36H45O11+ Polyketides 0.830 Triterpenoids 0.328 Tetraketide meroterpenoids 0.478 Benzenoids 0.777 Benzenoids 0.777 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Ketones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Methyl esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 653.298 986 16.427 731137662425028965 731118136404655922 13597 +1 C43H74N2O2 [M + H]+ C43H75N2O2+ Fatty acids 0.976 Fatty amides 0.680 N-acyl amines 0.157 Organic acids and derivatives 0.986 Carboxylic acids and derivatives 0.976 Amino acids, peptides, and analogues 0.533 Amino acids and derivatives 0.525 Amino acids and derivatives 0.525 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 651.583 986 16.428 731137632863573935 731118136446598966 13598 +1 C24H47NO [M + H]+ C24H48NO+ Fatty acids 0.994 Fatty amides 0.980 N-acyl ethanolamines (endocannabinoids) 0.554 Lipids and lipid-like molecules 0.611 Fatty Acyls 0.571 Fatty amides 0.651 N-acyl amines 0.644 N-acyl amines 0.644 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 366.373 986 16.428 731137618410002264 731118136496930618 13599 +1 C43H71N3O9 [M + H]+ C43H72N3O9+ Polyketides 0.515 Macrolides 0.535 Open-chain polyketides 0.522 Organic acids and derivatives 0.956 Carboxylic acids and derivatives 0.928 Amino acids, peptides, and analogues 0.595 Amino acids and derivatives 0.587 Amino acids and derivatives 0.587 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 774.524 986 16.428 731137672617187863 731118136572428094 13600 +1 C36H44O11 [M + Na]+ C36H44NaO11+ Polyketides 0.787 Aromatic polyketides 0.558 Depsides and depsidones 0.624 Benzenoids 0.845 Benzenoids 0.845 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 675.280 986 16.430 731137638609770489 731118136614371138 13602 +1 C25H39NO [M + H]+ C25H40NO+ Fatty acids 0.800 Fatty amides 0.655 N-acyl amines 0.785 Organoheterocyclic compounds 0.847 Piperidines 0.653 N-acylpiperidines 0.700 N-acylpiperidines 0.700 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 370.311 986 16.432 731137607936825071 731118136652119878 13603 +2 C40H56O4 [M + H]+ C40H57O4+ Terpenoids 1.000 Carotenoids (C40) 0.980 Carotenoids (C40, β-β) 0.641 Lipids and lipid-like molecules 0.985 Prenol lipids 0.990 Tetraterpenoids 0.766 Carotenoids 0.780 Xanthophylls 0.806 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 601.422 986 16.433 731137671698635260 731118136694062922 13604 +2 C36H60N2O4 [M + Na]+ C36H60N2NaO4+ Amino acids and Peptides 0.533 Linear polyketides 0.625 Open-chain polyketides 0.241 Lipids and lipid-like molecules 0.756 Fatty Acyls 0.745 Fatty amides 0.862 N-acyl amines 0.874 N-acyl amines 0.874 Organic compounds; Lipids and lipid-like molecules; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 607.447 986 16.433 731137674085194292 731118136731811662 13605 +1 C36H70NO5P [M + Na]+ C36H70NNaO5P+ Fatty acids 0.697 Fatty amides 0.337 N-acyl amines 0.133 Lipids and lipid-like molecules 0.723 Fatty Acyls 0.645 Fatty amides 0.738 N-acyl amines 0.743 N-acyl amines 0.743 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 650.490 986 16.433 731137685925714665 731118136798920530 13606 +2 C42H76N2O2 [M + Na]+ C42H76N2NaO2+ Fatty acids 0.980 Fatty amides 0.840 N-acyl amines 0.385 Organic acids and derivatives 0.994 Carboxylic acids and derivatives 0.989 Amino acids, peptides, and analogues 0.672 Amino acids and derivatives 0.666 Amino acids and derivatives 0.666 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 663.583 986 16.434 731137611061581578 731118137017024350 13609 +1 C22H37NO [M + H]+ C22H38NO+ Fatty acids 0.999 Fatty amides 0.998 N-acyl amines 0.995 Lipids and lipid-like molecules 0.956 Fatty Acyls 0.952 Fatty amides 0.951 N-acyl amines 0.955 N-acyl amines 0.955 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 332.295 986 16.434 731137633652103111 731118136907972442 13608 +1 C28H55N7O7 [M + H]+ C28H56N7O7+ Amino acids and Peptides 0.805 Oligopeptides 0.733 Cyclic peptides 0.461 Organic acids and derivatives 0.993 Carboxylic acids and derivatives 0.978 Amino acids, peptides, and analogues 0.821 Peptides 0.571 Peptides 0.571 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 602.426 986 16.434 731137706331003827 731118137058967394 13610 +1 C38H53N3O3 [M + H]+ C38H54N3O3+ Alkaloids 0.657 Pseudoalkaloids (transamidation) 0.473 Steroidal alkaloids 0.228 Organic nitrogen compounds 1.000 Organonitrogen compounds 1.000 Amines 0.772 Aralkylamines 0.529 Aralkylamines 0.529 Organic compounds; Organoheterocyclic compounds; Ethers; Organonitrogen compounds; Organooxygen compounds; Benzenoids; Amines; Aralkylamines; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 600.418 986 16.434 731137640031639559 731118137163824998 13611 +1 C37H61N3O4 [M + H]+ C37H62N3O4+ Alkaloids 0.309 Linear polyketides 0.359 Open-chain polyketides 0.310 Lipids and lipid-like molecules 0.570 Lipids and lipid-like molecules 0.570 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Substituted pyrroles; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 612.471 986 16.435 731137656364259554 731118137218350954 13612 +1 C40H54O4 [M + H]+ C40H55O4+ Terpenoids 1.000 Carotenoids (C40) 0.991 Carotenoids (C40, β-β) 0.563 Lipids and lipid-like molecules 0.986 Prenol lipids 0.995 Tetraterpenoids 0.822 Carotenoids 0.805 Xanthophylls 0.809 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 599.410 986 16.436 731137652098652289 731118137310625650 13614 +1 C21H37NO [M + H]+ C21H38NO+ Fatty acids 0.997 Fatty amides 0.992 N-acyl amines 0.990 Lipids and lipid-like molecules 0.848 Fatty Acyls 0.830 Fatty amides 0.808 N-acyl amines 0.874 N-acyl amines 0.874 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 320.295 986 16.436 731137657458972929 731118137264488302 13613 +1 C27H41NO [M + K]+ C27H41KNO+ Alkaloids 0.989 Pseudoalkaloids (transamidation) 0.995 Steroidal alkaloids 0.990 Lipids and lipid-like molecules 0.754 Steroids and steroid derivatives 0.829 Steroidal alkaloids 0.821 Conanine-type alkaloids 0.534 Conanine-type alkaloids 0.534 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Organonitrogen compounds; Alkaloids and derivatives; Trialkylamines; Azasteroids and derivatives; Amines; Tertiary amines; Steroidal alkaloids; Conanine-type alkaloids; N-alkylpyrrolidines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 434.282 986 16.436 731137659728091434 731118137352568694 13615 +1 C27H40O3 [M + Na]+ C27H40NaO3+ Terpenoids 0.967 Sesterterpenoids 0.361 Ophiobolane sesterterpenoids 0.411 Lipids and lipid-like molecules 0.962 Prenol lipids 0.779 Prenol lipids 0.779 Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Monocarboxylic acids and derivatives; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 435.289 986 16.437 731137672998869544 731118137394511738 13616 +1 C37H69N5O7 [M + H]+ C37H70N5O7+ Amino acids and Peptides 0.946 Oligopeptides 0.996 Lipopeptides 0.639 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.990 Amino acids, peptides, and analogues 0.965 Amino acids and derivatives 0.955 Alpha amino acids and derivatives 0.950 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Macrolactams; Alcohols and polyols; Lactams; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary alcohols; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Peptidomimetics; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 696.526 986 16.441 731137638815291396 731118137432260478 13617 +1 C29H38O4 [M + H]+ C29H39O4+ Terpenoids 0.989 Apocarotenoids 0.624 Apocarotenoids (β-) 0.288 Lipids and lipid-like molecules 0.957 Prenol lipids 0.890 Prenol lipids 0.890 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Cyclic ketones; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 451.285 987 16.442 731137654040615088 731118137478397826 13618 +1 C24H50Si [M + H]+ C24H51Si+ Terpenoids 0.697 Fatty acyls 0.799 Hydrocarbons 0.361 Lipids and lipid-like molecules 0.516 Prenol lipids 0.575 Prenol lipids 0.575 Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Hydrocarbon derivatives; Chemical entities 367.377 987 16.443 731137621606061925 731118137520340870 13619 +1 C20H26O2 [M + H]+ C20H27O2+ Terpenoids 0.990 Diterpenoids 0.329 Apocarotenoids (β-) 0.394 Lipids and lipid-like molecules 0.882 Prenol lipids 0.870 Diterpenoids 0.513 Diterpenoids 0.513 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organooxygen compounds; Diterpenoids; Carbonyl compounds; Cyclic ketones; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 299.201 987 16.444 731137648353138776 731118138665385866 13620 +1 C29H38O2 [M + H]+ C29H39O2+ Terpenoids 0.999 Apocarotenoids 0.679 Apocarotenoids (β-) 0.384 Lipids and lipid-like molecules 0.993 Prenol lipids 0.986 Prenol lipids 0.986 Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 419.295 987 16.446 731138036468869518 731118138711523214 13621 +1 C37H54N2O5 [M + H]+ C37H55N2O5+ Amino acids and Peptides 0.909 Oligopeptides 0.419 Cyclic peptides 0.036 Organic acids and derivatives 0.992 Carboxylic acids and derivatives 0.963 Amino acids, peptides, and analogues 0.714 Amino acids and derivatives 0.701 Alpha amino acids and derivatives 0.697 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Lactams; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 607.412 987 16.446 731137665658837414 731118138749271954 13622 +1 C32H43NO3 [M + H]+ C32H44NO3+ Alkaloids 0.990 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 490.332 987 16.447 731138040507984321 731118138799603606 13623 +1 C28H45NO3 [M + H]+ C28H46NO3+ Fatty acids 0.973 Fatty amides 0.994 N-acyl amines 0.903 Lipids and lipid-like molecules 0.942 Fatty Acyls 0.957 Fatty amides 0.973 N-acyl amines 0.958 N-acyl amines 0.958 Organic compounds; Lipids and lipid-like molecules; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 444.348 987 16.447 731137677377722953 731118138854129562 13624 +1 C40H54O3 [M + H]+ C40H55O3+ Terpenoids 1.000 Carotenoids (C40) 0.992 Carotenoids (C40, β-β) 0.593 Lipids and lipid-like molecules 0.989 Prenol lipids 0.996 Tetraterpenoids 0.845 Carotenoids 0.825 Xanthophylls 0.838 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 583.415 987 16.450 731138049110501854 731118138904461214 13625 +1 C27H53N9O5 [M + H]+ C27H54N9O5+ Amino acids and Peptides 0.799 Oligopeptides 0.676 Open-chain polyketides 0.185 Organic acids and derivatives 0.957 Carboxylic acids and derivatives 0.932 Amino acids, peptides, and analogues 0.748 Amino acids and derivatives 0.734 Alpha amino acids and derivatives 0.536 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 584.423 987 16.450 731137692145867593 731118139038678946 13626 +1 C39H79NO5 [M + Na]+ C39H79NNaO5+ Fatty acids 0.769 Linear polyketides 0.682 Open-chain polyketides 0.610 Lipids and lipid-like molecules 0.821 Fatty Acyls 0.757 Fatty amides 0.735 N-acyl amines 0.732 N-acyl amines 0.732 Organic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Carboxylic acid esters; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 664.586 987 16.452 731137654728480955 731118139080621990 13629 +2 C28H46O3 [M - H2O + H]+ C28H45O2+ Terpenoids 1.000 Meroterpenoids 1.000 Prenyl quinone meroterpenoids 1.000 Lipids and lipid-like molecules 0.909 Prenol lipids 0.957 Quinone and hydroquinone lipids 0.995 Vitamin E compounds 0.995 Tocopherols 0.933 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Benzopyrans; Alkyl aryl ethers; Phenols; Tocopherols; Ethers; Prenol lipids; Organooxygen compounds; Quinone and hydroquinone lipids; Vitamin E compounds; Diterpenoids; Benzenoids; 1-benzopyrans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 413.342 987 16.452 731137655886108878 731118139202256818 13632 +1 C26H45N3O2 [M + H]+ C26H46N3O2+ Alkaloids 0.952 Tyrosine alkaloids 0.354 Isoquinoline alkaloids 0.657 Benzenoids 0.952 Phenol ethers 0.781 Anisoles 0.719 Anisoles 0.719 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Dialkylamines; Phenol ethers; Benzenoids; Amines; Aralkylamines; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 432.360 987 16.452 731138008497055926 731118139160313774 13631 +1 C44H74N2O2 [M + Na]+ C44H74N2NaO2+ Fatty acids 0.999 Fatty amides 0.995 N-acyl amines 0.603 Lipids and lipid-like molecules 0.989 Fatty Acyls 0.977 Fatty amides 0.987 N-acyl amines 0.953 N-acyl amines 0.953 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 685.565 987 16.454 731137664006281603 731118139240005558 13633 +1 C42H81NO5 [M + H]+ C42H82NO5+ Fatty acids 1.000 Fatty esters 0.743 N-acyl amines 0.570 Lipids and lipid-like molecules 0.987 Fatty Acyls 0.987 Fatty amides 0.880 N-acyl amines 0.871 N-acyl amines 0.871 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Fatty amides; Dicarboxylic acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Carboxylic acids; Carboxylic acid esters; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 680.617 987 16.455 731137677751016017 731118139277754298 13634 +1 C45H76N2O2 [M + H]+ C45H77N2O2+ Fatty acids 0.972 Fatty amides 0.726 N-acyl amines 0.170 Lipids and lipid-like molecules 0.939 Fatty Acyls 0.781 Fatty amides 0.848 N-acyl amines 0.831 N-acyl amines 0.831 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 677.599 987 16.456 731137656490088684 731118139319697342 13635 +1 C31H41NO3 [M + H]+ C31H42NO3+ Alkaloids 0.486 Lysine alkaloids 0.431 Piperidine alkaloids 0.673 Organoheterocyclic compounds 0.977 Benzodioxoles 0.868 Benzodioxoles 0.868 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 476.317 987 16.456 731137664274717065 731118139357446082 13636 +2 C26H51N5O3 [M + H]+ C26H52N5O3+ Alkaloids 0.504 Pseudoalkaloids (transamidation) 0.260 Purine alkaloids 0.088 Organoheterocyclic compounds 0.662 Diazines 0.461 Pyrimidines and pyrimidine derivatives 0.572 Aminopyrimidines and derivatives 0.513 Aminopyrimidines and derivatives 0.513 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Alcohols and polyols; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Organic carbonic acids and derivatives; Ureas; Aminopyrimidines and derivatives; Amines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 482.406 988 16.461 731137665033886102 731118139432943558 13637 +1 C42H80NO8P [M + H]+ C42H81NO8P+ Fatty acids 0.999 Glycerophospholipids 1.000 Glycerophosphocholines 0.998 Lipids and lipid-like molecules 0.989 Glycerophospholipids 0.999 Glycerophosphocholines 0.996 Phosphatidylcholines 0.991 Phosphatidylcholines 0.991 Organic compounds; Lipids and lipid-like molecules; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Quaternary ammonium salts; Cholines; Carboxylic acid derivatives; Carboxylic acid esters; Phosphocholines; Phosphatidylcholines; Carbonyl compounds; Glycerophosphocholines; Amines; Alkyl phosphates; Dialkyl phosphates; Organic cations; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 758.570 988 16.462 731137656775301367 731118139470692298 13639 +1 C34H50N2O2 [M + H]+ C34H51N2O2+ Amino acids and Peptides 0.198 Steroids 0.086 Macrocyclic tetramic acids 0.104 Lipids and lipid-like molecules 0.827 Steroids and steroid derivatives 0.655 Steroids and steroid derivatives 0.655 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Pyrrolidines; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 519.395 988 16.465 731137688920447773 731118139508441038 13640 +1 C28H55N5O4 [M + H]+ C28H56N5O4+ Alkaloids 0.858 Pseudoalkaloids (transamidation) 0.535 Purine alkaloids 0.141 Organoheterocyclic compounds 0.780 Diazines 0.392 Pyrimidines and pyrimidine derivatives 0.543 Pyrimidines and pyrimidine derivatives 0.543 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 526.432 988 16.465 731137666837436858 731118139550384082 13641 +1 C44H78N2O2 [M + H]+ C44H79N2O2+ Fatty acids 0.998 Fatty amides 0.973 N-acyl amines 0.540 Lipids and lipid-like molecules 0.970 Fatty Acyls 0.929 Fatty amides 0.955 N-acyl amines 0.920 N-acyl amines 0.920 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 667.614 988 16.465 731137656578169074 731118139588132822 13642 +1 C34H36N4O7 [M + Na]+ C34H36N4NaO7+ Alkaloids 0.264 Tryptophan alkaloids 0.155 Pyrroloquinoline alkaloids 0.146 Organoheterocyclic compounds 0.990 Tetrapyrroles and derivatives 0.955 Tetrapyrroles and derivatives 0.955 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrroles; Pyrrolines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acids; Tetrapyrroles and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Substituted pyrroles; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 635.248 988 16.465 731137699070663550 731118139659435994 13643 +1 C45H78N2O2 [M + H]+ C45H79N2O2+ Alkaloids 0.443 Pseudoalkaloids (transamidation) 0.297 Steroidal alkaloids 0.460 Lipids and lipid-like molecules 0.882 Lipids and lipid-like molecules 0.882 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 679.613 988 16.467 731137656804661497 731118139697184734 13645 +1 C34H50N2O2 [M + Na]+ C34H50N2NaO2+ Alkaloids 0.542 Diterpenoids 0.101 Isoquinoline alkaloids 0.152 Benzenoids 0.911 Benzenoids 0.911 Organic compounds; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 541.377 988 16.467 731137672994675238 731118139781070822 13647 +1 C30H41NO2 [M + H]+ C30H42NO2+ Alkaloids 0.310 Linear polyketides 0.494 Open-chain polyketides 0.741 Benzenoids 0.820 Benzene and substituted derivatives 0.792 Benzene and substituted derivatives 0.792 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 448.322 988 16.467 731137705022380967 731118139739127778 13646 +2 C36H72NO5P [M + Na]+ C36H72NNaO5P+ Fatty acids 1.000 Spingolipids 0.993 Phosphosphingolipids 0.954 Lipids and lipid-like molecules 0.981 Sphingolipids 0.932 Phosphosphingolipids 0.958 Phosphoceramides 0.806 Ceramide phosphoethanolamines 0.870 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Sphingolipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Organic phosphoric acids and derivatives; Phosphate esters; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Phosphoethanolamines; Ceramide phosphoethanolamines; Phosphoceramides; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Primary amines; Phosphosphingolipids; Alkyl phosphates; Dialkyl phosphates; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 652.501 988 16.467 731137675037301312 731118139818819562 13648 +1 C33H40O11 [M + H]+ C33H41O11+ Terpenoids 0.761 Triterpenoids 0.884 Limonoids 0.884 Lipids and lipid-like molecules 0.739 Prenol lipids 0.583 Triterpenoids 0.549 Limonoids 0.747 Limonoids 0.747 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Naphthalenes; Lactones; Furans; Ketones; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Delta valerolactones; Cyclic alcohols and derivatives; Triterpenoids; Naphthopyrans; Carbonyl compounds; Limonoids; Benzenoids; Methyl esters; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 613.266 988 16.469 731137682914204370 731118139860762606 13649 +1 C26H39NO [M + H]+ C26H40NO+ Fatty acids 0.375 Fatty amides 0.620 N-acyl amines 0.579 Lipids and lipid-like molecules 0.834 Fatty Acyls 0.399 Fatty amides 0.458 N-acyl amines 0.525 N-acyl amines 0.525 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 382.311 988 16.470 731137686294813428 731118139902705650 13650 +1 C38H58O3 [M + Na]+ C38H58NaO3+ Terpenoids 1.000 Carotenoids (C40) 0.988 Carotenoids (C40, β-β) 0.590 Lipids and lipid-like molecules 0.987 Prenol lipids 0.993 Tetraterpenoids 0.866 Carotenoids 0.843 Xanthophylls 0.858 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 585.427 988 16.471 731137782390513304 731118139944648694 13651 +1 C32H46N2O2 [M + H]+ C32H47N2O2+ Alkaloids 0.954 Pseudoalkaloids (transamidation) 0.488 Isoquinoline alkaloids 0.079 Benzenoids 0.993 Phenols 0.898 1-hydroxy-2-unsubstituted benzenoids 0.907 1-hydroxy-2-unsubstituted benzenoids 0.907 Organic compounds; Organoheterocyclic compounds; Phenols; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Aralkylamines; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 491.364 988 16.473 731137783753662158 731118140062089218 13654 +1 C46H80N2O2 [M + H]+ C46H81N2O2+ Fatty acids 0.918 Fatty amides 0.774 N-acyl amines 0.343 Lipids and lipid-like molecules 0.824 Fatty Acyls 0.675 Fatty amides 0.696 N-acyl amines 0.625 N-acyl amines 0.625 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 693.629 988 16.473 731137657341532412 731118140125003782 13655 +1 C43H81NO5 [M + H]+ C43H82NO5+ Fatty acids 0.938 Spingolipids 0.180 N-acyl amines 0.149 Lipids and lipid-like molecules 0.742 Fatty Acyls 0.654 Fatty Acyls 0.654 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 692.617 988 16.474 731137658805344539 731118140166946826 13656 +1 C23H39NO [M + H]+ C23H40NO+ Fatty acids 0.956 Fatty amides 0.912 N-acyl amines 0.918 Lipids and lipid-like molecules 0.623 Fatty Acyls 0.529 Fatty amides 0.459 N-acyl amines 0.581 N-acyl amines 0.581 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 346.311 988 16.474 731137785662070509 731118140225667086 13657 +1 C42H74N2O2 [M + H]+ C42H75N2O2+ Fatty acids 0.998 Fatty amides 0.940 N-acyl amines 0.321 Lipids and lipid-like molecules 0.969 Fatty Acyls 0.929 Fatty amides 0.945 N-acyl amines 0.893 N-acyl amines 0.893 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 639.583 988 16.475 731137687473412879 731118140309553174 13659 +1 C29H45NO3 [M + H]+ C29H46NO3+ Fatty acids 0.960 Fatty amides 0.946 N-acyl amines 0.220 Lipids and lipid-like molecules 0.979 Fatty Acyls 0.983 Fatty amides 0.986 N-acyl amines 0.960 N-acyl amines 0.960 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 456.348 989 16.476 731137796273659885 731118140351496218 13660 +1 C27H54N8O7 [M + H]+ C27H55N8O7+ Amino acids and Peptides 0.946 Oligopeptides 0.989 Cyclic peptides 0.719 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.996 Amino acids, peptides, and analogues 0.982 Peptides 0.720 Oligopeptides 0.568 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Primary carboxylic acid amides; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Pyrrolidinecarboxamides; Benzene and substituted derivatives; Alpha amino acid amides; Benzenoids; N-acylpyrrolidines; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Valine and derivatives; Proline and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Oligopeptides; Chemical entities 603.417 989 16.476 731137819933728906 731118140397633566 13661 +1 C24H39NO [M + H]+ C24H40NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.998 Lipids and lipid-like molecules 0.927 Fatty Acyls 0.916 Fatty amides 0.925 N-acyl amines 0.931 N-acyl amines 0.931 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 358.311 989 16.478 731137655999355098 731118140481519654 13663 +1 C39H57NO7 [M + H]+ C39H58NO7+ Polyketides 0.508 Macrolides 0.702 Open-chain polyketides 0.534 Organic oxygen compounds 0.999 Organooxygen compounds 0.998 Ethers 0.570 Alkyl aryl ethers 0.501 Alkyl aryl ethers 0.501 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 652.422 989 16.478 731137666850019779 731118140536045610 13664 +1 C23H41NO [M + H]+ C23H42NO+ Fatty acids 1.000 Fatty amides 1.000 N-acyl amines 0.998 Lipids and lipid-like molecules 0.989 Fatty Acyls 0.987 Fatty amides 0.982 N-acyl amines 0.983 N-acyl amines 0.983 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 348.326 989 16.479 731137668288666075 731118140619931698 13666 +1 C42H83NO5 [M + H]+ C42H84NO5+ Fatty acids 0.997 Spingolipids 0.684 Neutral glycosphingolipids 0.193 Lipids and lipid-like molecules 0.917 Fatty Acyls 0.881 Fatty amides 0.773 N-acyl amines 0.760 N-acyl amines 0.760 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Carboxylic acid esters; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 682.633 989 16.481 731137668901034465 731118140661874742 13667 +1 C23H41NO [M + Na]+ C23H41NNaO+ Fatty acids 0.997 Fatty amides 0.959 N-acyl ethanolamines (endocannabinoids) 0.286 Organic nitrogen compounds 1.000 Organonitrogen compounds 1.000 Amines 0.761 Amines 0.761 Organic compounds; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 370.308 989 16.482 731137667110066641 731118140699623482 13668 +1 C45H80N2O2 [M + H]+ C45H81N2O2+ Fatty acids 0.993 Fatty amides 0.976 N-acyl amines 0.690 Lipids and lipid-like molecules 0.889 Fatty Acyls 0.807 Fatty amides 0.876 N-acyl amines 0.810 N-acyl amines 0.810 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 681.630 989 16.482 731137667554662871 731118140741566526 13669 +2 C42H81NO10 [M + Na]+ C42H81NNaO10+ Fatty acids 1.000 Glycerolipids 0.680 Glycerophosphoserines 0.907 Lipids and lipid-like molecules 0.995 Glycerophospholipids 0.054 Glycerophosphoserines 0.927 Phosphatidylserines 0.743 Phosphatidylserines 0.743 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Glycerolipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Amino acids and derivatives; Monoalkylamines; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Phosphatidylserines; Secondary alcohols; Carbonyl compounds; Tricarboxylic acids and derivatives; Glycerophosphoserines; Alpha amino acids; Amines; Primary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 782.577 989 16.482 731137672290032139 731118140779315266 13670 +1 C45H82N2O2 [M + H]+ C45H83N2O2+ Fatty acids 0.995 Fatty amides 0.965 N-acyl amines 0.633 Lipids and lipid-like molecules 0.957 Fatty Acyls 0.893 Fatty amides 0.934 N-acyl amines 0.893 N-acyl amines 0.893 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 683.645 989 16.483 731137657995843858 731118140821258310 13671 +1 C42H85NO5 [M + H]+ C42H86NO5+ Fatty acids 0.996 Fatty amides 0.334 Fatty acyl carnitines 0.057 Lipids and lipid-like molecules 0.889 Fatty Acyls 0.866 Fatty amides 0.569 Fatty amides 0.569 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 684.649 989 16.483 731137660751501640 731118140863201354 13672 +1 C22H41NO2 [M + H]+ C22H42NO2+ Fatty acids 1.000 Fatty amides 0.994 N-acyl ethanolamines (endocannabinoids) 0.989 Lipids and lipid-like molecules 0.935 Fatty Acyls 0.929 Fatty amides 0.912 N-acyl amines 0.899 N-acyl amines 0.899 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acylethanolamines; Secondary carboxylic acid amides; Carbonyl compounds; 1,2-aminoalcohols; Alkanolamines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 352.321 989 16.483 731137672805931555 731118140900950094 13673 +1 C33H45NO3 [M + H]+ C33H46NO3+ Alkaloids 0.322 Lysine alkaloids 0.764 Piperidine alkaloids 0.933 Organoheterocyclic compounds 0.992 Benzodioxoles 0.930 Benzodioxoles 0.930 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 504.348 989 16.484 731137678111726186 731118140942893138 13674 +1 C33H61N5O5 [M + H]+ C33H62N5O5+ Amino acids and Peptides 0.976 Oligopeptides 0.986 Linear peptides 0.202 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.998 Amino acids, peptides, and analogues 0.989 Peptides 0.615 Peptides 0.615 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenethylamines; Amphetamines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Primary carboxylic acid amides; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Alpha amino acid amides; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Valine and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 608.474 989 16.485 731137658788567319 731118140984836182 13675 +1 C24H41NO [M + H]+ C24H42NO+ Fatty acids 1.000 Fatty amides 1.000 N-acyl amines 0.999 Lipids and lipid-like molecules 0.988 Fatty Acyls 0.985 Fatty amides 0.980 N-acyl amines 0.985 N-acyl amines 0.985 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 360.327 989 16.485 731137660483066166 731118141077110878 13677 +1 C22H37NO [M + H]+ C22H38NO+ Fatty acids 0.993 Fatty amides 0.986 N-acyl amines 0.975 Lipids and lipid-like molecules 0.860 Fatty Acyls 0.838 Fatty amides 0.843 N-acyl amines 0.872 N-acyl amines 0.872 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 332.296 989 16.485 731137662550858098 731118141123248226 13678 +1 C23H43NO2 [M + H]+ C23H44NO2+ Fatty acids 0.998 Fatty amides 0.972 N-acyl ethanolamines (endocannabinoids) 0.474 Lipids and lipid-like molecules 0.846 Fatty Acyls 0.822 Fatty amides 0.712 N-acyl amines 0.775 N-acyl amines 0.775 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 366.337 989 16.486 731137661011548492 731118141219717226 13680 +1 C44H74N2O2 [M + H]+ C44H75N2O2+ Fatty acids 0.960 Fatty amides 0.802 N-acyl amines 0.631 Lipids and lipid-like molecules 0.933 Fatty Acyls 0.833 Fatty amides 0.902 N-acyl amines 0.841 N-acyl amines 0.841 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 663.583 989 16.488 731137678707317373 731118141299409006 13681 +1 C42H84N2O2 [M + Na]+ C42H84N2NaO2+ Fatty acids 1.000 Fatty amides 0.997 N-acyl amines 0.772 Lipids and lipid-like molecules 0.978 Fatty Acyls 0.963 Fatty amides 0.977 N-acyl amines 0.942 N-acyl amines 0.942 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 671.646 989 16.491 731137679009307272 731118141349740658 13683 +1 C12H18O3 [M + H]+ C12H19O3+ Terpenoids 0.578 Sesquiterpenoids 0.145 Macrolide lactones 0.111 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Carbonyl compounds 0.932 Ketones 0.743 Cyclic ketones 0.562 Organic compounds; Ketones; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Cyclic ketones; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 211.133 990 16.492 731137665159715227 731118141391683702 13684 +1 C22H41NO [M + H]+ C22H42NO+ Fatty acids 1.000 Fatty amides 1.000 N-acyl amines 0.997 Lipids and lipid-like molecules 0.994 Fatty Acyls 0.994 Fatty amides 0.990 N-acyl amines 0.987 N-acyl amines 0.987 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 336.327 990 16.494 731137661263206735 731118141442015354 13685 +1 C43H76N2O2 [M + H]+ C43H77N2O2+ Fatty acids 0.995 Fatty amides 0.961 N-acyl amines 0.604 Lipids and lipid-like molecules 0.923 Fatty Acyls 0.852 Fatty amides 0.883 N-acyl amines 0.821 N-acyl amines 0.821 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 653.599 990 16.495 731137662005598560 731118141483958398 13686 +1 C29H41NO3 [M + H]+ C29H42NO3+ Alkaloids 0.995 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 452.316 990 16.502 731137710005214189 731118141609787526 13688 +1 C22H39NO [M + H]+ C22H40NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.998 Lipids and lipid-like molecules 0.986 Fatty Acyls 0.986 Fatty amides 0.980 N-acyl amines 0.984 N-acyl amines 0.984 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 334.311 990 16.506 731137666791299509 731118141655924874 13690 +1 C23H37NO [M + H]+ C23H38NO+ Fatty acids 0.645 Lysine alkaloids 0.557 Piperidine alkaloids 0.708 Organoheterocyclic compounds 0.941 Piperidines 0.898 N-acylpiperidines 0.906 N-acylpiperidines 0.906 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 344.295 990 16.508 731137706737851329 731118141693673614 13691 +1 C27H49NO [M + H]+ C27H50NO+ Fatty acids 1.000 Fatty amides 1.000 N-acyl amines 0.945 Lipids and lipid-like molecules 0.972 Fatty Acyls 0.971 Fatty amides 0.967 N-acyl amines 0.964 N-acyl amines 0.964 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 404.389 991 16.513 731137669169469926 731118141773365394 13692 +1 C38H53N3O3 [M + H]+ C38H54N3O3+ Alkaloids 0.582 Pseudoalkaloids (transamidation) 0.540 Steroidal alkaloids 0.330 Lipids and lipid-like molecules 0.599 Steroids and steroid derivatives 0.557 Steroids and steroid derivatives 0.557 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Steroids and steroid derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 600.417 991 16.513 731137679198050956 731118141811114134 13694 +1 C29H41NO3 [M + Na]+ C29H41NNaO3+ Alkaloids 0.394 Pseudoalkaloids (transamidation) 0.637 Open-chain polyketides 0.078 Benzenoids 0.742 Benzene and substituted derivatives 0.633 Benzene and substituted derivatives 0.633 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 474.298 991 16.515 731137680259209888 731118141895000218 13695 +1 C42H78N2O2 [M + H]+ C42H79N2O2+ Fatty acids 1.000 Fatty amides 0.998 N-acyl amines 0.546 Lipids and lipid-like molecules 0.983 Fatty Acyls 0.974 Fatty amides 0.980 N-acyl amines 0.959 N-acyl amines 0.959 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 643.614 991 16.517 731137669635037673 731118141936943262 13697 +1 C40H54O4 [M + H]+ C40H55O4+ Terpenoids 1.000 Carotenoids (C40) 0.996 Carotenoids (C40, β-β) 0.632 Lipids and lipid-like molecules 0.990 Prenol lipids 0.997 Tetraterpenoids 0.884 Carotenoids 0.861 Xanthophylls 0.875 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 599.410 991 16.520 731137691466390334 731118142033412262 13699 +1 C20H37NO [M + H]+ C20H38NO+ Fatty acids 1.000 Fatty amides 1.000 N-acyl amines 0.940 Lipids and lipid-like molecules 0.935 Fatty Acyls 0.939 Fatty amides 0.934 N-acyl amines 0.906 N-acyl amines 0.906 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 308.295 991 16.520 731137710168792056 731118141987274914 13698 +1 C39H60O5 [M + H]+ C39H61O5+ Terpenoids 0.911 Carotenoids (C40) 0.541 Spirostane steroids 0.127 Lipids and lipid-like molecules 0.963 Prenol lipids 0.703 Prenol lipids 0.703 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 609.452 991 16.521 731137697237752686 731118142234738862 13701 +1 C45H72O11 [M + H]+ C45H73O11+ Polyketides 0.989 Linear polyketides 0.698 Open-chain polyketides 0.753 Lipids and lipid-like molecules 0.852 Prenol lipids 0.377 Terpene glycosides 0.598 Diterpene glycosides 0.511 Diterpene glycosides 0.511 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Fatty alcohols; Acetals; Secondary alcohols; Diterpene glycosides; Carbonyl compounds; Oxanes; Terpene glycosides; Polyols; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 789.515 992 16.526 731137677855873622 731118142314430646 13706 +1 C31H54N2O2 [M + H]+ C31H55N2O2+ Alkaloids 0.755 Lysine alkaloids 0.675 Piperidine alkaloids 0.791 Organoheterocyclic compounds 0.957 Piperidines 0.935 N-acylpiperidines 0.673 N-acylpiperidines 0.673 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 487.426 992 16.527 731137711599049724 731118142356373690 13707 +1 C40H54O3 [M + H]+ C40H55O3+ Terpenoids 1.000 Carotenoids (C40) 0.995 Carotenoids (C40, β-β) 0.704 Lipids and lipid-like molecules 0.992 Prenol lipids 0.997 Tetraterpenoids 0.891 Carotenoids 0.869 Xanthophylls 0.882 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 583.415 992 16.528 731137724630752381 731118142398316734 13708 +1 C27H53N9O5 [M + H]+ C27H54N9O5+ Amino acids and Peptides 0.783 Oligopeptides 0.731 Open-chain polyketides 0.373 Organic acids and derivatives 0.957 Carboxylic acids and derivatives 0.919 Amino acids, peptides, and analogues 0.688 Amino acids and derivatives 0.674 Amino acids and derivatives 0.674 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acids; Carbonyl compounds; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 584.422 992 16.530 731137685669862109 731118142440259778 13709 +1 C38H57NO7 [M + H]+ C38H58NO7+ Polyketides 0.791 Linear polyketides 0.554 Open-chain polyketides 0.465 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Ethers 0.734 Alkyl aryl ethers 0.643 Alkyl aryl ethers 0.643 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Aralkylamines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 640.422 992 16.532 731137759577693581 731118142482202822 13710 +1 C40H61NO7 [M + H]+ C40H62NO7+ Polyketides 0.600 Macrolides 0.398 Open-chain polyketides 0.354 Benzenoids 0.823 Phenol ethers 0.580 Phenol ethers 0.580 Organic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 668.453 992 16.534 731137689826417459 731118142603837642 13711 +1 C19H37NO [M + H]+ C19H38NO+ Fatty acids 0.998 Fatty amides 0.993 Primary amides 0.642 Lipids and lipid-like molecules 0.918 Fatty Acyls 0.905 Fatty amides 0.920 N-acyl amines 0.871 N-acyl amines 0.871 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 296.295 992 16.540 731137687783791382 731118142641586382 13714 +1 C26H43NO [M + H]+ C26H44NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.999 Lipids and lipid-like molecules 0.986 Fatty Acyls 0.984 Fatty amides 0.980 N-acyl amines 0.983 N-acyl amines 0.983 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 386.342 992 16.540 731137698298911609 731118142721278162 13715 +1 C33H43NO3 [M + H]+ C33H44NO3+ Alkaloids 0.223 Lysine alkaloids 0.710 Piperidine alkaloids 0.868 Organoheterocyclic compounds 0.991 Benzodioxoles 0.959 Benzodioxoles 0.959 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 502.332 992 16.541 731137751356857677 731118142805164246 13717 +1 C21H37NO [M + H]+ C21H38NO+ Fatty acids 0.990 Fatty amides 0.943 N-acyl amines 0.879 Lipids and lipid-like molecules 0.619 Fatty Acyls 0.543 Fatty amides 0.519 N-acyl amines 0.564 N-acyl amines 0.564 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 320.295 993 16.544 731137752514485595 731118142851301594 13719 +1 C26H39NO [M + H]+ C26H40NO+ Fatty acids 0.595 Fatty amides 0.576 N-acyl amines 0.605 Organoheterocyclic compounds 0.734 Piperidines 0.625 N-acylpiperidines 0.661 N-acylpiperidines 0.661 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 382.311 993 16.544 731137677998479968 731118142893244638 13720 +1 C37H54N2O5 [M + H]+ C37H55N2O5+ Amino acids and Peptides 0.711 Linear polyketides 0.149 Open-chain polyketides 0.088 Benzenoids 0.561 Benzenoids 0.561 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 607.412 993 16.546 731137716971953179 731118142930993378 13721 +1 C37H38N4O7 [M + H]+ C37H39N4O7+ Alkaloids 0.947 Tryptophan alkaloids 0.249 Pyrrole alkaloids 0.045 Organoheterocyclic compounds 0.996 Tetrapyrroles and derivatives 0.999 Bilirubins 0.528 Bilirubins 0.528 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Pyrroles; Pyrrolines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Tetrapyrroles and derivatives; Bilirubins; Secondary carboxylic acid amides; Carbonyl compounds; Substituted pyrroles; Methyl esters; Fatty Acyls; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 651.282 993 16.548 731137737985416376 731118142972936422 13722 +1 C22H41NO2 [M + H]+ C22H42NO2+ Fatty acids 0.996 Fatty amides 0.976 N-acyl ethanolamines (endocannabinoids) 0.921 Lipids and lipid-like molecules 0.802 Fatty Acyls 0.799 Fatty amides 0.794 N-acyl amines 0.765 N-acyl amines 0.765 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 352.321 993 16.552 731137678556322423 731118143052628206 13724 +1 C41H68O5 [M + H3N + H]+ C41H72NO5+ Terpenoids 0.967 Triterpenoids 0.840 Lupane triterpenoids 0.402 Lipids and lipid-like molecules 0.981 Prenol lipids 0.797 Triterpenoids 0.643 Triterpenoids 0.643 Organic compounds; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Phenols; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Triterpenoids; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 658.541 993 16.552 731137738241268931 731118143010685162 13723 +1 C29H39NO [M + H]+ C29H40NO+ Alkaloids 0.677 Pseudoalkaloids (transamidation) 0.738 Steroidal alkaloids 0.685 Lipids and lipid-like molecules 0.851 Steroids and steroid derivatives 0.576 Azasteroids and derivatives 0.567 Azasteroids and derivatives 0.567 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Azasteroids and derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 418.311 993 16.552 731137689209854760 731118143090376946 13725 +1 C42H63NO8 [M + H]+ C42H64NO8+ Polyketides 0.732 Macrolides 0.902 Open-chain polyketides 0.659 Benzenoids 0.669 Benzene and substituted derivatives 0.594 Benzene and substituted derivatives 0.594 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 710.463 993 16.556 731137681790130876 731118143174263034 13727 +1 C40H56O8 [M + Na]+ C40H56NaO8+ Terpenoids 0.468 Triterpenoids 0.219 Carotenoids (C40, β-β) 0.066 Lipids and lipid-like molecules 0.705 Prenol lipids 0.671 Prenol lipids 0.671 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 687.388 993 16.556 731137762056527285 731118143132319990 13726 +1 C38H56N2O4 [M + H]+ C38H57N2O4+ Alkaloids 0.450 Tyrosine alkaloids 0.175 Isoquinoline alkaloids 0.111 Benzenoids 0.906 Phenols 0.777 1-hydroxy-2-unsubstituted benzenoids 0.769 1-hydroxy-2-unsubstituted benzenoids 0.769 Organic compounds; Organoheterocyclic compounds; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 605.432 993 16.557 731137791802531733 731118143212011774 13728 +1 C34H45NO3 [M + H]+ C34H46NO3+ Alkaloids 0.994 Lysine alkaloids 0.998 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.996 Benzodioxoles 0.996 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 516.348 993 16.557 731137686445808383 731118143258149122 13729 +1 C38H70N2O2 [M + H]+ C38H71N2O2+ Alkaloids 0.569 Pseudoalkaloids (transamidation) 0.279 Steroidal alkaloids 0.328 Lipids and lipid-like molecules 0.695 Steroids and steroid derivatives 0.608 Steroids and steroid derivatives 0.608 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 587.550 994 16.564 731137706532330431 731118143300092166 13730 +1 C39H64O5 [M + H3N + H]+ C39H68NO5+ Terpenoids 0.975 Triterpenoids 0.825 Lanostane, Tirucallane and Euphane triterpenoids 0.155 Lipids and lipid-like molecules 0.981 Prenol lipids 0.901 Triterpenoids 0.559 Triterpenoids 0.559 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Triterpenoids; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 630.510 994 16.566 731137687209171725 731118143346229514 13731 +1 C21H39NO [M + H]+ C21H40NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.997 Lipids and lipid-like molecules 0.986 Fatty Acyls 0.987 Fatty amides 0.979 N-acyl amines 0.983 N-acyl amines 0.983 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 322.311 994 16.567 731137686739409675 731118143388172558 13732 +1 C28H41NO3 [M + H]+ C28H42NO3+ Alkaloids 0.346 Lysine alkaloids 0.480 Piperidine alkaloids 0.793 Lipids and lipid-like molecules 0.729 Fatty Acyls 0.766 Fatty amides 0.749 N-acyl amines 0.771 N-acyl amines 0.771 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 440.317 994 16.568 731137722541988967 731118143434309906 13733 +1 C40H59NO8 [M + H]+ C40H60NO8+ Polyketides 0.734 Macrolides 0.867 Open-chain polyketides 0.625 Benzenoids 0.661 Benzene and substituted derivatives 0.644 Benzene and substituted derivatives 0.644 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 682.432 994 16.572 731137735749852309 731118143514001690 13735 +1 C38H79N3O2 [M + H]+ C38H80N3O2+ Fatty acids 0.998 Fatty amides 0.992 N-acyl amines 0.847 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.997 Amino acids, peptides, and analogues 0.689 Amino acids and derivatives 0.687 Amino acids and derivatives 0.687 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 610.625 994 16.574 731137706997898186 731118143560139038 13736 +1 C27H48O2 [M + H]+ C27H49O2+ Terpenoids 0.906 Meroterpenoids 0.988 Prenyl quinone meroterpenoids 0.995 Lipids and lipid-like molecules 0.715 Prenol lipids 0.515 Quinone and hydroquinone lipids 0.883 Vitamin E compounds 0.831 Vitamin E compounds 0.831 Organic compounds; Lipids and lipid-like molecules; Benzopyrans; Alkyl aryl ethers; Phenols; Ethers; Prenol lipids; Organooxygen compounds; Monocarboxylic acids and derivatives; Quinone and hydroquinone lipids; Vitamin E compounds; Diterpenoids; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 405.373 995 16.577 731137680464730790 731118143606276386 13737 +1 C22H37NO [M + H]+ C22H38NO+ Fatty acids 0.998 Fatty amides 0.992 N-acyl amines 0.963 Lipids and lipid-like molecules 0.862 Fatty Acyls 0.831 Fatty amides 0.836 N-acyl amines 0.806 N-acyl amines 0.806 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 332.295 995 16.577 731137707262139341 731118143648219430 13738 +1 C36H72N2O2 [M + H]+ C36H73N2O2+ Fatty acids 0.999 Fatty amides 0.998 N-acyl amines 0.820 Lipids and lipid-like molecules 0.993 Fatty Acyls 0.991 Fatty amides 0.992 N-acyl amines 0.963 N-acyl amines 0.963 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 565.568 995 16.579 731137707249556428 731118143740494126 13740 +1 C22H37NO [M + Na]+ C22H37NNaO+ Fatty acids 0.999 Fatty amides 0.983 N-acyl amines 0.489 Lipids and lipid-like molecules 0.917 Fatty Acyls 0.913 Fatty amides 0.927 N-acyl amines 0.831 N-acyl amines 0.831 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 354.277 995 16.580 731137679541983895 731118143778242866 13741 +1 C23H41NO [M + H]+ C23H42NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.998 Lipids and lipid-like molecules 0.986 Fatty Acyls 0.985 Fatty amides 0.980 N-acyl amines 0.983 N-acyl amines 0.983 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 348.326 995 16.586 731137708625288151 731118143828574518 13742 +1 C44H78N2O2 [M + H]+ C44H79N2O2+ Fatty acids 0.931 Fatty amides 0.717 N-acyl amines 0.133 Lipids and lipid-like molecules 0.907 Fatty Acyls 0.749 Fatty amides 0.840 N-acyl amines 0.781 N-acyl amines 0.781 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 667.614 996 16.592 731137735955373227 731118143946015042 13745 +1 C48H88N2O2 [M + H]+ C48H89N2O2+ Fatty acids 0.998 Fatty amides 0.935 N-acyl ethanolamines (endocannabinoids) 0.197 Lipids and lipid-like molecules 0.972 Fatty Acyls 0.922 Fatty amides 0.938 N-acyl amines 0.884 N-acyl amines 0.884 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 725.691 996 16.593 731137679705561757 731118143983763782 13746 +1 C32H57NO3 [M + H]+ C32H58NO3+ Fatty acids 0.994 Fatty amides 0.993 N-acyl amines 0.995 Lipids and lipid-like molecules 0.990 Fatty Acyls 0.991 Fatty amides 0.993 N-acyl amines 0.986 N-acyl amines 0.986 Organic compounds; Lipids and lipid-like molecules; Phenols; Catechols; Catecholamines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Benzenediols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; N-acyldopamines; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 504.442 996 16.596 731137680691223210 731118144101204302 13749 +1 C28H55N5O4 [M + H]+ C28H56N5O4+ Alkaloids 0.931 Pseudoalkaloids (transamidation) 0.724 Purine alkaloids 0.286 Alkaloids and derivatives 0.531 Alkaloids and derivatives 0.531 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Ureas; Diazines; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 526.432 996 16.596 731137680955464365 731118144214450514 13750 +1 C28H55N7O5 [M + H]+ C28H56N7O5+ Amino acids and Peptides 0.913 Small peptides 0.606 Cyclic peptides 0.486 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.987 Amino acids, peptides, and analogues 0.846 Amino acids and derivatives 0.829 Alpha amino acid amides 0.541 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 570.434 996 16.597 731137715394894859 731118144260587862 13751 +1 C33H55N5O4 [M + H]+ C33H56N5O4+ Amino acids and Peptides 0.516 Pseudoalkaloids (transamidation) 0.172 Open-chain polyketides 0.095 Organic acids and derivatives 0.963 Carboxylic acids and derivatives 0.920 Amino acids, peptides, and analogues 0.632 Amino acids and derivatives 0.621 Amino acids and derivatives 0.621 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 586.432 996 16.599 731137731316472969 731118144424165726 13753 +1 C40H56O3 [M + H]+ C40H57O3+ Terpenoids 1.000 Carotenoids (C40) 0.995 Carotenoids (C40, β-β) 0.538 Lipids and lipid-like molecules 0.991 Prenol lipids 0.997 Tetraterpenoids 0.901 Carotenoids 0.874 Xanthophylls 0.883 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Carbonyl compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 585.428 996 16.600 731137741651238106 731118144487080290 13754 +1 C40H56O4 [M + H]+ C40H57O4+ Terpenoids 1.000 Carotenoids (C40) 0.996 Carotenoids (C40, β-β) 0.586 Lipids and lipid-like molecules 0.989 Prenol lipids 0.997 Tetraterpenoids 0.901 Carotenoids 0.873 Xanthophylls 0.881 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 601.425 996 16.600 731137695291595611 731118144545800550 13755 +1 C40H56O3 [M - H2O + H]+ C40H55O2+ Terpenoids 1.000 Carotenoids (C40) 0.994 Carotenoids (C40, β-β) 0.601 Lipids and lipid-like molecules 0.993 Prenol lipids 0.997 Tetraterpenoids 0.891 Carotenoids 0.864 Xanthophylls 0.876 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 567.420 996 16.600 731137772076719657 731118144642269546 13756 +1 C41H56O4 [M + H]+ C41H57O4+ Terpenoids 1.000 Carotenoids (C40) 0.995 Carotenoids (C40, β-β) 0.619 Lipids and lipid-like molecules 0.991 Prenol lipids 0.997 Tetraterpenoids 0.912 Carotenoids 0.886 Xanthophylls 0.892 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 613.424 996 16.601 731137708784671709 731118144709378414 13757 +1 C40H56O4 [M - H2O + H]+ C40H55O3+ Terpenoids 1.000 Carotenoids (C40) 0.996 Carotenoids (C40, β-β) 0.511 Lipids and lipid-like molecules 0.988 Prenol lipids 0.996 Tetraterpenoids 0.917 Carotenoids 0.870 Xanthophylls 0.877 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organooxygen compounds; Dialkyl ethers; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 583.415 996 16.601 731137703378213770 731118144847790450 13758 +1 C27H53N9O5 [M + H]+ C27H54N9O5+ Amino acids and Peptides 0.889 Oligopeptides 0.929 Cyclic peptides 0.409 Organic acids and derivatives 0.978 Carboxylic acids and derivatives 0.960 Amino acids, peptides, and analogues 0.807 Amino acids and derivatives 0.791 Alpha amino acids and derivatives 0.639 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Primary amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 584.422 996 16.601 731137753726639456 731118145011368314 13760 +1 C22H39NO [M + H]+ C22H40NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.983 Lipids and lipid-like molecules 0.953 Fatty Acyls 0.951 Fatty amides 0.953 N-acyl amines 0.946 N-acyl amines 0.946 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 334.311 996 16.602 731137755366612340 731118145070088574 13761 +1 C45H80N2O2 [M + H]+ C45H81N2O2+ Fatty acids 0.995 Fatty amides 0.974 N-acyl amines 0.643 Lipids and lipid-like molecules 0.914 Fatty Acyls 0.834 Fatty amides 0.885 N-acyl amines 0.845 N-acyl amines 0.845 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 681.630 996 16.602 731137707929033682 731118145162363270 13763 +1 C22H41NO [M + H]+ C22H42NO+ Fatty acids 1.000 Fatty amides 1.000 N-acyl amines 0.997 Lipids and lipid-like molecules 0.994 Fatty Acyls 0.994 Fatty amides 0.990 N-acyl amines 0.987 N-acyl amines 0.987 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 336.327 996 16.602 731137738463567045 731118145116225922 13762 +2 C24H47N5O2 [M + H]+ C24H48N5O2+ Alkaloids 0.905 Pseudoalkaloids (transamidation) 0.488 Purine alkaloids 0.340 Organoheterocyclic compounds 0.974 Diazines 0.665 Pyrimidines and pyrimidine derivatives 0.708 Aminopyrimidines and derivatives 0.538 Aminopyrimidines and derivatives 0.538 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Aminopyrimidines and derivatives; Diazines; Amines; Imidolactams; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 438.380 996 16.603 731137688379382554 731118145200112010 13764 +1 C40H54O3 [M + CH2O2 + H]+ C41H57O5+ Terpenoids 1.000 Carotenoids (C40) 0.995 Carotenoids (C40, β-β) 0.620 Lipids and lipid-like molecules 0.992 Prenol lipids 0.997 Tetraterpenoids 0.915 Carotenoids 0.890 Xanthophylls 0.896 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 629.420 996 16.603 731137819329749106 731118145246249358 13765 +1 C41H58O3 [M + H]+ C41H59O3+ Terpenoids 1.000 Carotenoids (C40) 0.995 Carotenoids (C40, β-β) 0.451 Lipids and lipid-like molecules 0.989 Prenol lipids 0.997 Tetraterpenoids 0.889 Carotenoids 0.858 Xanthophylls 0.865 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Dialkyl ethers; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Carbonyl compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 599.446 996 16.603 731137722730732658 731118145288192402 13766 +1 C32H59NO9 [M + H]+ C32H60NO9+ Amino acids and Peptides 0.523 Macrolides 0.967 Open-chain polyketides 0.192 Phenylpropanoids and polyketides 0.446 Macrolides and analogues 0.552 Macrolides and analogues 0.552 Organic compounds; Organoheterocyclic compounds; Ketones; Alcohols and polyols; Macrolides and analogues; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Polyols; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 602.429 996 16.603 731137790686846831 731118145325941142 13767 +1 C40H56O3 [M - H4O2 + H]+ C40H53O+ Terpenoids 0.998 Carotenoids (C40) 0.716 Carotenoids (C40, β-β) 0.302 Lipids and lipid-like molecules 0.988 Prenol lipids 0.964 Tetraterpenoids 0.411 Carotenoids 0.407 Xanthophylls 0.503 Organic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Xanthophylls; Triterpenoids; Secondary alcohols; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 549.409 996 16.603 731137973042603750 731118145367884186 13768 +1 C19H40FNO2 [M + Na]+ C19H40FNNaO2+ Fatty acids 0.736 Pseudoalkaloids (transamidation) 0.078 Tropane alkaloids 0.025 Organic oxygen compounds 0.999 Organooxygen compounds 0.984 Ethers 0.809 Dialkyl ethers 0.641 Dialkyl ethers 0.641 Organic compounds; Ethers; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Alkyl fluorides; Dialkyl ethers; Organofluorides; Amines; Alkyl halides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 356.293 996 16.604 731137693286718294 731118145414021534 13769 +1 C40H54O3 [M - H2O + H]+ C40H53O2+ Terpenoids 1.000 Carotenoids (C40) 0.995 Carotenoids (C40, β-β) 0.757 Lipids and lipid-like molecules 0.994 Prenol lipids 0.997 Tetraterpenoids 0.896 Carotenoids 0.871 Xanthophylls 0.890 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 565.405 996 16.604 731137720017017923 731118145460158882 13770 +1 C35H56N2O4 [M + H]+ C35H57N2O4+ Alkaloids 0.437 Pseudoalkaloids (transamidation) 0.459 Steroidal alkaloids 0.289 Lipids and lipid-like molecules 0.918 Steroids and steroid derivatives 0.805 Steroids and steroid derivatives 0.805 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 569.431 996 16.604 731137751130365246 731118145514684838 13771 +3 C27H51N9O4 [M + H]+ C27H52N9O4+ Alkaloids 0.408 Ornithine alkaloids 0.299 Polyamines 0.151 Organic acids and derivatives 0.929 Carboxylic acids and derivatives 0.795 Amino acids, peptides, and analogues 0.529 Amino acids and derivatives 0.522 Amino acids and derivatives 0.522 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Primary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 566.412 996 16.604 731137761112808874 731118145619542446 13773 +1 C39H61NO3 [M + K]+ C39H61KNO3+ Alkaloids 0.449 Pseudoalkaloids (transamidation) 0.582 Steroidal alkaloids 0.628 Lipids and lipid-like molecules 0.812 Prenol lipids 0.501 Prenol lipids 0.501 Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 630.427 996 16.604 731137794210062263 731118145565016490 13772 +1 C48H86N2O2 [M + H]+ C48H87N2O2+ Fatty acids 0.975 Fatty amides 0.838 N-acyl amines 0.204 Lipids and lipid-like molecules 0.907 Fatty Acyls 0.723 Fatty amides 0.783 N-acyl amines 0.734 N-acyl amines 0.734 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 723.677 996 16.606 731137736370609326 731118145682457010 13774 +1 C45H78N2O2 [M + H]+ C45H79N2O2+ Fatty acids 0.957 Fatty amides 0.839 N-acyl amines 0.541 Lipids and lipid-like molecules 0.908 Fatty Acyls 0.759 Fatty amides 0.827 N-acyl amines 0.791 N-acyl amines 0.791 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 679.614 996 16.608 731137738882997447 731118145720205750 13775 +1 C28H53N9O6 [M + H]+ C28H54N9O6+ Amino acids and Peptides 0.930 Oligopeptides 0.926 Cyclic peptides 0.483 Organic acids and derivatives 0.968 Carboxylic acids and derivatives 0.923 Amino acids, peptides, and analogues 0.796 Amino acids and derivatives 0.781 Alpha amino acids and derivatives 0.652 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Monoalkylamines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Carbonyl compounds; Amines; Primary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 612.418 997 16.609 731137915962320043 731118145787314618 13776 +1 C44H82N2O2 [M + H]+ C44H83N2O2+ Fatty acids 1.000 Fatty amides 0.997 N-acyl amines 0.799 Lipids and lipid-like molecules 0.980 Fatty Acyls 0.965 Fatty amides 0.979 N-acyl amines 0.954 N-acyl amines 0.954 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 671.646 997 16.610 731137761347689904 731118145829257662 13777 +1 C24H43NO2 [M + H]+ C24H44NO2+ Fatty acids 0.987 Fatty amides 0.929 N-acyl ethanolamines (endocannabinoids) 0.597 Lipids and lipid-like molecules 0.797 Fatty Acyls 0.762 Fatty amides 0.752 N-acyl amines 0.719 N-acyl amines 0.719 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 378.337 997 16.611 731137763247709636 731118145879589314 13778 +1 C23H39NO [M + H]+ C23H40NO+ Fatty acids 0.965 Fatty amides 0.918 N-acyl amines 0.896 Lipids and lipid-like molecules 0.621 Fatty Acyls 0.508 Fatty amides 0.440 N-acyl amines 0.526 N-acyl amines 0.526 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 346.311 997 16.611 731137918713783497 731118145967669706 13780 +1 C47H88N2O2 [M + H]+ C47H89N2O2+ Fatty acids 0.999 Fatty amides 0.980 N-acyl ethanolamines (endocannabinoids) 0.254 Lipids and lipid-like molecules 0.960 Fatty Acyls 0.934 Fatty amides 0.953 N-acyl amines 0.900 N-acyl amines 0.900 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 713.691 997 16.612 731137759871294874 731118146009612750 13781 +2 C45H88N2O2 [M + Na]+ C45H88N2NaO2+ Fatty acids 0.998 Fatty amides 0.973 N-acyl amines 0.286 Lipids and lipid-like molecules 0.968 Fatty Acyls 0.941 Fatty amides 0.952 N-acyl amines 0.904 N-acyl amines 0.904 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 711.677 997 16.613 731137790976253818 731118146047361490 13782 +1 C29H41NO3 [M + H]+ C29H42NO3+ Alkaloids 0.996 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 452.317 997 16.615 731137711959759874 731118146122858970 13784 +1 C28H46O3 [M + H]+ C28H47O3+ Terpenoids 1.000 Meroterpenoids 1.000 Prenyl quinone meroterpenoids 1.000 Lipids and lipid-like molecules 0.926 Prenol lipids 0.949 Quinone and hydroquinone lipids 0.996 Vitamin E compounds 0.997 Tocopherols 0.877 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Benzopyrans; Alkyl aryl ethers; Phenols; Tocopherols; Ethers; Prenol lipids; Organooxygen compounds; Quinone and hydroquinone lipids; Vitamin E compounds; Diterpenoids; Benzenoids; 1-benzopyrans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 431.353 997 16.617 731137718851001396 731118146164802014 13785 +1 C26H45N3O2 [M + H]+ C26H46N3O2+ Alkaloids 0.968 Tyrosine alkaloids 0.720 Isoquinoline alkaloids 0.877 Benzenoids 0.985 Phenol ethers 0.823 Anisoles 0.779 Anisoles 0.779 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Organonitrogen compounds; Organooxygen compounds; Dialkylamines; Trialkylamines; Phenol ethers; Benzenoids; Amines; Aralkylamines; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 432.359 997 16.617 731137720365145178 731118146202550754 13786 +1 C21H48N4 [M + Na]+ C21H48N4Na+ Fatty acids 0.756 Fatty acyls 0.815 Tricyclic guanidine alkaloids 0.237 Organic nitrogen compounds 0.999 Organonitrogen compounds 0.997 Amines 0.615 Amines 0.615 Organic compounds; Organonitrogen compounds; Amines; Hydrocarbon derivatives; Organopnictogen compounds; Organic nitrogen compounds; Chemical entities 379.377 997 16.624 731137720583248996 731118146244493798 13787 +1 C33H43NO3 [M + H]+ C33H44NO3+ Terpenoids 0.227 Lysine alkaloids 0.209 Piperidine alkaloids 0.629 Lipids and lipid-like molecules 0.664 Fatty Acyls 0.298 Fatty amides 0.363 N-acyl amines 0.524 N-acyl amines 0.524 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 502.332 997 16.625 731137744998292738 731118146282242538 13788 +1 C24H39NO [M + H]+ C24H40NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.999 Lipids and lipid-like molecules 0.962 Fatty Acyls 0.956 Fatty amides 0.951 N-acyl amines 0.952 N-acyl amines 0.952 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 358.311 998 16.634 731137716267310102 731118146328379886 13789 +1 C29H39NO [M + H]+ C29H40NO+ Alkaloids 0.419 Pseudoalkaloids (transamidation) 0.312 Steroidal alkaloids 0.197 Benzenoids 0.956 Benzene and substituted derivatives 0.905 Styrenes 0.574 Styrenes 0.574 Organic compounds; Lipids and lipid-like molecules; Styrenes; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 418.311 998 16.635 731137750119537946 731118146366128626 13790 +1 C21H37NO [M + H]+ C21H38NO+ Fatty acids 0.977 Fatty amides 0.950 N-acyl amines 0.940 Lipids and lipid-like molecules 0.724 Fatty Acyls 0.662 Fatty amides 0.607 N-acyl amines 0.695 N-acyl amines 0.695 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 320.295 998 16.636 731137717018090534 731118146424848886 13791 +1 C46H84N2O2 [M + H]+ C46H85N2O2+ Fatty acids 0.999 Fatty amides 0.883 N-acyl amines 0.174 Lipids and lipid-like molecules 0.976 Fatty Acyls 0.947 Fatty amides 0.963 N-acyl amines 0.920 N-acyl amines 0.920 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 697.661 998 16.636 731137717441715244 731118146462597626 13792 +1 C25H47NO [M + H]+ C25H48NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.682 Lipids and lipid-like molecules 0.935 Fatty Acyls 0.928 Fatty amides 0.938 N-acyl amines 0.867 N-acyl amines 0.867 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 378.374 998 16.639 731137756444548479 731118146517123582 13793 +1 C41H78N2O2 [M + Na]+ C41H78N2NaO2+ Alkaloids 0.739 Pseudoalkaloids (transamidation) 0.464 Steroidal alkaloids 0.592 Lipids and lipid-like molecules 0.612 Steroids and steroid derivatives 0.514 Steroids and steroid derivatives 0.514 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 653.599 999 16.643 731137760815013278 731118146601009670 13795 +1 C9H15NO6 [M + H]+ C9H16NO6+ Amino acids and Peptides 0.869 Small peptides 0.925 Aminoacids 0.933 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.983 Amino acids and derivatives 0.983 Alpha amino acids 0.764 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acids; Carbonyl compounds; Trialkylamines; Alpha amino acids; Amines; Tertiary amines; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 234.097 999 16.645 731137783527169731 731118146726838802 13798 +1 C25H43NO [M + H]+ C25H44NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.996 Lipids and lipid-like molecules 0.975 Fatty Acyls 0.967 Fatty amides 0.963 N-acyl amines 0.960 N-acyl amines 0.960 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 374.342 999 16.645 731137762228493759 731118146768781846 13799 +1 C24H41NO [M + H]+ C24H42NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.998 Lipids and lipid-like molecules 0.985 Fatty Acyls 0.984 Fatty amides 0.979 N-acyl amines 0.983 N-acyl amines 0.983 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 360.326 999 16.645 731137740283894987 731118146806530586 13800 +1 C40H56O4 [M + H]+ C40H57O4+ Terpenoids 1.000 Carotenoids (C40) 0.994 Carotenoids (C40, β-β) 0.679 Lipids and lipid-like molecules 0.990 Prenol lipids 0.995 Tetraterpenoids 0.869 Carotenoids 0.858 Xanthophylls 0.878 Organic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 601.422 999 16.646 731137750752877872 731118146848473630 13801 +1 C42H76N2O2 [M + H]+ C42H77N2O2+ Fatty acids 0.992 Fatty amides 0.908 N-acyl ethanolamines (endocannabinoids) 0.375 Lipids and lipid-like molecules 0.940 Fatty Acyls 0.876 Fatty amides 0.898 N-acyl amines 0.803 N-acyl amines 0.803 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 641.599 999 16.648 731137751059062075 731118146907193890 13802 +1 C45H84N2O2 [M + H]+ C45H85N2O2+ Fatty acids 1.000 Fatty amides 0.984 N-acyl ethanolamines (endocannabinoids) 0.460 Lipids and lipid-like molecules 0.974 Fatty Acyls 0.951 Fatty amides 0.954 N-acyl amines 0.918 N-acyl amines 0.918 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 685.661 999 16.648 731137751310720329 731118146961719846 13803 +1 C20H37NO [M + H]+ C20H38NO+ Fatty acids 1.000 Fatty amides 0.996 N-acyl amines 0.804 Lipids and lipid-like molecules 0.827 Fatty Acyls 0.840 Fatty amides 0.821 N-acyl amines 0.765 N-acyl amines 0.765 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 308.295 999 16.649 731137751478492504 731118147024634410 13804 +1 C40H74N2O2 [M + H]+ C40H75N2O2+ Fatty acids 1.000 Fatty amides 0.984 N-acyl ethanolamines (endocannabinoids) 0.728 Lipids and lipid-like molecules 0.974 Fatty Acyls 0.948 Fatty amides 0.952 N-acyl amines 0.920 N-acyl amines 0.920 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 615.583 999 16.649 731137763407093197 731118147133686322 13806 +1 C40H54O4 [M + H]+ C40H55O4+ Terpenoids 1.000 Carotenoids (C40) 0.995 Carotenoids (C40, β-β) 0.627 Lipids and lipid-like molecules 0.989 Prenol lipids 0.996 Tetraterpenoids 0.880 Carotenoids 0.861 Xanthophylls 0.872 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 599.410 999 16.649 731137778552725104 731118147087548974 13805 +1 C34H45NO3 [M + H]+ C34H46NO3+ Alkaloids 0.976 Lysine alkaloids 0.997 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.985 Benzodioxoles 0.985 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 516.348 999 16.650 731137794843402194 731118147175629366 13807 +1 C36H64N2O2 [M + H]+ C36H65N2O2+ Alkaloids 0.855 Lysine alkaloids 0.776 Piperidine alkaloids 0.901 Organoheterocyclic compounds 0.984 Piperidines 0.959 N-acylpiperidines 0.861 N-acylpiperidines 0.861 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 557.505 999 16.651 731137797129297924 731118147213378106 13808 +1 C31H54N2O2 [M + H]+ C31H55N2O2+ Alkaloids 0.944 Lysine alkaloids 0.832 Piperidine alkaloids 0.822 Organic acids and derivatives 0.973 Carboxylic acids and derivatives 0.964 Amino acids, peptides, and analogues 0.549 Amino acids and derivatives 0.544 Amino acids and derivatives 0.544 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 487.426 999 16.651 731137737167527090 731118147255321150 13809 +1 C24H43NO [M + H]+ C24H44NO+ Fatty acids 1.000 Fatty amides 1.000 N-acyl amines 0.997 Lipids and lipid-like molecules 0.996 Fatty Acyls 0.995 Fatty amides 0.993 N-acyl amines 0.990 N-acyl amines 0.990 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 362.342 999 16.652 731137764396948945 731118147301458498 13810 +1 C38H53N3O3 [M + H]+ C38H54N3O3+ Alkaloids 0.891 Pseudoalkaloids (transamidation) 0.532 Steroidal alkaloids 0.214 Organoheterocyclic compounds 0.930 Heteroaromatic compounds 0.699 Heteroaromatic compounds 0.699 Organic compounds; Organoheterocyclic compounds; Organonitrogen compounds; Organooxygen compounds; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 600.416 999 16.657 731137823930900740 731118147389538890 13812 +1 C32H43NO3 [M + H]+ C32H44NO3+ Alkaloids 0.992 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.998 Benzodioxoles 0.998 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 490.332 999 16.658 731137748689280270 731118147431481934 13813 +1 C37H59NO7 [M + Na]+ C37H59NNaO7+ Polyketides 0.496 Linear polyketides 0.740 Open-chain polyketides 0.754 Lipids and lipid-like molecules 0.622 Prenol lipids 0.591 Prenol lipids 0.591 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 652.421 1000 16.664 731137807862521865 731118147473424978 13814 +1 C27H54N8O7 [M + H]+ C27H55N8O7+ Amino acids and Peptides 0.968 Oligopeptides 0.988 Cyclic peptides 0.900 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.986 Peptides 0.848 Oligopeptides 0.674 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acids; Primary carboxylic acid amides; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Pyrrolidine carboxylic acids and derivatives; Pyrrolidinecarboxamides; Alpha amino acid amides; N-acylpyrrolidines; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Valine and derivatives; Proline and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Oligopeptides; Chemical entities 603.417 1000 16.665 731137783405534903 731118147515368022 13815 +1 C21H39NO [M + H]+ C21H40NO+ Fatty acids 1.000 Fatty amides 0.998 N-acyl amines 0.994 Lipids and lipid-like molecules 0.935 Fatty Acyls 0.940 Fatty amides 0.926 N-acyl amines 0.944 N-acyl amines 0.944 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 322.311 1000 16.665 731137831241572728 731118147595059802 13816 +1 C25H41NO [M + H]+ C25H42NO+ Fatty acids 0.994 Fatty amides 0.985 N-acyl amines 0.922 Lipids and lipid-like molecules 0.745 Fatty Acyls 0.640 Fatty amides 0.622 N-acyl amines 0.684 N-acyl amines 0.684 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 372.327 1000 16.668 731137785473326809 731118147641197150 13818 +1 C29H43NO3 [M + H]+ C29H44NO3+ Alkaloids 0.988 Lysine alkaloids 0.998 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 454.332 1000 16.672 731137788350619433 731118147683140194 13819 +1 C24H39NO [M + H]+ C24H40NO+ Fatty acids 0.999 Fatty amides 0.996 N-acyl amines 0.994 Lipids and lipid-like molecules 0.847 Fatty Acyls 0.813 Fatty amides 0.830 N-acyl amines 0.860 N-acyl amines 0.860 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 358.311 1001 16.678 731137741349248211 731118147729277542 13820 +1 C35H56O7 [M + H]+ C35H57O7+ Terpenoids 0.522 Triterpenoids 0.137 Linear diarylheptanoids 0.111 Phenylpropanoids and polyketides 0.981 Cinnamic acids and derivatives 0.990 Hydroxycinnamic acids and derivatives 0.986 Coumaric acids and derivatives 0.960 Coumaric acids and derivatives 0.960 Organic compounds; Lipids and lipid-like molecules; Styrenes; Coumaric acids and derivatives; Alkyl aryl ethers; Phenols; Anisoles; Methoxyphenols; Ethers; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Cinnamic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Hydroxycinnamic acids and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Cinnamic acid esters; Enoate esters; Alpha,beta-unsaturated carboxylic esters; Fatty Acyls; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Phenoxy compounds; Chemical entities 589.411 1001 16.678 731137742167137510 731118147775414890 13821 +1 C36H72N2O2 [M + H]+ C36H73N2O2+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.920 Lipids and lipid-like molecules 0.995 Fatty Acyls 0.994 Fatty amides 0.995 N-acyl amines 0.973 N-acyl amines 0.973 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 565.568 1001 16.680 731137742301355249 731118147821552238 13822 +1 C38H79N3O2 [M + H]+ C38H80N3O2+ Fatty acids 0.999 Fatty amides 0.998 N-acyl amines 0.941 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.558 Amino acids and derivatives 0.556 Amino acids and derivatives 0.556 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 610.625 1001 16.681 731137742578179315 731118147863495282 13823 +2 C44H56N6O4 [M + H]+ C44H57N6O4+ Alkaloids 0.913 Ornithine alkaloids 0.270 Tropane alkaloids 0.245 Benzenoids 0.865 Benzene and substituted derivatives 0.819 Benzene and substituted derivatives 0.819 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 733.443 1001 16.682 731137744067157246 731118147909632630 13824 +1 C29H55NO2 [M + H]+ C29H56NO2+ Fatty acids 0.820 Pseudoalkaloids (transamidation) 0.230 Steroidal alkaloids 0.262 Lipids and lipid-like molecules 0.847 Fatty Acyls 0.563 Fatty amides 0.635 N-acyl amines 0.688 N-acyl amines 0.688 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 450.431 1001 16.682 731137744323009792 731118147947381370 13825 +1 C40H56O8 [M + Na]+ C40H56NaO8+ Polyketides 0.698 Macrolides 0.214 Open-chain polyketides 0.121 Benzenoids 0.685 Benzenoids 0.685 Organic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 687.387 1001 16.683 731137750543162661 731118148031267458 13827 +1 C42H63NO8 [M + H]+ C42H64NO8+ Polyketides 0.851 Linear polyketides 0.754 Open-chain polyketides 0.855 Lipids and lipid-like molecules 0.536 Prenol lipids 0.580 Prenol lipids 0.580 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 710.463 1001 16.683 731137765357444571 731118148106764934 13828 +1 C40H59NO8 [M + H]+ C40H60NO8+ Polyketides 0.781 Linear polyketides 0.789 Open-chain polyketides 0.785 Lipids and lipid-like molecules 0.620 Prenol lipids 0.549 Prenol lipids 0.549 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Dialkyl ethers; Secondary alcohols; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 682.432 1001 16.683 731137830973137247 731118147989324414 13826 +1 C20H26O2 [M + H]+ C20H27O2+ Terpenoids 0.995 Apocarotenoids 0.320 Apocarotenoids (β-) 0.525 Lipids and lipid-like molecules 0.929 Prenol lipids 0.904 Diterpenoids 0.508 Diterpenoids 0.508 Organic compounds; Lipids and lipid-like molecules; Ketones; Prenol lipids; Organooxygen compounds; Diterpenoids; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 299.201 1001 16.686 731137780817649282 731118148152902282 13830 +1 C20H20O5 [M + H]+ C20H21O5+ Shikimates and Phenylpropanoids 0.999 Lignans 0.996 Furofuranoid lignans 0.743 Lignans, neolignans and related compounds 0.936 Furanoid lignans 0.926 Tetrahydrofuran lignans 0.520 Tetrahydrofuran lignans 0.520 Organic compounds; Organoheterocyclic compounds; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Acetals; Furofurans; Furofuran lignans; Benzenoids; Furanoid lignans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 341.139 1001 16.688 731137785968254707 731118148194845326 13831 +1 C29H41NO [M + H]+ C29H42NO+ Terpenoids 0.249 Lysine alkaloids 0.152 Piperidine alkaloids 0.281 Organoheterocyclic compounds 0.635 Piperidines 0.790 N-acylpiperidines 0.866 N-acylpiperidines 0.866 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 420.327 1001 16.689 731137828964065594 731118148287120022 13833 +1 C36H44O11 [M + H]+ C36H45O11+ Terpenoids 0.702 Triterpenoids 0.847 Limonoids 0.862 Lipids and lipid-like molecules 0.794 Prenol lipids 0.566 Triterpenoids 0.556 Limonoids 0.734 Limonoids 0.734 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Naphthalenes; Lactones; Furans; Pyrans; Ketones; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Dialkyl ethers; Carboxylic acid esters; Delta valerolactones; Triterpenoids; Naphthopyrans; Carbonyl compounds; Oxanes; Limonoids; Benzenoids; Methyl esters; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 653.297 1001 16.690 731137811498983456 731118148333257370 13834 +1 C20H18O4 [M + H]+ C20H19O4+ Shikimates and Phenylpropanoids 0.995 Lignans 0.988 Furofuranoid lignans 0.774 Lignans, neolignans and related compounds 0.866 Furanoid lignans 0.877 Furanoid lignans 0.877 Organic compounds; Organoheterocyclic compounds; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Benzenoids; Furanoid lignans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 323.128 1001 16.690 731137790313553753 731118148375200414 13835 +1 C36H44O11 [M + Na]+ C36H44NaO11+ Terpenoids 0.457 Triterpenoids 0.710 Limonoids 0.465 Lipids and lipid-like molecules 0.703 Prenol lipids 0.408 Triterpenoids 0.463 Limonoids 0.563 Limonoids 0.563 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Pyrans; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Limonoids; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 675.280 1001 16.692 731137840099942826 731118148454892198 13837 +2 C45H88N2O2 [M + Na]+ C45H88N2NaO2+ Fatty acids 1.000 Fatty amides 0.987 N-acyl amines 0.453 Lipids and lipid-like molecules 0.988 Fatty Acyls 0.976 Fatty amides 0.979 N-acyl amines 0.951 N-acyl amines 0.951 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 711.677 1002 16.692 731137767966301697 731118148492640938 13838 +1 C34H47NO9 [M + K]+ C34H47KNO9+ Polyketides 0.467 Tyrosine alkaloids 0.590 Isoquinoline alkaloids 0.252 Benzenoids 0.757 Naphthalenes 0.548 Naphthalenes 0.548 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Naphthalenes; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 652.290 1002 16.693 731137791542484872 731118148534583982 13839 +1 C33H45NO3 [M + H]+ C33H46NO3+ Alkaloids 0.605 Lysine alkaloids 0.201 Piperidine alkaloids 0.439 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.944 Alkyl aryl ethers 0.685 Alkyl aryl ethers 0.685 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 504.348 1002 16.699 731137809426997269 731118148572332722 13840 +1 C26H47NO [M + H]+ C26H48NO+ Fatty acids 1.000 Fatty amides 0.997 N-acyl amines 0.931 Lipids and lipid-like molecules 0.942 Fatty Acyls 0.921 Fatty amides 0.919 N-acyl amines 0.913 N-acyl amines 0.913 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 390.374 1002 16.700 731137766301162989 731118148614275766 13841 +1 C50H82N2O4 [M + H]+ C50H83N2O4+ Fatty acids 0.980 Spingolipids 0.697 N-acyl amines 0.092 Lipids and lipid-like molecules 0.927 Fatty Acyls 0.874 Fatty amides 0.882 N-acyl amines 0.824 N-acyl amines 0.824 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 775.635 1002 16.704 731137920995484914 731118148689773246 13843 +2 C21H39NOS [M + H]+ C21H40NOS+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.919 Lipids and lipid-like molecules 0.933 Fatty Acyls 0.933 Fatty amides 0.864 N-acyl amines 0.721 N-acyl amines 0.721 Organic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Sulfenyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 354.283 1002 16.706 731137759506390403 731118148731716290 13844 +1 C30H45NO3 [M + H]+ C30H46NO3+ Fatty acids 0.654 Fatty amides 0.826 N-acyl amines 0.264 Lipids and lipid-like molecules 0.948 Fatty Acyls 0.959 Fatty amides 0.965 N-acyl amines 0.948 N-acyl amines 0.948 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 468.347 1002 16.706 731137773561503301 731118148769465030 13845 +1 C28H47NO2 [M + H]+ C28H48NO2+ Fatty acids 0.999 Fatty amides 0.963 N-acyl amines 0.897 Benzenoids 0.993 Benzene and substituted derivatives 0.996 Benzoic acids and derivatives 0.968 Acylaminobenzoic acid and derivatives 0.856 Acylaminobenzoic acid and derivatives 0.856 Organic compounds; Lipids and lipid-like molecules; Benzoic acids and derivatives; Fatty acids and conjugates; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Anilides; Benzoyl derivatives; Organooxygen compounds; Fatty amides; Branched fatty acids; Unsaturated fatty acids; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; Carboxylic acids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Benzoic acids; N-arylamides; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Acylaminobenzoic acid and derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 430.368 1002 16.707 731137773855104592 731118148811408074 13846 +1 C24H47N5O2 [M + H]+ C24H48N5O2+ Alkaloids 0.765 Pseudoalkaloids (transamidation) 0.323 Purine alkaloids 0.183 Organoheterocyclic compounds 0.990 Diazines 0.872 Pyrimidines and pyrimidine derivatives 0.884 Aminopyrimidines and derivatives 0.855 Aminopyrimidines and derivatives 0.855 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Alcohols and polyols; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Aminopyrimidines and derivatives; Diazines; Amines; Imidolactams; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 438.379 1003 16.709 731137774475861588 731118148849156814 13847 +1 C22H39NO [M + Na]+ C22H39NNaO+ Fatty acids 1.000 Fatty amides 0.995 N-acyl amines 0.608 Lipids and lipid-like molecules 0.914 Fatty Acyls 0.936 Fatty amides 0.929 N-acyl amines 0.832 N-acyl amines 0.832 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 356.293 1003 16.712 731137765483273702 731118149092426458 13850 +1 C9H15NO6 [M + H]+ C9H16NO6+ Amino acids and Peptides 0.829 Small peptides 0.868 Aminoacids 0.862 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.969 Amino acids and derivatives 0.969 Alpha amino acids 0.707 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acids; Carbonyl compounds; Alpha amino acids; Amines; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 234.097 1003 16.713 731137768796773893 731118149151146718 13851 +1 C20H41NO [M + H]+ C20H42NO+ Fatty acids 1.000 Fatty amides 0.999 Primary amides 0.930 Lipids and lipid-like molecules 0.967 Fatty Acyls 0.975 Fatty amides 0.975 N-acyl amines 0.953 N-acyl amines 0.953 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 312.327 1003 16.713 731137766464740852 731118149243421414 13853 +1 C28H43NO3 [M + H]+ C28H44NO3+ Fatty acids 0.524 Fatty amides 0.799 N-acyl amines 0.458 Lipids and lipid-like molecules 0.739 Fatty Acyls 0.748 Fatty amides 0.817 N-acyl amines 0.839 N-acyl amines 0.839 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 442.332 1003 16.714 731137774563941976 731118149289558762 13854 +1 C30H50N2O3 [M + H]+ C30H51N2O3+ Fatty acids 0.169 Fatty amides 0.123 N-acyl amines 0.029 Organic acids and derivatives 0.944 Carboxylic acids and derivatives 0.935 Amino acids, peptides, and analogues 0.619 Amino acids and derivatives 0.617 Amino acids and derivatives 0.617 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 487.390 1003 16.718 731137771640512030 731118149482496762 13858 +1 C22H39NO [M + H]+ C22H40NO+ Fatty acids 1.000 Fatty amides 1.000 N-acyl amines 0.996 Lipids and lipid-like molecules 0.982 Fatty Acyls 0.982 Fatty amides 0.979 N-acyl amines 0.980 N-acyl amines 0.980 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 334.311 1004 16.725 731137780259806845 731118149641880322 13862 +1 C30H43NO3 [M + H]+ C30H44NO3+ Fatty acids 0.561 Fatty amides 0.603 Piperidine alkaloids 0.344 Lipids and lipid-like molecules 0.881 Fatty Acyls 0.884 Fatty amides 0.913 N-acyl amines 0.893 N-acyl amines 0.893 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 466.332 1004 16.725 731137785523658463 731118149683823366 13863 +1 C32H54N2O3 [M + H]+ C32H55N2O3+ Fatty acids 0.662 Fatty amides 0.070 Open-chain polyketides 0.037 Benzenoids 0.510 Benzene and substituted derivatives 0.673 Benzene and substituted derivatives 0.673 Organic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 515.421 1004 16.729 731137791047556990 731118149721572106 13864 +1 C45H78N2O2 [M + H]+ C45H79N2O2+ Fatty acids 0.997 Fatty amides 0.953 N-acyl ethanolamines (endocannabinoids) 0.238 Lipids and lipid-like molecules 0.969 Fatty Acyls 0.917 Fatty amides 0.935 N-acyl amines 0.899 N-acyl amines 0.899 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 679.614 1004 16.730 731137773255319103 731118149759320846 13865 +1 C41H61NO7 [M + H]+ C41H62NO7+ Amino acids and Peptides 0.290 Macrolides 0.277 Open-chain polyketides 0.115 Lipids and lipid-like molecules 0.737 Fatty Acyls 0.533 Fatty Acyls 0.533 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 680.453 1004 16.732 731137789592133438 731118149801263890 13866 +1 C36H54N2O4 [M + H]+ C36H55N2O4+ Fatty acids 0.277 Linear polyketides 0.500 Open-chain polyketides 0.315 Lipids and lipid-like molecules 0.677 Fatty Acyls 0.540 Fatty amides 0.683 N-acyl amines 0.682 N-acyl amines 0.682 Organic compounds; Lipids and lipid-like molecules; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 579.417 1004 16.732 731137819031953506 731118149839012630 13867 +1 C37H59NO7 [M + Na]+ C37H59NNaO7+ Polyketides 0.276 Macrolides 0.562 Open-chain polyketides 0.421 Lipids and lipid-like molecules 0.574 Prenol lipids 0.513 Prenol lipids 0.513 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 652.422 1004 16.734 731137787021025041 731118149880955674 13868 +1 C21H41NO [M + H]+ C21H42NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.833 Lipids and lipid-like molecules 0.954 Fatty Acyls 0.950 Fatty amides 0.959 N-acyl amines 0.915 N-acyl amines 0.915 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 324.327 1004 16.735 731137819241668718 731118149918704414 13869 +1 C49H82N2O4 [M + H]+ C49H83N2O4+ Fatty acids 0.899 Pseudoalkaloids (transamidation) 0.263 Steroidal alkaloids 0.319 Organic acids and derivatives 0.869 Carboxylic acids and derivatives 0.932 Amino acids, peptides, and analogues 0.586 Amino acids and derivatives 0.573 Amino acids and derivatives 0.573 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 763.636 1004 16.735 731137789852180295 731118150002590498 13870 +1 C44H83NO9 [M + H]+ C44H84NO9+ Fatty acids 1.000 Spingolipids 1.000 Neutral glycosphingolipids 1.000 Lipids and lipid-like molecules 0.996 Sphingolipids 0.978 Glycosphingolipids 0.985 Neutral glycosphingolipids 0.885 Glycosyl-N-acylsphingosines 0.867 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Sphingolipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Neutral glycosphingolipids; Simple glycosylceramides; Hexoses; Monosaccharides; Acetals; Secondary alcohols; Secondary carboxylic acid amides; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Polyols; Glycosphingolipids; Fatty acyl glycosides of mono- and disaccharides; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Glycosyl-N-acylsphingosines; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 770.615 1004 16.737 731137792385540005 731118150048727846 13872 +1 C23H39NO [M + H]+ C23H40NO+ Fatty acids 0.970 Fatty amides 0.896 N-acyl amines 0.934 Lipids and lipid-like molecules 0.608 Fatty Acyls 0.507 Fatty amides 0.449 N-acyl amines 0.522 N-acyl amines 0.522 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 346.311 1004 16.739 731137788606471988 731118150099059498 13873 +1 C43H76N2O2 [M + H]+ C43H77N2O2+ Fatty acids 0.991 Fatty amides 0.860 N-acyl ethanolamines (endocannabinoids) 0.126 Lipids and lipid-like molecules 0.952 Fatty Acyls 0.891 Fatty amides 0.923 N-acyl amines 0.851 N-acyl amines 0.851 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 653.599 1004 16.741 731137788887490362 731118150174556974 13874 +1 C30H46O [M + H]+ C30H47O+ Terpenoids 0.999 Triterpenoids 0.985 Lupane triterpenoids 0.348 Lipids and lipid-like molecules 0.990 Prenol lipids 0.925 Triterpenoids 0.794 Triterpenoids 0.794 Organic compounds; Lipids and lipid-like molecules; Ketones; Steroids and steroid derivatives; Prenol lipids; Organooxygen compounds; Triterpenoids; Carbonyl compounds; Cyclic ketones; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 423.363 1005 16.743 731137839869256092 731118150250054450 13876 +1 C30H48O2 [M + H]+ C30H49O2+ Terpenoids 0.999 Triterpenoids 0.976 Lupane triterpenoids 0.254 Lipids and lipid-like molecules 0.987 Prenol lipids 0.887 Triterpenoids 0.789 Triterpenoids 0.789 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Steroids and steroid derivatives; Prenol lipids; Organooxygen compounds; Triterpenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 441.373 1005 16.746 731137827085017362 731118150296191798 13878 +1 C24H41NO [M + H]+ C24H42NO+ Fatty acids 0.999 Fatty amides 0.997 N-acyl amines 0.967 Lipids and lipid-like molecules 0.910 Fatty Acyls 0.882 Fatty amides 0.892 N-acyl amines 0.895 N-acyl amines 0.895 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 360.326 1005 16.749 731137782503759532 731118150380077886 13880 +1 C27H43NO3 [M + H]+ C27H44NO3+ Alkaloids 0.875 Lysine alkaloids 0.390 Piperidine alkaloids 0.817 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.796 Alkyl aryl ethers 0.793 Alkyl aryl ethers 0.793 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Piperidines; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 430.332 1005 16.749 731137819979866261 731118150338134842 13879 +1 C37H56N2O5 [M + H]+ C37H57N2O5+ Amino acids and Peptides 0.716 Oligopeptides 0.597 Open-chain polyketides 0.285 Lipids and lipid-like molecules 0.630 Fatty Acyls 0.468 Fatty amides 0.493 N-acyl amines 0.537 N-acyl amines 0.537 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; Secondary alcohols; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 609.427 1005 16.750 731137789986398030 731118150417826626 13881 +1 C23H41NOS [M + H]+ C23H42NOS+ Fatty acids 1.000 Fatty amides 0.995 N-acyl amines 0.511 Lipids and lipid-like molecules 0.951 Fatty Acyls 0.941 Fatty amides 0.876 N-acyl amines 0.706 N-acyl amines 0.706 Organic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Thioethers; Secondary carboxylic acid amides; Carbonyl compounds; Sulfenyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 380.299 1005 16.750 731137794977619934 731118150472352582 13882 +1 C21H37NO [M + H]+ C21H38NO+ Fatty acids 0.999 Fatty amides 0.996 N-acyl amines 0.992 Lipids and lipid-like molecules 0.946 Fatty Acyls 0.939 Fatty amides 0.929 N-acyl amines 0.940 N-acyl amines 0.940 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 320.295 1005 16.753 731137832139153796 731118150606570318 13884 +1 C42H74N2O2 [M + H]+ C42H75N2O2+ Fatty acids 0.902 Fatty amides 0.657 Open-chain polyketides 0.108 Lipids and lipid-like molecules 0.913 Fatty Acyls 0.823 Fatty amides 0.877 N-acyl amines 0.784 N-acyl amines 0.784 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 639.583 1005 16.756 731137792939188148 731118150648513362 13886 +1 C38H79N3O2 [M + H]+ C38H80N3O2+ Fatty acids 0.999 Fatty amides 0.997 N-acyl amines 0.937 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.643 Amino acids and derivatives 0.641 Amino acids and derivatives 0.641 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 610.625 1006 16.759 731137811805167659 731118150690456406 13887 +1 C40H56O8 [M + Na]+ C40H56NaO8+ Polyketides 0.569 Lignans 0.280 Neolignans 0.098 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Ethers 0.742 Alkyl aryl ethers 0.522 Alkyl aryl ethers 0.522 Organic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 687.387 1006 16.763 731137796546289657 731118150765953886 13889 +1 C22H37NO [M + H]+ C22H38NO+ Fatty acids 0.983 Fatty amides 0.955 N-acyl amines 0.901 Lipids and lipid-like molecules 0.783 Fatty Acyls 0.763 Fatty amides 0.827 N-acyl amines 0.823 N-acyl amines 0.823 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 332.295 1006 16.763 731137841064632781 731118150728205146 13888 +1 C42H63NO8 [M + H]+ C42H64NO8+ Polyketides 0.797 Linear polyketides 0.623 Open-chain polyketides 0.858 Benzenoids 0.762 Phenol ethers 0.508 Phenol ethers 0.508 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 710.463 1006 16.763 731137848253669929 731118150803702626 13890 +1 C41H76O5 [M + H3N + H]+ C41H80NO5+ Fatty acids 1.000 Glycerolipids 1.000 Diacylglycerols 0.999 Lipids and lipid-like molecules 0.994 Glycerolipids 0.996 Diradylglycerols 0.966 Diacylglycerols 0.976 1,2-diacylglycerols 0.983 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Glycerolipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Diacylglycerols; Carboxylic acid esters; 1,2-diacylglycerols; Carbonyl compounds; Diradylglycerols; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 666.602 1006 16.763 731137795346718699 731118150845645670 13891 +1 C42H61NO8 [M + H]+ C42H62NO8+ Polyketides 0.450 Macrolides 0.844 Open-chain polyketides 0.469 Lipids and lipid-like molecules 0.668 Lipids and lipid-like molecules 0.668 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 708.448 1006 16.764 731137815626178607 731118150883394410 13892 +1 C40H59NO8 [M + H]+ C40H60NO8+ Polyketides 0.741 Macrolides 0.642 Open-chain polyketides 0.761 Benzenoids 0.849 Phenol ethers 0.674 Anisoles 0.638 Anisoles 0.638 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Anisoles; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 682.432 1006 16.765 731137816540536903 731118150925337454 13893 +5 C39H56N8O6 [M + H]+ C39H57N8O6+ Amino acids and Peptides 0.661 Oligopeptides 0.878 Cyclic peptides 0.133 Organic acids and derivatives 0.987 Carboxylic acids and derivatives 0.954 Amino acids, peptides, and analogues 0.867 Amino acids and derivatives 0.856 Alpha amino acids and derivatives 0.704 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 733.443 1006 16.766 731137820768395450 731118150967280498 13894 +1 C36H53N3O [M + Na]+ C36H53N3NaO+ Alkaloids 0.977 Pseudoalkaloids (transamidation) 0.727 Steroidal alkaloids 0.743 Lipids and lipid-like molecules 0.841 Steroids and steroid derivatives 0.525 Steroidal alkaloids 0.527 Conanine-type alkaloids 0.508 Conanine-type alkaloids 0.508 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Azasteroids and derivatives; Amines; Tertiary amines; Steroidal alkaloids; Conanine-type alkaloids; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 566.411 1006 16.766 731137930986317141 731118151009223542 13895 +1 C21H39NO [M + H]+ C21H40NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.992 Lipids and lipid-like molecules 0.964 Fatty Acyls 0.964 Fatty amides 0.955 N-acyl amines 0.952 N-acyl amines 0.952 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 322.311 1006 16.768 731137812065214509 731118151051166586 13896 +1 C27H49NO [M + H]+ C27H50NO+ Fatty acids 1.000 Fatty amides 1.000 N-acyl amines 0.910 Lipids and lipid-like molecules 0.973 Fatty Acyls 0.970 Fatty amides 0.967 N-acyl amines 0.957 N-acyl amines 0.957 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 404.389 1006 16.769 731137824312582415 731118151097303934 13897 +1 C34H43N3O9 [M + H]+ C34H44N3O9+ Alkaloids 0.792 Tryptophan alkaloids 0.858 Aspidosperma type 0.259 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.992 Amino acids, peptides, and analogues 0.895 Amino acids and derivatives 0.896 Amino acids and derivatives 0.896 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrroles; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Tertiary alcohols; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Methyl esters; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 638.305 1006 16.769 731137820751618221 731118151135052674 13898 +1 C36H44O10 [M + Na]+ C36H44NaO10+ Polyketides 0.791 Aromatic polyketides 0.273 Depsides and depsidones 0.369 Benzenoids 0.679 Benzenoids 0.679 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Methyl esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 659.285 1006 16.771 731137820621594787 731118151197967238 13899 +1 C44H76N2O2 [M + H]+ C44H77N2O2+ Fatty acids 0.937 Fatty amides 0.866 N-acyl amines 0.468 Lipids and lipid-like molecules 0.864 Fatty Acyls 0.691 Fatty amides 0.776 N-acyl amines 0.705 N-acyl amines 0.705 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 665.598 1006 16.772 731137931393164645 731118151235715978 13900 +1 C36H44O10 [M + H]+ C36H45O10+ Polyketides 0.887 Aromatic polyketides 0.441 Depsides and depsidones 0.387 Benzenoids 0.911 Benzenoids 0.911 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Dialkyl ethers; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Methyl esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 637.302 1006 16.773 731137822379008232 731118151298630542 13901 +1 C42H78N2O2 [M + H]+ C42H79N2O2+ Fatty acids 0.999 Fatty amides 0.930 N-acyl amines 0.230 Lipids and lipid-like molecules 0.981 Fatty Acyls 0.958 Fatty amides 0.964 N-acyl amines 0.917 N-acyl amines 0.917 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 643.614 1006 16.774 731137816855109714 731118151344767890 13902 +1 C17H40N4 [M + Na]+ C17H40N4Na+ Alkaloids 0.521 Fatty acyls 0.505 Hydrocarbons 0.117 Organic nitrogen compounds 1.000 Organonitrogen compounds 0.999 Organonitrogen compounds 0.999 Organic compounds; Organonitrogen compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic nitrogen compounds; Chemical entities 323.314 1007 16.777 731137792339402657 731118151441236890 13904 +1 C22H43NO [M + H]+ C22H44NO+ Fatty acids 1.000 Fatty amides 1.000 Primary amides 0.976 Lipids and lipid-like molecules 0.963 Fatty Acyls 0.966 Fatty amides 0.964 N-acyl amines 0.822 N-acyl amines 0.822 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 338.342 1007 16.777 731137827307315489 731118151395099542 13903 +1 C36H72N2O2 [M + H]+ C36H73N2O2+ Fatty acids 0.999 Fatty amides 0.998 N-acyl amines 0.892 Lipids and lipid-like molecules 0.994 Fatty Acyls 0.993 Fatty amides 0.993 N-acyl amines 0.972 N-acyl amines 0.972 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 565.567 1007 16.787 731137820948750542 731118151613203366 13907 +1 C29H43NO3 [M + H]+ C29H44NO3+ Alkaloids 0.993 Lysine alkaloids 0.998 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 454.332 1007 16.788 731137843375694302 731118151663535018 13908 +1 C15H26O [M - H2O + H]+ C15H25+ Terpenoids 0.988 Sesquiterpenoids 0.943 Farnesane sesquiterpenoids 0.172 Lipids and lipid-like molecules 0.806 Prenol lipids 0.789 Sesquiterpenoids 0.664 Sesquiterpenoids 0.664 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 205.195 1007 16.788 731137843434414569 731118151705478062 13909 +1 C29H41NO [M + H]+ C29H42NO+ Alkaloids 0.228 Lysine alkaloids 0.185 Piperidine alkaloids 0.237 Phenylpropanoids and polyketides 0.578 Cinnamic acids and derivatives 0.713 Cinnamic acids and derivatives 0.713 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Piperidines; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 420.326 1007 16.790 731137823771517179 731118151789364150 13911 +1 C23H43NO [M + H]+ C23H44NO+ Fatty acids 1.000 Fatty amides 1.000 N-acyl amines 0.967 Lipids and lipid-like molecules 0.995 Fatty Acyls 0.994 Fatty amides 0.993 N-acyl amines 0.971 N-acyl amines 0.971 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 350.342 1007 16.790 731137822689386739 731118151831307194 13912 +1 C39H55NO8 [M + H]+ C39H56NO8+ Polyketides 0.497 Macrolides 0.655 Open-chain polyketides 0.397 Benzenoids 0.697 Benzenoids 0.697 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzenoids; Vinylogous acids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 666.402 1008 16.796 731137815785562170 731118151873250238 13913 +1 C38H56N2O4 [M + H]+ C38H57N2O4+ Amino acids and Peptides 0.508 Linear polyketides 0.219 Open-chain polyketides 0.119 Benzenoids 0.739 Phenols 0.535 1-hydroxy-2-unsubstituted benzenoids 0.556 1-hydroxy-2-unsubstituted benzenoids 0.556 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 605.432 1008 16.798 731137828418806063 731118151915193282 13914 +1 C25H41NO [M + H]+ C25H42NO+ Fatty acids 0.999 Fatty amides 0.999 N-acyl amines 0.996 Lipids and lipid-like molecules 0.775 Fatty Acyls 0.731 Fatty amides 0.746 N-acyl amines 0.713 N-acyl amines 0.713 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 372.326 1008 16.802 731137831606477180 731118151952942022 13915 +1 C20H37NO [M + H]+ C20H38NO+ Fatty acids 0.996 Fatty amides 0.962 Primary amides 0.503 Lipids and lipid-like molecules 0.569 Fatty Acyls 0.550 Fatty amides 0.519 Fatty amides 0.519 Organic compounds; Lipids and lipid-like molecules; Lactams; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 308.295 1008 16.802 731137822894907638 731118151994885066 13916 +1 C28H43NO3 [M + H]+ C28H44NO3+ Fatty acids 0.599 Fatty amides 0.903 N-acyl amines 0.571 Lipids and lipid-like molecules 0.691 Fatty Acyls 0.738 Fatty amides 0.798 N-acyl amines 0.803 N-acyl amines 0.803 Organic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 442.332 1008 16.804 731137829073117506 731118152036828110 13917 +1 C34H45NO3 [M + H]+ C34H46NO3+ Alkaloids 0.992 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.997 Benzodioxoles 0.997 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 516.348 1008 16.805 731137925072348453 731118152074576850 13918 +1 C40H54O3 [M + H]+ C40H55O3+ Terpenoids 1.000 Carotenoids (C40) 0.994 Carotenoids (C40, β-β) 0.566 Lipids and lipid-like molecules 0.989 Prenol lipids 0.996 Tetraterpenoids 0.887 Carotenoids 0.853 Xanthophylls 0.865 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 583.415 1009 16.809 731137847100236318 731118153081209814 13919 +1 C24H47N5O2 [M + H]+ C24H48N5O2+ Alkaloids 0.703 Pseudoalkaloids (transamidation) 0.185 Purine alkaloids 0.126 Organoheterocyclic compounds 0.882 Diazines 0.720 Pyrimidines and pyrimidine derivatives 0.792 Aminopyrimidines and derivatives 0.719 Aminopyrimidines and derivatives 0.719 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Aminopyrimidines and derivatives; Diazines; Amines; Imidolactams; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 438.379 1009 16.810 731137827265372444 731118153118958554 13920 +1 C27H53N9O5 [M + H]+ C27H54N9O5+ Amino acids and Peptides 0.850 Oligopeptides 0.860 Cyclic peptides 0.382 Organic acids and derivatives 0.953 Carboxylic acids and derivatives 0.907 Amino acids, peptides, and analogues 0.613 Amino acids and derivatives 0.598 Amino acids and derivatives 0.598 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 584.422 1009 16.810 731137868499575558 731118153177678814 13921 +1 C33H43NO3 [M + H]+ C33H44NO3+ Alkaloids 0.226 Linear polyketides 0.083 Piperidine alkaloids 0.231 Benzenoids 0.974 Benzene and substituted derivatives 0.554 Styrenes 0.537 Styrenes 0.537 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Styrenes; Alkyl aryl ethers; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 502.332 1009 16.813 731137836597698952 731118153240593378 13922 +1 C38H79N3O2 [M + H]+ C38H80N3O2+ Fatty acids 0.999 Fatty amides 0.994 N-acyl amines 0.910 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.833 Amino acids and derivatives 0.831 Amino acids and derivatives 0.831 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 610.625 1009 16.814 731137836853551507 731118153295119334 13923 +1 C23H39NO [M + H]+ C23H40NO+ Fatty acids 0.999 Fatty amides 0.995 N-acyl amines 0.996 Lipids and lipid-like molecules 0.944 Fatty Acyls 0.925 Fatty amides 0.919 N-acyl amines 0.924 N-acyl amines 0.924 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 346.311 1009 16.819 731137841064632778 731118153362228202 13924 +1 C33H45NO3 [M + H]+ C33H46NO3+ Alkaloids 0.502 Tyrosine alkaloids 0.224 Isoquinoline alkaloids 0.321 Organoheterocyclic compounds 0.963 Coumarans 0.528 Coumarans 0.528 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Coumarans; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 504.348 1009 16.819 731137846504645138 731118153404171246 13925 +1 C46H82N2O2 [M + H]+ C46H83N2O2+ Fatty acids 0.986 Fatty amides 0.966 N-acyl amines 0.596 Lipids and lipid-like molecules 0.933 Fatty Acyls 0.873 Fatty amides 0.923 N-acyl amines 0.861 N-acyl amines 0.861 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 695.645 1009 16.824 731137837285564821 731118153601303550 13930 +1 C9H15NO6 [M + H]+ C9H16NO6+ Amino acids and Peptides 0.854 Small peptides 0.896 Aminoacids 0.896 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.998 Amino acids, peptides, and analogues 0.974 Amino acids and derivatives 0.974 Alpha amino acids 0.784 Organic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Amino acids and derivatives; Carboxylic acids; Carbonyl compounds; Trialkylamines; Alpha amino acids; Amines; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 234.097 1010 16.828 731137844193583596 731118153639052290 13931 +1 C25H44N4O2 [M + Na]+ C25H44N4NaO2+ Alkaloids 0.925 Lysine alkaloids 0.393 Piperidine alkaloids 0.154 Organic acids and derivatives 0.954 Carboxylic acids and derivatives 0.951 Amino acids, peptides, and analogues 0.774 Amino acids and derivatives 0.773 Amino acids and derivatives 0.773 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Aralkylamines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 455.335 1010 16.830 731137848681488949 731118153676801030 13932 +1 C45H78N2O2 [M + H]+ C45H79N2O2+ Fatty acids 0.973 Fatty amides 0.819 Open-chain polyketides 0.163 Lipids and lipid-like molecules 0.942 Fatty Acyls 0.803 Fatty amides 0.886 N-acyl amines 0.851 N-acyl amines 0.851 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 679.614 1010 16.832 731137829463187789 731118153718744074 13933 +1 C21H37NO [M + H]+ C21H38NO+ Fatty acids 0.983 Fatty amides 0.965 N-acyl amines 0.952 Lipids and lipid-like molecules 0.826 Fatty Acyls 0.781 Fatty amides 0.750 N-acyl amines 0.806 N-acyl amines 0.806 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 320.295 1010 16.838 731137932374631784 731118153848767510 13936 +1 C23H41NO [M + H]+ C23H42NO+ Fatty acids 0.996 Fatty amides 0.982 N-acyl amines 0.880 Lipids and lipid-like molecules 0.826 Fatty Acyls 0.759 Fatty amides 0.752 N-acyl amines 0.746 N-acyl amines 0.746 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 348.326 1010 16.841 731137820407685277 731118154024928290 13940 +1 C45H80N2O2 [M + H]+ C45H81N2O2+ Fatty acids 0.999 Fatty amides 0.971 N-acyl ethanolamines (endocannabinoids) 0.419 Lipids and lipid-like molecules 0.970 Fatty Acyls 0.931 Fatty amides 0.939 N-acyl amines 0.895 N-acyl amines 0.895 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 681.630 1011 16.842 731137823125594360 731118154066871334 13941 +1 C46H80N2O2 [M + H]+ C46H81N2O2+ Fatty acids 0.986 Fatty amides 0.913 N-acyl ethanolamines (endocannabinoids) 0.189 Lipids and lipid-like molecules 0.949 Fatty Acyls 0.856 Fatty amides 0.902 N-acyl amines 0.849 N-acyl amines 0.849 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 693.630 1011 16.843 731137827433144612 731118154104620074 13942 +1 C50H80N2O4 [M + H]+ C50H81N2O4+ Alkaloids 0.749 Lysine alkaloids 0.624 Piperidine alkaloids 0.912 Organoheterocyclic compounds 0.993 Benzodioxoles 0.519 Benzodioxoles 0.519 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 773.620 1011 16.843 731137821649199320 731118154146563118 13943 +1 C20H20O5 [M + H]+ C20H21O5+ Shikimates and Phenylpropanoids 0.998 Lignans 0.997 Furofuranoid lignans 0.832 Lignans, neolignans and related compounds 0.956 Furanoid lignans 0.948 Tetrahydrofuran lignans 0.504 Tetrahydrofuran lignans 0.504 Organic compounds; Organoheterocyclic compounds; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Tetrahydrofuran lignans; Acetals; Furofurans; Furofuran lignans; Benzenoids; Tetrahydrofurans; Furanoid lignans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 341.139 1011 16.846 731137831098966377 731118154226254898 13944 +1 C37H59NO7 [M + Na]+ C37H59NNaO7+ Polyketides 0.329 Macrolides 0.676 Open-chain polyketides 0.612 Lipids and lipid-like molecules 0.586 Prenol lipids 0.534 Prenol lipids 0.534 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 652.422 1011 16.848 731137840297075125 731118154373055550 13948 +1 C40H54O2 [M + H]+ C40H55O2+ Terpenoids 1.000 Carotenoids (C40) 0.984 Carotenoids (C40, β-β) 0.618 Lipids and lipid-like molecules 0.993 Prenol lipids 0.997 Tetraterpenoids 0.809 Carotenoids 0.814 Xanthophylls 0.830 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 567.420 1011 16.848 731137863520936639 731118154326918202 13947 +1 C22H39NO [M + H]+ C22H40NO+ Fatty acids 1.000 Fatty amides 1.000 N-acyl amines 0.998 Lipids and lipid-like molecules 0.985 Fatty Acyls 0.986 Fatty amides 0.981 N-acyl amines 0.984 N-acyl amines 0.984 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 334.311 1011 16.848 731137865290932976 731118154427581506 13949 +1 C39H58N2O5 [M + H]+ C39H59N2O5+ Amino acids and Peptides 0.528 Linear polyketides 0.741 Open-chain polyketides 0.526 Lipids and lipid-like molecules 0.526 Lipids and lipid-like molecules 0.526 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 635.443 1011 16.849 731137850510205511 731118154473718854 13950 +1 C20H18O4 [M + H]+ C20H19O4+ Shikimates and Phenylpropanoids 0.996 Lignans 0.986 Furofuranoid lignans 0.687 Lignans, neolignans and related compounds 0.838 Furanoid lignans 0.847 Furanoid lignans 0.847 Organic compounds; Organoheterocyclic compounds; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Benzenoids; Furanoid lignans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 323.128 1011 16.849 731137844667539962 731118154511467594 13951 +1 C29H43NO3 [M + H]+ C29H44NO3+ Alkaloids 0.992 Lysine alkaloids 0.999 Piperidine alkaloids 1.000 Organoheterocyclic compounds 1.000 Benzodioxoles 0.999 Benzodioxoles 0.999 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 454.332 1011 16.849 731137863801955026 731118154565993550 13952 +1 C41H61NO7 [M + H]+ C41H62NO7+ Polyketides 0.518 Macrolides 0.495 Open-chain polyketides 0.359 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbonyl compounds 0.879 Ketones 0.644 Ketones 0.644 Organic compounds; Organoheterocyclic compounds; Ketones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 680.453 1011 16.850 731137924627752216 731118154603742290 13953 +1 C38H70N2O2 [M + H]+ C38H71N2O2+ Alkaloids 0.927 Pseudoalkaloids (transamidation) 0.929 Steroidal alkaloids 0.973 Lipids and lipid-like molecules 0.904 Steroids and steroid derivatives 0.933 Steroidal alkaloids 0.736 Steroidal alkaloids 0.736 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Organonitrogen compounds; Organooxygen compounds; Hydroxysteroids; Carbonyl compounds; Trialkylamines; Azasteroids and derivatives; Amines; Tertiary amines; Steroidal alkaloids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 587.549 1011 16.854 731137849256108613 731118154654073942 13954 +1 C44H78N2O2 [M + H]+ C44H79N2O2+ Fatty acids 0.993 Fatty amides 0.918 N-acyl ethanolamines (endocannabinoids) 0.567 Lipids and lipid-like molecules 0.948 Fatty Acyls 0.835 Fatty amides 0.865 N-acyl amines 0.793 N-acyl amines 0.793 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 667.614 1011 16.855 731137837478502809 731118154696016986 13955 +1 C24H39NO [M + H]+ C24H40NO+ Alkaloids 0.423 Lysine alkaloids 0.524 Piperidine alkaloids 0.761 Organoheterocyclic compounds 0.920 Piperidines 0.852 N-acylpiperidines 0.907 N-acylpiperidines 0.907 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 358.311 1012 16.866 731137925575664947 731118154737960030 13956 +1 C36H55NO7 [M + Na]+ C36H55NNaO7+ Polyketides 0.420 Macrolides 0.556 Open-chain polyketides 0.225 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Carbonyl compounds 0.677 Ketones 0.525 Ketones 0.525 Organic compounds; Organoheterocyclic compounds; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dialkyl ethers; Carbonyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 636.390 1012 16.872 731137982014220135 731118154775708770 13957 +4 C47H67NO2 [M + H]+ C47H68NO2+ Fatty acids 0.309 Fatty amides 0.232 Steroidal alkaloids 0.248 Benzenoids 0.937 Phenols 0.635 1-hydroxy-2-unsubstituted benzenoids 0.654 1-hydroxy-2-unsubstituted benzenoids 0.654 Organic compounds; Lipids and lipid-like molecules; Phenols; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Benzene and substituted derivatives; Benzenoids; Amines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 678.521 1012 16.873 731137854440268410 731118154897343598 13960 +1 C32H64N4O6S [M + H]+ C32H65N4O6S+ Amino acids and Peptides 0.701 Oligopeptides 0.991 Depsipeptides 0.435 Organic acids and derivatives 0.999 Carboxylic acids and derivatives 0.993 Amino acids, peptides, and analogues 0.954 Peptides 0.630 Peptides 0.630 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Macrolactams; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Secondary alcohols; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 633.463 1012 16.873 731137945846736365 731118154855400554 13959 +2 C29H48O3 [M - H2O + H]+ C29H47O2+ Terpenoids 1.000 Meroterpenoids 1.000 Prenyl quinone meroterpenoids 1.000 Lipids and lipid-like molecules 0.916 Prenol lipids 0.944 Quinone and hydroquinone lipids 0.997 Vitamin E compounds 0.999 Tocopherols 0.859 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Benzopyrans; Alkyl aryl ethers; Phenols; Tocopherols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Quinone and hydroquinone lipids; Vitamin E compounds; Diterpenoids; Carbonyl compounds; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 427.358 1012 16.874 731137853953729132 731118154956063858 13961 +1 C29H48O3 [M + H]+ C29H49O3+ Terpenoids 1.000 Meroterpenoids 1.000 Prenyl quinone meroterpenoids 1.000 Lipids and lipid-like molecules 0.906 Prenol lipids 0.930 Quinone and hydroquinone lipids 0.996 Vitamin E compounds 0.998 Tocopherols 0.858 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Benzopyrans; Alkyl aryl ethers; Tocopherols; Ethers; Prenol lipids; Carboxylic acids and derivatives; Organooxygen compounds; Monocarboxylic acids and derivatives; Carboxylic acid esters; Quinone and hydroquinone lipids; Vitamin E compounds; Diterpenoids; Carbonyl compounds; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 445.368 1012 16.875 731137858554880669 731118155023172726 13962 +1 C36H72N2O2 [M + H]+ C36H73N2O2+ Fatty acids 0.999 Fatty amides 0.995 N-acyl amines 0.823 Lipids and lipid-like molecules 0.993 Fatty Acyls 0.990 Fatty amides 0.991 N-acyl amines 0.965 N-acyl amines 0.965 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 565.567 1013 16.877 731137827680608556 731118155086087290 13963 +1 C28H46O3 [M + H]+ C28H47O3+ Terpenoids 0.996 Meroterpenoids 0.999 Prenyl quinone meroterpenoids 1.000 Lipids and lipid-like molecules 0.855 Prenol lipids 0.881 Quinone and hydroquinone lipids 0.990 Vitamin E compounds 0.995 Tocopherols 0.652 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Benzopyrans; Alkyl aryl ethers; Tocopherols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Quinone and hydroquinone lipids; Vitamin E compounds; Diterpenoids; Carbonyl compounds; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 431.353 1013 16.879 731137840490013121 731118155161584766 13964 +1 C24H41NO [M + H]+ C24H42NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.996 Lipids and lipid-like molecules 0.952 Fatty Acyls 0.945 Fatty amides 0.940 N-acyl amines 0.959 N-acyl amines 0.959 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 360.326 1013 16.879 731137842335506902 731118155216110722 13965 +1 C22H43NO [M + H]+ C22H44NO+ Fatty acids 1.000 Fatty amides 1.000 Primary amides 0.965 Lipids and lipid-like molecules 0.957 Fatty Acyls 0.962 Fatty amides 0.960 N-acyl amines 0.819 N-acyl amines 0.819 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 338.342 1013 16.884 731137842603942364 731118155253859462 13966 +1 C15H26O [M - H2O + H]+ C15H25+ Terpenoids 0.971 Sesquiterpenoids 0.898 Norlabdane diterpenoids 0.198 Lipids and lipid-like molecules 0.787 Prenol lipids 0.715 Sesquiterpenoids 0.547 Sesquiterpenoids 0.547 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Sesquiterpenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 205.195 1013 16.884 731137848786346560 731118155295802506 13967 +1 C30H48O2 [M + H]+ C30H49O2+ Terpenoids 0.999 Triterpenoids 0.974 Lanostane, Tirucallane and Euphane triterpenoids 0.307 Lipids and lipid-like molecules 0.989 Prenol lipids 0.889 Triterpenoids 0.791 Triterpenoids 0.791 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Steroids and steroid derivatives; Prenol lipids; Organooxygen compounds; Cyclic alcohols and derivatives; Triterpenoids; Secondary alcohols; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 441.374 1013 16.892 731137864762450655 731118155333551246 13968 +1 C23H43NO [M + H]+ C23H44NO+ Fatty acids 1.000 Fatty amides 1.000 Primary amides 0.933 Lipids and lipid-like molecules 0.986 Fatty Acyls 0.985 Fatty amides 0.985 N-acyl amines 0.861 N-acyl amines 0.861 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 350.342 1014 16.898 731137845120524815 731118155371299986 13969 +1 C38H79N3O2 [M + H]+ C38H80N3O2+ Fatty acids 0.998 Fatty amides 0.994 N-acyl amines 0.924 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 0.999 Amino acids, peptides, and analogues 0.868 Amino acids and derivatives 0.867 Amino acids and derivatives 0.867 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 610.625 1014 16.900 731137864980554477 731118155417437334 13970 +1 C40H59NO8 [M + H]+ C40H60NO8+ Polyketides 0.671 Macrolides 0.661 Open-chain polyketides 0.386 Benzenoids 0.926 Phenol ethers 0.845 Anisoles 0.828 Anisoles 0.828 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Anisoles; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 682.432 1014 16.901 731137875185296221 731118155455186074 13971 +1 C40H54O2 [M + H]+ C40H55O2+ Terpenoids 1.000 Carotenoids (C40) 0.979 Carotenoids (C40, β-β) 0.601 Lipids and lipid-like molecules 0.993 Prenol lipids 0.996 Tetraterpenoids 0.795 Carotenoids 0.796 Xanthophylls 0.809 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 567.420 1014 16.905 731137863676125898 731118155534877854 13972 +1 C36H42O9 [M + H]+ C36H43O9+ Terpenoids 0.799 Triterpenoids 0.887 Limonoids 0.918 Lipids and lipid-like molecules 0.712 Prenol lipids 0.696 Triterpenoids 0.704 Limonoids 0.884 Limonoids 0.884 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Furans; Ketones; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Triterpenoids; Carbonyl compounds; Limonoids; Benzenoids; Methyl esters; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 619.292 1015 16.913 731137875147547476 731118155585209506 13974 +1 C39H62N2O5 [M + H]+ C39H63N2O5+ Fatty acids 0.947 Fatty amides 0.595 N-acyl amines 0.191 Organic acids and derivatives 0.998 Carboxylic acids and derivatives 0.995 Amino acids, peptides, and analogues 0.597 Amino acids and derivatives 0.587 Amino acids and derivatives 0.587 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 639.474 1015 16.913 731137854553514630 731118155622958246 13975 +1 C27H53N9O5 [M + H]+ C27H54N9O5+ Amino acids and Peptides 0.847 Oligopeptides 0.880 Cyclic peptides 0.438 Organic acids and derivatives 0.969 Carboxylic acids and derivatives 0.942 Amino acids, peptides, and analogues 0.712 Amino acids and derivatives 0.697 Alpha amino acids and derivatives 0.550 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 584.422 1015 16.915 731137870739333913 731118155673289898 13976 +1 C24H43NO [M + H]+ C24H44NO+ Fatty acids 1.000 Fatty amides 1.000 N-acyl amines 0.998 Lipids and lipid-like molecules 0.989 Fatty Acyls 0.989 Fatty amides 0.983 N-acyl amines 0.987 N-acyl amines 0.987 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 362.342 1015 16.915 731137870005330706 731118155719427246 13977 +1 C41H59NO8 [M + H]+ C41H60NO8+ Alkaloids 0.316 Pseudoalkaloids (transamidation) 0.495 Cytochalasan alkaloids 0.204 Benzenoids 0.646 Benzene and substituted derivatives 0.539 Benzene and substituted derivatives 0.539 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 694.432 1015 16.917 731137853509132896 731118155761370290 13978 +1 C40H54O3 [M + H]+ C40H55O3+ Terpenoids 1.000 Carotenoids (C40) 0.994 Carotenoids (C40, β-β) 0.655 Lipids and lipid-like molecules 0.993 Prenol lipids 0.997 Tetraterpenoids 0.871 Carotenoids 0.859 Xanthophylls 0.870 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 583.415 1015 16.918 731137987080939443 731118155803313334 13979 +1 C39H55NO8 [M + H]+ C39H56NO8+ Polyketides 0.677 Macrolides 0.879 Open-chain polyketides 0.505 Benzenoids 0.822 Phenol ethers 0.467 Anisoles 0.507 Anisoles 0.507 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Alcohols and polyols; Anisoles; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 666.401 1015 16.919 731138007289096364 731118155870422202 13980 +1 C36H72N2O2 [M + H]+ C36H73N2O2+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.942 Lipids and lipid-like molecules 0.995 Fatty Acyls 0.995 Fatty amides 0.995 N-acyl amines 0.980 N-acyl amines 0.980 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 565.567 1015 16.919 731137925198177585 731118155908170942 13981 +1 C23H39NO [M + H]+ C23H40NO+ Fatty acids 0.989 Fatty amides 0.960 N-acyl amines 0.979 Lipids and lipid-like molecules 0.814 Fatty Acyls 0.749 Fatty amides 0.731 N-acyl amines 0.755 N-acyl amines 0.755 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 346.311 1015 16.922 731137860207436462 731118155966891202 13982 +1 C26H51NO [M + H]+ C26H52NO+ Fatty acids 1.000 Fatty amides 0.999 Primary amides 0.862 Lipids and lipid-like molecules 0.950 Fatty Acyls 0.950 Fatty amides 0.963 N-acyl amines 0.892 N-acyl amines 0.892 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 394.405 1015 16.925 731137854138278520 731118156013028550 13983 +1 C22H43NO2 [M - H2O + H]+ C22H42NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl ethanolamines (endocannabinoids) 0.995 Lipids and lipid-like molecules 0.874 Fatty Acyls 0.904 Fatty amides 0.877 N-acyl amines 0.864 N-acyl amines 0.864 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acylethanolamines; Secondary carboxylic acid amides; Carbonyl compounds; 1,2-aminoalcohols; Amines; Alkanolamines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 336.327 1016 16.929 731137858710069931 731118156054971594 13984 +1 C39H81NO13 [M + H]+ C39H82NO13+ Fatty acids 0.994 Spingolipids 0.944 Sphingoid bases 0.759 Lipids and lipid-like molecules 0.930 Fatty Acyls 0.954 Fatty acyl glycosides 0.634 Alkyl glycosides 0.532 Alkyl glycosides 0.532 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty acid esters; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Carboxylic acid esters; Monosaccharides; Secondary alcohols; Secondary carboxylic acid amides; Fatty acyl glycosides; Carbonyl compounds; Oxanes; Glycosyl compounds; Alkyl glycosides; O-glycosyl compounds; Polyols; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 772.579 1016 16.933 731137897398330384 731118156134663378 13986 +1 C37H33ClN4O8 [M + H]+ C37H34ClN4O8+ Alkaloids 0.573 Tryptophan alkaloids 0.500 Pyrroloquinoline alkaloids 0.244 Organohalogen compounds 0.999 Aryl halides 0.924 Aryl chlorides 0.869 Aryl chlorides 0.869 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organohalogen compounds; Organonitrogen compounds; Organooxygen compounds; Aryl chlorides; Carboxylic acid derivatives; Carboxylic acid esters; Organochlorides; Carbonyl compounds; Benzenoids; Aryl halides; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 697.209 1016 16.933 731137886803518417 731118156176606422 13987 +1 C43H85NO10 [M + Na]+ C43H85NNaO10+ Fatty acids 1.000 Glycerophospholipids 0.838 Glycerophosphoserines 0.995 Lipids and lipid-like molecules 0.997 Glycerophospholipids 0.522 Glycerophosphoserines 0.996 Phosphatidylserines 0.909 Phosphatidylserines 0.909 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Glycerolipids; Glycerophospholipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Amino acids and derivatives; Monoalkylamines; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Phosphatidylserines; Secondary alcohols; Carbonyl compounds; Tricarboxylic acids and derivatives; Glycerophosphoserines; Alpha amino acids; Amines; Primary amines; Dialkyl phosphates; Fatty Acyls; Organic oxides; L-alpha-amino acids; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 798.609 1016 16.934 731137875013329736 731118156214355162 13988 +1 C36H44O11 [M + H]+ C36H45O11+ Terpenoids 0.615 Triterpenoids 0.888 Limonoids 0.898 Lipids and lipid-like molecules 0.770 Prenol lipids 0.649 Triterpenoids 0.604 Limonoids 0.840 Limonoids 0.840 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Naphthalenes; Lactones; Furans; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Dialkyl ethers; Carboxylic acid esters; Triterpenoids; Naphthopyrans; Carbonyl compounds; Oxanes; Limonoids; Benzenoids; Methyl esters; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 653.297 1016 16.937 731138175992392239 731118156331795682 13991 +1 C22H43NO2 [M + H]+ C22H44NO2+ Fatty acids 1.000 Fatty amides 1.000 N-acyl ethanolamines (endocannabinoids) 1.000 Lipids and lipid-like molecules 0.927 Fatty Acyls 0.956 Fatty amides 0.934 N-acyl amines 0.903 N-acyl amines 0.903 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acylethanolamines; Secondary carboxylic acid amides; Carbonyl compounds; 1,2-aminoalcohols; Amines; Alkanolamines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 354.337 1016 16.938 731137844524933624 731118156415681770 13993 +2 C29H59NO12 [M + Na]+ C29H59NNaO12+ Amino acids and Peptides 0.446 Macrolides 0.965 Polyene macrolides 0.515 Organic acids and derivatives 0.927 Carboxylic acids and derivatives 0.883 Amino acids, peptides, and analogues 0.544 Amino acids and derivatives 0.545 Amino acids and derivatives 0.545 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alcohols and polyols; Macrolides and analogues; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; Glycosyl compounds; O-glycosyl compounds; Polyols; Primary amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 636.391 1017 16.944 731137961348884091 731118156453430510 13994 +1 C29H39NO [M + H]+ C29H40NO+ Terpenoids 0.530 Diterpenoids 0.230 Cyclophytane diterpenoids 0.141 Lipids and lipid-like molecules 0.889 Prenol lipids 0.601 Retinoids 0.582 Retinoids 0.582 Organic compounds; Lipids and lipid-like molecules; Styrenes; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Retinoids; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 418.311 1017 16.946 731137882059760551 731118156495373554 13995 +2 C40H57NO7 [M + H]+ C40H58NO7+ Polyketides 0.346 Tyrosine alkaloids 0.121 Isoquinoline alkaloids 0.091 Benzenoids 0.909 Phenol ethers 0.538 Phenol ethers 0.538 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 664.422 1017 16.946 731137965958424256 731118156537316598 13996 +1 C15H19NO5 [M + H]+ C15H20NO5+ Alkaloids 0.456 Phenylpropanoids (C6-C3) 0.377 Dipeptides 0.054 Organic acids and derivatives 0.968 Carboxylic acids and derivatives 0.939 Amino acids, peptides, and analogues 0.658 Amino acids and derivatives 0.655 N-acyl-alpha amino acids and derivatives 0.579 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; N-acyl-alpha amino acids and derivatives; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 294.134 1017 16.947 731137880793080709 731118156575065338 13997 +1 C28H44O3 [M + H]+ C28H45O3+ Terpenoids 1.000 Meroterpenoids 0.999 Prenyl quinone meroterpenoids 1.000 Lipids and lipid-like molecules 0.921 Prenol lipids 0.937 Quinone and hydroquinone lipids 0.992 Vitamin E compounds 0.994 Tocopherols 0.811 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Benzopyrans; Alkyl aryl ethers; Phenols; Tocopherols; Ethers; Prenol lipids; Organooxygen compounds; Quinone and hydroquinone lipids; Vitamin E compounds; Diterpenoids; Benzenoids; 1-benzopyrans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 429.337 1017 16.954 731137888967779293 731118156658951426 13999 +2 C26H43N3O2 [M + H]+ C26H44N3O2+ Terpenoids 0.780 Meroterpenoids 0.952 Prenyl quinone meroterpenoids 0.974 Lipids and lipid-like molecules 0.385 Prenol lipids 0.672 Quinone and hydroquinone lipids 0.621 Vitamin E compounds 0.936 Tocopherols 0.711 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Tocopherols; Ethers; Prenol lipids; Organonitrogen compounds; Organooxygen compounds; Quinone and hydroquinone lipids; Vitamin E compounds; Diterpenoids; Dialkylamines; Benzenoids; Amines; 1-benzopyrans; Aralkylamines; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 430.343 1017 16.954 731137892587463685 731118156696700166 14000 +1 C25H41NO [M + H]+ C25H42NO+ Fatty acids 0.883 Fatty amides 0.790 N-acyl amines 0.849 Organoheterocyclic compounds 0.811 Piperidines 0.479 N-acylpiperidines 0.501 N-acylpiperidines 0.501 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 372.327 1017 16.956 731137874774254403 731118156742837514 14001 +1 C40H62N2O4 [M + H]+ C40H63N2O4+ Amino acids and Peptides 0.382 Linear polyketides 0.347 Open-chain polyketides 0.236 Lipids and lipid-like molecules 0.599 Fatty Acyls 0.462 Fatty amides 0.486 N-acyl amines 0.513 N-acyl amines 0.513 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 635.478 1018 16.966 731137912422327406 731118156784780558 14002 +1 C27H51NO2 [M + H]+ C27H52NO2+ Fatty acids 0.999 Fatty amides 0.964 N-acyl ethanolamines (endocannabinoids) 0.510 Lipids and lipid-like molecules 0.945 Fatty Acyls 0.915 Fatty amides 0.911 N-acyl amines 0.920 N-acyl amines 0.920 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 422.400 1018 16.966 731137851802051166 731118156826723602 14003 +1 C47H75N3O5 [M + Na]+ C47H75N3NaO5+ Fatty acids 1.000 Glycerolipids 0.999 Diacylglycerols 0.968 Lipids and lipid-like molecules 0.992 Glycerolipids 0.991 Diradylglycerols 0.761 Diacylglycerols 0.752 1,2-diacylglycerols 0.598 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Glycerolipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Diacylglycerols; Carboxylic acid esters; 1,2-diacylglycerols; Carbonyl compounds; Diradylglycerols; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 784.557 1018 16.967 731137855857943185 731118156868666646 14004 +1 C24H45NO2 [M + H]+ C24H46NO2+ Fatty acids 1.000 Fatty amides 0.993 N-acyl ethanolamines (endocannabinoids) 0.994 Lipids and lipid-like molecules 0.937 Fatty Acyls 0.931 Fatty amides 0.922 N-acyl amines 0.904 N-acyl amines 0.904 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acylethanolamines; Secondary carboxylic acid amides; Carbonyl compounds; 1,2-aminoalcohols; Amines; Alkanolamines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 380.353 1018 16.968 731137882273670077 731118156914803994 14005 +1 C30H47NO3 [M + H]+ C30H48NO3+ Fatty acids 0.627 Fatty amides 0.784 N-acyl amines 0.514 Lipids and lipid-like molecules 0.870 Fatty Acyls 0.842 Fatty amides 0.882 N-acyl amines 0.893 N-acyl amines 0.893 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 470.364 1019 16.975 731137862908568243 731118156952552734 14006 +1 C22H39NO [M + H]+ C22H40NO+ Fatty acids 1.000 Fatty amides 0.998 N-acyl amines 0.974 Lipids and lipid-like molecules 0.929 Fatty Acyls 0.922 Fatty amides 0.920 N-acyl amines 0.896 N-acyl amines 0.896 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 334.311 1019 16.976 731137883460658111 731118156998690082 14007 +1 C24H45NO2 [M + Na]+ C24H45NNaO2+ Fatty acids 0.996 Fatty amides 0.982 N-acyl ethanolamines (endocannabinoids) 0.558 Lipids and lipid-like molecules 0.770 Fatty Acyls 0.724 Fatty amides 0.646 N-acyl amines 0.544 N-acyl amines 0.544 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 402.335 1019 16.977 731137966197499594 731118157036438822 14008 +4 C29H59N11O5 [M + Na]+ C29H59N11NaO5+ Amino acids and Peptides 0.940 Oligopeptides 0.974 Tripeptides 0.536 Organic acids and derivatives 0.987 Carboxylic acids and derivatives 0.961 Amino acids, peptides, and analogues 0.949 Peptides 0.764 Peptides 0.764 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Alpha amino acid amides; N-acylpyrrolidines; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 664.458 1019 16.978 731137992181213179 731118157074187562 14009 +1 C20H18O4 [M + H]+ C20H19O4+ Shikimates and Phenylpropanoids 0.994 Lignans 0.980 Furofuranoid lignans 0.621 Lignans, neolignans and related compounds 0.820 Furanoid lignans 0.810 Furanoid lignans 0.810 Organic compounds; Organoheterocyclic compounds; Ethers; Benzodioxoles; Organooxygen compounds; Lignans, neolignans and related compounds; Acetals; Benzenoids; Furanoid lignans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 323.128 1019 16.984 731137970953840332 731118157149685042 14011 +1 C28H40O3 [M + H]+ C28H41O3+ Terpenoids 0.988 Meroterpenoids 0.995 Prenyl quinone meroterpenoids 0.986 Lipids and lipid-like molecules 0.964 Prenol lipids 0.971 Quinone and hydroquinone lipids 0.931 Vitamin E compounds 0.874 Vitamin E compounds 0.874 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Benzopyrans; Alkyl aryl ethers; Ethers; Prenol lipids; Organic acids and derivatives; Organooxygen compounds; Quinone and hydroquinone lipids; Vitamin E compounds; Diterpenoids; Carbonyl compounds; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 425.306 1019 16.985 731137900342731816 731118157187433782 14012 +1 C26H41NO3 [M + H]+ C26H42NO3+ Fatty acids 0.318 Steroids 0.086 Open-chain polyketides 0.032 Benzenoids 0.827 Benzenoids 0.827 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 416.317 1019 16.987 731137971109029591 731118157225182522 14013 +1 C26H41NO3 [M + Na]+ C26H41NNaO3+ Alkaloids 0.421 Pseudoalkaloids (transamidation) 0.452 Open-chain polyketides 0.164 Lipids and lipid-like molecules 0.762 Fatty Acyls 0.509 Fatty Acyls 0.509 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 438.298 1019 16.991 731137901995287601 731118157271319870 14014 +1 C28H41NO3 [M + H]+ C28H42NO3+ Fatty acids 0.241 Linear polyketides 0.308 Open-chain polyketides 0.243 Benzenoids 0.719 Benzenoids 0.719 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 440.317 1020 16.996 731137873381745455 731118157313262914 14015 +2 C44H64O2 [M + K]+ C44H64KO2+ Terpenoids 0.992 Carotenoids (C40) 0.965 Carotenoids (C40, β-β) 0.207 Benzenoids 0.835 Benzene and substituted derivatives 0.582 Benzene and substituted derivatives 0.582 Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Organooxygen compounds; Benzene and substituted derivatives; Benzenoids; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 663.455 1020 16.997 731137864905056997 731118157359400262 14016 +3 C44H67NO2 [M + K]+ C44H67KNO2+ Shikimates and Phenylpropanoids 0.190 Flavonoids 0.157 Chalcones 0.399 Benzenoids 0.996 Benzene and substituted derivatives 0.958 Diphenylmethanes 0.693 Diphenylmethanes 0.693 Organic compounds; Phenols; Organonitrogen compounds; Organooxygen compounds; Diphenylmethanes; Benzene and substituted derivatives; Benzenoids; Phenylpropanes; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 680.481 1020 16.997 731137867144815349 731118157405537610 14017 +1 C23H41NO [M + H]+ C23H42NO+ Fatty acids 0.999 Fatty amides 0.996 N-acyl amines 0.978 Lipids and lipid-like molecules 0.954 Fatty Acyls 0.934 Fatty amides 0.929 N-acyl amines 0.920 N-acyl amines 0.920 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 348.326 1020 17.001 731137972237297371 731118157447480654 14018 +3 C24H30N6O4S [M + K]+ C24H30KN6O4S+ Amino acids and Peptides 0.671 Oligopeptides 0.547 Cyclamides 0.624 Benzenoids 0.928 Benzene and substituted derivatives 0.821 Benzene and substituted derivatives 0.821 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Imidazoles; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Azoles; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Substituted imidazoles; N-substituted imidazoles; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 537.167 1020 17.002 731137921465246973 731118157535561046 14020 +1 C20H32N2O2 [M + H]+ C20H33N2O2+ Alkaloids 0.751 Lysine alkaloids 0.456 Piperidine alkaloids 0.441 Organic acids and derivatives 0.972 Carboxylic acids and derivatives 0.952 Amino acids, peptides, and analogues 0.521 Amino acids and derivatives 0.524 Amino acids and derivatives 0.524 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 333.254 1020 17.004 731137905031963718 731118157573309786 14021 +1 C46H65N3O3 [M + H]+ C46H66N3O3+ Alkaloids 0.846 Pseudoalkaloids (transamidation) 0.232 Polyamines 0.155 Organic acids and derivatives 0.847 Carboxylic acids and derivatives 0.838 Amino acids, peptides, and analogues 0.633 Amino acids and derivatives 0.630 Amino acids and derivatives 0.630 Organic compounds; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 708.512 1020 17.005 731137899776500763 731118157619447134 14022 +1 C40H56O8 [M + H]+ C40H57O8+ Polyketides 0.957 Linear polyketides 0.416 Open-chain polyketides 0.512 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.791 Alkyl aryl ethers 0.521 Alkyl aryl ethers 0.521 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alkyl aryl ethers; Alcohols and polyols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 665.405 1020 17.006 731137880830829455 731118157665584482 14023 +1 C42H63NO8 [M + H]+ C42H64NO8+ Polyketides 0.477 Linear polyketides 0.546 Open-chain polyketides 0.504 Benzenoids 0.922 Phenol ethers 0.833 Anisoles 0.757 Anisoles 0.757 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 710.463 1020 17.007 731137924556449037 731118157703333222 14024 +1 C22H39NO [M + H]+ C22H40NO+ Fatty acids 0.999 Fatty amides 0.995 N-acyl amines 0.976 Lipids and lipid-like molecules 0.919 Fatty Acyls 0.902 Fatty amides 0.899 N-acyl amines 0.893 N-acyl amines 0.893 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 334.311 1020 17.008 731137925638579515 731118157745276266 14025 +1 C41H81NO5 [M + H]+ C41H82NO5+ Fatty acids 0.515 Linear polyketides 0.293 Open-chain polyketides 0.364 Lipids and lipid-like molecules 0.842 Fatty Acyls 0.658 Fatty Acyls 0.658 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Trialkylamines; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 668.618 1020 17.008 731137881468363675 731118157791413614 14026 +1 C29H48O3 [M + H]+ C29H49O3+ Terpenoids 1.000 Meroterpenoids 1.000 Prenyl quinone meroterpenoids 1.000 Lipids and lipid-like molecules 0.931 Prenol lipids 0.942 Quinone and hydroquinone lipids 0.997 Vitamin E compounds 0.998 Tocopherols 0.836 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Benzopyrans; Alkyl aryl ethers; Tocopherols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Quinone and hydroquinone lipids; Vitamin E compounds; Diterpenoids; Carbonyl compounds; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 445.368 1021 17.008 731137933381264763 731118157833356658 14027 +1 C40H59NO8 [M + H]+ C40H60NO8+ Alkaloids 0.352 Linear polyketides 0.516 Open-chain polyketides 0.369 Benzenoids 0.945 Phenol ethers 0.867 Anisoles 0.844 Anisoles 0.844 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Anisoles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 682.432 1021 17.009 731137911113704529 731118157879494006 14028 +1 C23H39NO [M + H]+ C23H40NO+ Fatty acids 0.966 Fatty amides 0.867 N-acyl amines 0.915 Lipids and lipid-like molecules 0.625 Fatty Acyls 0.517 Fatty amides 0.455 N-acyl amines 0.508 N-acyl amines 0.508 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 346.311 1021 17.009 731138031309875578 731118157917242746 14029 +1 C45H80N2O2 [M + H]+ C45H81N2O2+ Fatty acids 0.746 Fatty amides 0.504 N-acyl amines 0.462 Lipids and lipid-like molecules 0.731 Fatty Acyls 0.544 Fatty amides 0.622 N-acyl amines 0.605 N-acyl amines 0.605 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 681.630 1021 17.009 731137875483091819 731118157959185790 14030 +1 C15H24 [M]+ C15H25+ Terpenoids 0.992 Sesquiterpenoids 0.969 Caryophyllane sesquiterpenoids 0.340 Lipids and lipid-like molecules 0.860 Prenol lipids 0.809 Sesquiterpenoids 0.665 Sesquiterpenoids 0.665 Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Sesquiterpenoids; Hydrocarbons; Olefins; Cyclic olefins; Polycyclic hydrocarbons; Unsaturated hydrocarbons; Unsaturated aliphatic hydrocarbons; Branched unsaturated hydrocarbons; Chemical entities 205.195 1021 17.010 731138030936582513 731118157992740226 14031 +1 C40H56O8 [M + Na]+ C40H56NaO8+ Polyketides 0.397 Lignans 0.126 Dibenzylbutane lignans 0.089 Benzenoids 0.758 Benzene and substituted derivatives 0.556 Benzene and substituted derivatives 0.556 Organic compounds; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 687.387 1021 17.011 731137886430225349 731118158068237706 14033 +1 C25H32O8 [M + H]+ C25H33O8+ Shikimates and Phenylpropanoids 0.996 Lignans 0.998 Dibenzocyclooctadienes lignans 0.715 Lignans, neolignans and related compounds 0.930 Furanoid lignans 0.615 Furanoid lignans 0.615 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Anisoles; Ethers; Benzodioxoles; Organooxygen compounds; Dialkyl ethers; Lignans, neolignans and related compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Furanoid lignans; Methoxybenzenes; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Phenoxy compounds; Chemical entities 461.217 1021 17.012 731137935444862344 731118158143735186 14035 +1 C42H80N2O2 [M + H]+ C42H81N2O2+ Fatty acids 1.000 Fatty amides 0.997 N-acyl amines 0.704 Lipids and lipid-like molecules 0.988 Fatty Acyls 0.978 Fatty amides 0.983 N-acyl amines 0.956 N-acyl amines 0.956 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 645.630 1021 17.013 731137875864773491 731118158185678230 14036 +1 C42H78N2O2 [M + H]+ C42H79N2O2+ Fatty acids 0.996 Fatty amides 0.952 N-acyl ethanolamines (endocannabinoids) 0.492 Lipids and lipid-like molecules 0.957 Fatty Acyls 0.910 Fatty amides 0.925 N-acyl amines 0.858 N-acyl amines 0.858 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 643.614 1021 17.016 731137934496949636 731118158223426970 14037 +2 C41H85NO5 [M + H]+ C41H86NO5+ Fatty acids 1.000 Spingolipids 0.977 Ceramides 0.523 Lipids and lipid-like molecules 0.974 Fatty Acyls 0.975 Fatty amides 0.872 N-acyl amines 0.877 N-acyl amines 0.877 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty acid esters; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Carboxylic acid esters; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 672.649 1022 17.026 731137876321952640 731118158315701666 14039 +1 C20H39NO [M + H]+ C20H40NO+ Fatty acids 0.999 Fatty amides 0.994 Primary amides 0.598 Lipids and lipid-like molecules 0.870 Fatty Acyls 0.873 Fatty amides 0.891 N-acyl amines 0.850 N-acyl amines 0.850 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 310.311 1022 17.026 731137876527473538 731118158361839014 14040 +1 C24H41NO [M + H]+ C24H42NO+ Fatty acids 0.998 Fatty amides 0.993 N-acyl amines 0.950 Lipids and lipid-like molecules 0.780 Fatty Acyls 0.737 Fatty amides 0.768 N-acyl amines 0.776 N-acyl amines 0.776 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 360.326 1022 17.027 731137881703244703 731118158407976362 14041 +1 C40H54O3 [M + H]+ C40H55O3+ Terpenoids 1.000 Carotenoids (C40) 0.994 Carotenoids (C40, β-β) 0.507 Lipids and lipid-like molecules 0.988 Prenol lipids 0.996 Tetraterpenoids 0.880 Carotenoids 0.837 Xanthophylls 0.847 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Dialkyl ethers; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 583.415 1022 17.028 731137889324295144 731118158491862446 14042 +1 C26H51N5O3 [M + H]+ C26H52N5O3+ Alkaloids 0.551 Pseudoalkaloids (transamidation) 0.525 Purine alkaloids 0.276 Organoheterocyclic compounds 0.825 Diazines 0.838 Pyrimidines and pyrimidine derivatives 0.903 Aminopyrimidines and derivatives 0.787 Aminopyrimidines and derivatives 0.787 Organic compounds; Organoheterocyclic compounds; Pyrimidines and pyrimidine derivatives; Alcohols and polyols; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Organic carbonic acids and derivatives; Ureas; Aminopyrimidines and derivatives; Diazines; Amines; Imidolactams; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 482.406 1022 17.029 731137890251236350 731118158529611186 14044 +1 C42H84N2O2 [M + Na]+ C42H84N2NaO2+ Fatty acids 1.000 Fatty amides 0.998 N-acyl amines 0.847 Lipids and lipid-like molecules 0.989 Fatty Acyls 0.982 Fatty amides 0.987 N-acyl amines 0.961 N-acyl amines 0.961 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 671.645 1022 17.033 731137972472178401 731118158575748534 14045 +1 C40H54O2 [M + H]+ C40H55O2+ Terpenoids 1.000 Carotenoids (C40) 0.985 Carotenoids (C40, β-β) 0.595 Lipids and lipid-like molecules 0.992 Prenol lipids 0.997 Tetraterpenoids 0.829 Carotenoids 0.829 Xanthophylls 0.839 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Carotenoids; Xanthophylls; Tetraterpenoids; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 567.420 1022 17.034 731137963223738014 731118158621885882 14046 +4 C33H47NO9 [M + Na]+ C33H47NNaO9+ Alkaloids 0.941 Pseudoalkaloids (transamidation) 0.936 Terpenoid alkaloids 0.919 Lipids and lipid-like molecules 0.829 Prenol lipids 0.684 Diterpenoids 0.664 Diterpenoids 0.664 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Benzoic acids and derivatives; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Alkaloids and derivatives; Azepanes; Benzoyl derivatives; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Dialkyl ethers; Carboxylic acid esters; Cyclic alcohols and derivatives; Benzoic acid esters; Diterpenoids; Tertiary alcohols; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Tertiary amines; Quinolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 624.316 1022 17.034 731137919623947482 731118158659634622 14047 +1 C32H45N3O8 [M + Na]+ C32H45N3NaO8+ Alkaloids 0.887 Tryptophan alkaloids 0.229 Pyrroloquinoline alkaloids 0.008 Organoheterocyclic compounds 0.992 Tetrapyrroles and derivatives 0.990 Tetrapyrroles and derivatives 0.990 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Pyrroles; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Tetrapyrroles and derivatives; Carbonyl compounds; Substituted pyrroles; Methyl esters; Fatty Acyls; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 622.310 1022 17.036 731137940729685440 731118158730937794 14048 +1 C30H45NO14 [M + H]+ C30H46NO14+ Carbohydrates 0.723 Macrolides 0.898 Erythromycins 0.395 Organic oxygen compounds 0.997 Organooxygen compounds 0.997 Carbohydrates and carbohydrate conjugates 0.909 Aminosaccharides 0.900 Aminoglycosides 0.883 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Amino acids, peptides, and analogues; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Aminoglycosides; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Monosaccharides; Acetals; Secondary alcohols; Carbonyl compounds; 1,2-aminoalcohols; Oxanes; Glycosyl compounds; O-glycosyl compounds; Polyols; Amines; Alkanolamines; Aminosaccharides; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 644.293 1022 17.038 731137949462226442 731118158785463750 14049 +1 C22H41NO [M + H]+ C22H42NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.996 Lipids and lipid-like molecules 0.989 Fatty Acyls 0.989 Fatty amides 0.982 N-acyl amines 0.983 N-acyl amines 0.983 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 336.327 1022 17.038 731137949831325207 731118158860961226 14050 +2 C37H43NO6 [M + Na]+ C37H43NNaO6+ Polyketides 0.460 Tryptophan alkaloids 0.295 Simple indole alkaloids 0.101 Organoheterocyclic compounds 0.938 Tetrapyrroles and derivatives 0.526 Tetrapyrroles and derivatives 0.526 Organic compounds; Organoheterocyclic compounds; Pyrroles; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Tetrapyrroles and derivatives; Carbonyl compounds; Substituted pyrroles; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 620.300 1022 17.039 731137987861080000 731118158919681486 14051 +1 C44H80N2O2 [M + H]+ C44H81N2O2+ Fatty acids 0.997 Fatty amides 0.966 N-acyl amines 0.575 Lipids and lipid-like molecules 0.971 Fatty Acyls 0.934 Fatty amides 0.963 N-acyl amines 0.934 N-acyl amines 0.934 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 669.630 1022 17.039 731138008933263548 731118158970013138 14052 +2 C37H40N4O5 [M + K]+ C37H40KN4O5+ Amino acids and Peptides 0.664 Oligopeptides 0.263 Cyclic peptides 0.115 Organic acids and derivatives 0.992 Carboxylic acids and derivatives 0.967 Amino acids, peptides, and analogues 0.745 Amino acids and derivatives 0.733 Alpha amino acids and derivatives 0.680 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Phenethylamines; Amphetamines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Ureas; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Diazinanes; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 659.263 1022 17.039 731137937726563732 731118159037122006 14053 +1 C37H40N4O5 [M + Na]+ C37H40N4NaO5+ Alkaloids 0.437 Tryptophan alkaloids 0.747 Aspidosperma type 0.217 Organic acids and derivatives 0.993 Carboxylic acids and derivatives 0.987 Amino acids, peptides, and analogues 0.887 Amino acids and derivatives 0.881 Amino acids and derivatives 0.881 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Pyrroles; Indoles and derivatives; Pyrrolidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Methyl esters; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 643.290 1022 17.039 731137904377652283 731118159083259354 14054 +1 C36H44O9 [M + H]+ C36H45O9+ Polyketides 0.567 Triterpenoids 0.218 Bisnaphthalenes 0.156 Benzenoids 0.921 Naphthalenes 0.577 Naphthalenes 0.577 Organic compounds; Organoheterocyclic compounds; Naphthalenes; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 621.307 1022 17.039 731137944387118546 731118159154562526 14055 +1 C38H74N2O7 [M + K]+ C38H74KN2O7+ Fatty acids 0.602 Fatty amides 0.185 Aminoacids 0.074 Organic acids and derivatives 0.993 Carboxylic acids and derivatives 0.977 Amino acids, peptides, and analogues 0.800 Amino acids and derivatives 0.793 Alpha amino acids and derivatives 0.797 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Carboxylic acid esters; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 709.516 1022 17.041 731137974271534861 731118159200699874 14056 +1 C21H43NO [M + H]+ C21H44NO+ Fatty acids 1.000 Fatty amides 1.000 N-acyl amines 0.916 Lipids and lipid-like molecules 0.981 Fatty Acyls 0.985 Fatty amides 0.979 N-acyl amines 0.929 N-acyl amines 0.929 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 326.342 1023 17.044 731138009109424319 731118159246837222 14057 +1 C48H84N2O2 [M + H]+ C48H85N2O2+ Fatty acids 0.828 Fatty amides 0.615 N-acyl amines 0.215 Lipids and lipid-like molecules 0.924 Fatty Acyls 0.528 Fatty amides 0.647 N-acyl amines 0.610 N-acyl amines 0.610 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 721.661 1023 17.045 731137913030501503 731118159288780266 14058 +1 C46H84N2O2 [M + H]+ C46H85N2O2+ Fatty acids 0.999 Fatty amides 0.997 N-acyl amines 0.871 Lipids and lipid-like molecules 0.968 Fatty Acyls 0.945 Fatty amides 0.963 N-acyl amines 0.930 N-acyl amines 0.930 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 697.661 1023 17.046 731137913315714189 731118159334917614 14059 +1 C46H84N2O2 [M + Na]+ C46H84N2NaO2+ Alkaloids 0.310 Pseudoalkaloids (transamidation) 0.218 Steroidal alkaloids 0.651 Lipids and lipid-like molecules 0.937 Steroids and steroid derivatives 0.594 Steroids and steroid derivatives 0.594 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Steroids and steroid derivatives; Prenol lipids; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 719.645 1023 17.047 731137914276209815 731118159381054962 14060 +1 C34H60N4O10 [M + H]+ C34H61N4O10+ Amino acids and Peptides 0.901 Oligopeptides 0.965 Lipopeptides 0.850 Organic acids and derivatives 0.997 Peptidomimetics 0.496 Depsipeptides 0.424 Cyclic depsipeptides 0.599 Cyclic depsipeptides 0.599 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Lactones; Alpha amino acids and derivatives; Macrolactams; Alcohols and polyols; Lactams; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; Carboxylic acid esters; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Macrolide lactams; Cyclic depsipeptides; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 685.436 1023 17.047 731137955397166653 731118159418803702 14061 +1 C40H62N6O2 [M + Na]+ C40H62N6NaO2+ Alkaloids 0.708 Tryptophan alkaloids 0.079 Pyrrole alkaloids 0.048 Benzenoids 0.971 Benzene and substituted derivatives 0.849 Benzene and substituted derivatives 0.849 Organic compounds; Organoheterocyclic compounds; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Benzenoids; Amines; Tertiary amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 681.485 1023 17.049 731137911935788130 731118159536244226 14064 +1 C46H80N2O2 [M + H]+ C46H81N2O2+ Fatty acids 0.966 Fatty amides 0.773 N-acyl amines 0.259 Lipids and lipid-like molecules 0.945 Fatty Acyls 0.856 Fatty amides 0.917 N-acyl amines 0.889 N-acyl amines 0.889 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 693.630 1023 17.052 731137920232121575 731118159615936006 14065 +1 C30H49N3O11 [M + K]+ C30H49KN3O11+ Polyketides 0.461 Macrolides 0.732 Erythromycins 0.092 Organic acids and derivatives 0.997 Carboxylic acids and derivatives 0.993 Amino acids, peptides, and analogues 0.913 Amino acids and derivatives 0.908 N-acyl-alpha amino acids and derivatives 0.534 Organic compounds; Organoheterocyclic compounds; Amino acids, peptides, and analogues; Lactones; Alpha amino acids and derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl-alpha amino acids and derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 666.301 1023 17.057 731138084271352357 731118159657879050 14067 +1 C48H86N2O2 [M + Na]+ C48H86N2NaO2+ Fatty acids 0.962 Fatty amides 0.414 N-acyl ethanolamines (endocannabinoids) 0.059 Lipids and lipid-like molecules 0.921 Fatty Acyls 0.744 Fatty amides 0.812 N-acyl amines 0.657 N-acyl amines 0.657 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 745.659 1023 17.058 731137920454419693 731118159699822094 14068 +1 C37H44O11 [M + H]+ C37H45O11+ Polyketides 0.750 Triterpenoids 0.265 Tetraketide meroterpenoids 0.408 Benzenoids 0.541 Benzenoids 0.541 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Ketones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Methyl esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 665.297 1024 17.058 731137973411702529 731118159787902486 14070 +1 C45H89NO5 [M + H]+ C45H90NO5+ Fatty acids 0.995 Spingolipids 0.815 Open-chain polyketides 0.202 Lipids and lipid-like molecules 0.925 Fatty Acyls 0.897 Fatty amides 0.810 N-acyl amines 0.744 N-acyl amines 0.744 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Carboxylic acid esters; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 724.680 1024 17.060 731137913483486352 731118159871788574 14072 +2 C37H40N4O7 [M + H]+ C37H41N4O7+ Alkaloids 0.494 Tryptophan alkaloids 0.177 Pyrroloquinoline alkaloids 0.045 Organoheterocyclic compounds 0.978 Tetrapyrroles and derivatives 0.880 Tetrapyrroles and derivatives 0.880 Organic compounds; Organoheterocyclic compounds; Pyrroles; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tetrapyrroles and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Substituted pyrroles; Benzenoids; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 653.297 1024 17.061 731138037827824045 731118159913731618 14073 +1 C23H44N2O [M + H]+ C23H45N2O+ Fatty acids 0.997 Fatty amides 0.997 N-acyl amines 0.862 Lipids and lipid-like molecules 0.954 Fatty Acyls 0.942 Fatty amides 0.945 N-acyl amines 0.908 N-acyl amines 0.908 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 365.352 1024 17.063 731138030273882456 731118159951480358 14074 +1 C18H42N4 [M + Na]+ C18H42N4Na+ Alkaloids 0.658 Fatty acyls 0.469 Tricyclic guanidine alkaloids 0.144 Organic nitrogen compounds 1.000 Organonitrogen compounds 0.999 Organonitrogen compounds 0.999 Organic compounds; Organonitrogen compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic nitrogen compounds; Chemical entities 337.330 1024 17.063 731137913668035732 731118160018589226 14075 +1 C24H43NO [M + H]+ C24H44NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.997 Lipids and lipid-like molecules 0.983 Fatty Acyls 0.983 Fatty amides 0.976 N-acyl amines 0.982 N-acyl amines 0.982 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 362.342 1024 17.069 731137915760993446 731118160123446834 14077 +1 C36H42O10 [M + H]+ C36H43O10+ Polyketides 0.551 Triterpenoids 0.316 Tetraketide meroterpenoids 0.432 Benzenoids 0.795 Benzenoids 0.795 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Methyl esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 635.287 1024 17.070 731137985130588032 731118160169584182 14078 +1 C49H88O3 [M + H]+ C49H89O3+ Terpenoids 0.928 Glycerolipids 0.455 Prenyl quinone meroterpenoids 0.565 Lipids and lipid-like molecules 0.992 Fatty Acyls 0.832 Fatty acid esters 0.535 Fatty acid esters 0.535 Organic compounds; Lipids and lipid-like molecules; Prenol lipids; Organic acids and derivatives; Organooxygen compounds; Fatty acid esters; Carboxylic acid esters; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 725.683 1024 17.073 731137974594496284 731118160211527226 14079 +1 C22H39NO [M + H]+ C22H40NO+ Fatty acids 1.000 Fatty amides 0.998 N-acyl amines 0.993 Lipids and lipid-like molecules 0.955 Fatty Acyls 0.951 Fatty amides 0.946 N-acyl amines 0.955 N-acyl amines 0.955 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 334.311 1025 17.075 731137989798848486 731118160303801922 14081 +1 C48H86N2O2 [M + H]+ C48H87N2O2+ Fatty acids 0.999 Fatty amides 0.994 N-acyl amines 0.660 Lipids and lipid-like molecules 0.951 Fatty Acyls 0.920 Fatty amides 0.947 N-acyl amines 0.892 N-acyl amines 0.892 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 723.677 1025 17.077 731137916910232771 731118160509322826 14083 +1 C25H41NO [M + H]+ C25H42NO+ Fatty acids 0.959 Fatty amides 0.884 N-acyl amines 0.936 Lipids and lipid-like molecules 0.608 Lipids and lipid-like molecules 0.608 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 372.327 1025 17.080 731137991862446064 731118160551265870 14084 +1 C43H83NO5 [M + H]+ C43H84NO5+ Polyketides 0.454 Linear polyketides 0.800 Open-chain polyketides 0.800 Lipids and lipid-like molecules 0.737 Fatty Acyls 0.630 Fatty Acyls 0.630 Organic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 694.633 1025 17.080 731137993020074011 731118160589014610 14085 +1 C42H63NO8 [M + H]+ C42H64NO8+ Terpenoids 0.376 Spingolipids 0.204 Isoquinoline alkaloids 0.084 Benzenoids 0.683 Benzenoids 0.683 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzenoids; Amines; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 710.463 1025 17.081 731137937894335902 731118160668706394 14087 +1 C40H59NO8 [M + H]+ C40H60NO8+ Polyketides 0.493 Linear polyketides 0.477 Open-chain polyketides 0.537 Organic acids and derivatives 0.912 Carboxylic acids and derivatives 0.821 Amino acids, peptides, and analogues 0.570 Amino acids and derivatives 0.571 Amino acids and derivatives 0.571 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alkyl aryl ethers; Anisoles; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Amino acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 682.432 1025 17.081 731138056014326269 731118160630957654 14086 +1 C44H78N2O2 [M + H]+ C44H79N2O2+ Fatty acids 0.634 Pseudoalkaloids (transamidation) 0.327 Steroidal alkaloids 0.514 Lipids and lipid-like molecules 0.946 Steroids and steroid derivatives 0.836 Steroids and steroid derivatives 0.836 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Steroids and steroid derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 667.614 1025 17.085 731137938074690986 731118160744203874 14089 +1 C29H39NO [M + H]+ C29H40NO+ Amino acids and Peptides 0.160 Phenylpropanoids (C6-C3) 0.331 Cinnamic acid amides 0.468 Phenylpropanoids and polyketides 0.955 Cinnamic acids and derivatives 0.948 Cinnamic acid amides 0.877 Cinnamic acid amides 0.877 Organic compounds; Lipids and lipid-like molecules; Styrenes; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Cinnamic acids and derivatives; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Cinnamic acid amides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 418.311 1025 17.085 731137938884191661 731118160781952614 14090 +1 C21H39NO [M + H]+ C21H40NO+ Fatty acids 0.997 Fatty amides 0.987 N-acyl amines 0.835 Lipids and lipid-like molecules 0.711 Fatty Acyls 0.707 Fatty amides 0.667 N-acyl amines 0.666 N-acyl amines 0.666 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 322.311 1025 17.088 731137926674572613 731118160823895658 14091 +1 C42H78N2O2 [M + H]+ C42H79N2O2+ Fatty acids 0.998 Fatty amides 0.978 N-acyl amines 0.287 Lipids and lipid-like molecules 0.975 Fatty Acyls 0.957 Fatty amides 0.969 N-acyl amines 0.917 N-acyl amines 0.917 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 643.614 1025 17.090 731137939148432822 731118160865838702 14092 +1 C22H30O3 [M + H]+ C22H31O3+ Terpenoids 0.829 Meroterpenoids 0.328 Tetraketide meroterpenoids 0.047 Lipids and lipid-like molecules 0.882 Prenol lipids 0.907 Monoterpenoids 0.620 Aromatic monoterpenoids 0.615 Aromatic monoterpenoids 0.615 Organic compounds; Lipids and lipid-like molecules; Aromatic monoterpenoids; Alkyl aryl ethers; Phenols; Ethers; Prenol lipids; Organooxygen compounds; Monoterpenoids; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Chemical entities 343.227 1025 17.091 731137930927596874 731118160903587442 14093 +1 C36H55NO7 [M + Na]+ C36H55NNaO7+ Polyketides 0.412 Macrolides 0.872 Polyene macrolides 0.283 Organic acids and derivatives 0.972 Carboxylic acids and derivatives 0.911 Carboxylic acid derivatives 0.860 Carboxylic acid amides 0.635 Secondary carboxylic acid amides 0.520 Organic compounds; Organoheterocyclic compounds; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 636.390 1025 17.091 731137956173112905 731118161000056442 14095 +1 C28H40O3 [M + H]+ C28H41O3+ Terpenoids 0.987 Meroterpenoids 0.997 Prenyl quinone meroterpenoids 0.991 Lipids and lipid-like molecules 0.967 Prenol lipids 0.977 Quinone and hydroquinone lipids 0.939 Vitamin E compounds 0.853 Vitamin E compounds 0.853 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Benzopyrans; Alkyl aryl ethers; Phenols; Ethers; Prenol lipids; Organooxygen compounds; Quinone and hydroquinone lipids; Vitamin E compounds; Diterpenoids; Carbonyl compounds; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 425.306 1025 17.092 731137949160236542 731118161054582398 14096 +1 C30H47NO3 [M + H]+ C30H48NO3+ Terpenoids 0.465 Meroterpenoids 0.321 Prenyl quinone meroterpenoids 0.233 Benzenoids 0.722 Phenols 0.634 Phenols 0.634 Organic compounds; Lipids and lipid-like molecules; Phenols; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 470.364 1026 17.092 731137954801575474 731118161100719746 14097 +1 C32H51NO3 [M + H]+ C32H52NO3+ Fatty acids 0.997 Spingolipids 0.161 Neutral glycosphingolipids 0.033 Lipids and lipid-like molecules 0.956 Fatty Acyls 0.920 Fatty amides 0.639 N-acyl amines 0.666 N-acyl amines 0.666 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Phenols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Quaternary ammonium salts; Carboxylic acid derivatives; N-acyl amines; Secondary alcohols; Carbonyl compounds; Benzenoids; Organic salts; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 498.395 1026 17.092 731137932789867889 731118161138468486 14098 +1 C32H64N4O6S [M + H]+ C32H65N4O6S+ Amino acids and Peptides 0.830 Oligopeptides 0.964 Lipopeptides 0.225 Organic acids and derivatives 0.992 Carboxylic acids and derivatives 0.979 Amino acids, peptides, and analogues 0.938 Amino acids and derivatives 0.927 Alpha amino acid amides 0.603 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Alpha amino acid amides; Amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 633.463 1026 17.093 731137956965836383 731118161218160270 14100 +1 C12H14O3 [M + H]+ C12H15O3+ Polyketides 0.437 Cyclic polyketides 0.131 Isocoumarins 0.121 Organic oxygen compounds 1.000 Organooxygen compounds 1.000 Ethers 0.624 Alkyl aryl ethers 0.630 Alkyl aryl ethers 0.630 Organic compounds; Alkyl aryl ethers; Ethers; Organic acids and derivatives; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 207.102 1026 17.093 731138013328894178 731118161180411530 14099 +1 C23H45NO [M + H]+ C23H46NO+ Fatty acids 1.000 Fatty amides 1.000 Primary amides 0.922 Lipids and lipid-like molecules 0.936 Fatty Acyls 0.942 Fatty amides 0.951 N-acyl amines 0.832 N-acyl amines 0.832 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 352.358 1026 17.094 731138030504569180 731118161260103314 14101 +1 C37H59NO7 [M + Na]+ C37H59NNaO7+ Alkaloids 0.410 Tyrosine alkaloids 0.885 Isoquinoline alkaloids 0.593 Organic oxygen compounds 1.000 Organooxygen compounds 0.999 Ethers 0.757 Alkyl aryl ethers 0.604 Alkyl aryl ethers 0.604 Organic compounds; Organoheterocyclic compounds; Ketones; Alkyl aryl ethers; Ethers; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzenoids; Amines; Aralkylamines; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 652.422 1026 17.098 731137963857077934 731118161297852054 14102 +1 C36H42O9 [M + H]+ C36H43O9+ Polyketides 0.478 Triterpenoids 0.595 Limonoids 0.618 Lipids and lipid-like molecules 0.608 Prenol lipids 0.337 Triterpenoids 0.345 Limonoids 0.544 Limonoids 0.544 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Naphthalenes; Furans; Ketones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Limonoids; Benzenoids; Methyl esters; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 619.292 1026 17.103 731138037249010083 731118161339795098 14103 +1 C28H45NO3 [M + H]+ C28H46NO3+ Alkaloids 0.659 Tyrosine alkaloids 0.124 Isoquinoline alkaloids 0.084 Benzenoids 0.994 Phenol ethers 0.591 Phenol ethers 0.591 Organic compounds; Organoheterocyclic compounds; Alkyl aryl ethers; Phenols; Pyrrolidines; Ethers; Organonitrogen compounds; Organooxygen compounds; Trialkylamines; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Tertiary amines; N-alkylpyrrolidines; Aralkylamines; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 444.348 1026 17.108 731137964695938745 731118161377543838 14104 +1 C46H82N2O2 [M + H]+ C46H83N2O2+ Fatty acids 0.997 Fatty amides 0.978 N-acyl amines 0.369 Lipids and lipid-like molecules 0.963 Fatty Acyls 0.932 Fatty amides 0.954 N-acyl amines 0.917 N-acyl amines 0.917 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 695.645 1027 17.111 731138013593135352 731118161436264098 14105 +1 C44H82N2O2 [M + H]+ C44H83N2O2+ Fatty acids 0.983 Fatty amides 0.848 N-acyl ethanolamines (endocannabinoids) 0.173 Lipids and lipid-like molecules 0.908 Fatty Acyls 0.820 Fatty amides 0.868 N-acyl amines 0.806 N-acyl amines 0.806 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 671.645 1027 17.114 731138030684924260 731118161474012838 14106 +1 C24H41NO [M + H]+ C24H42NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.995 Lipids and lipid-like molecules 0.945 Fatty Acyls 0.935 Fatty amides 0.936 N-acyl amines 0.929 N-acyl amines 0.929 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 360.327 1027 17.117 731138014817872125 731118161524344490 14107 +1 C36H72N2O2 [M + H]+ C36H73N2O2+ Fatty acids 0.999 Fatty amides 0.998 N-acyl amines 0.826 Lipids and lipid-like molecules 0.993 Fatty Acyls 0.991 Fatty amides 0.992 N-acyl amines 0.962 N-acyl amines 0.962 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 565.568 1027 17.122 731138015061141762 731118161566287534 14108 +1 C39H55NO8 [M + H]+ C39H56NO8+ Polyketides 0.698 Macrolides 0.924 Open-chain polyketides 0.351 Lipids and lipid-like molecules 0.600 Lipids and lipid-like molecules 0.600 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 666.402 1027 17.123 731137978432284472 731118161608230578 14109 +1 C24H41NO [M + Na]+ C24H41NNaO+ Fatty acids 0.253 Fatty amides 0.331 Steroidal alkaloids 0.132 Benzenoids 0.687 Benzenoids 0.687 Organic compounds; Lipids and lipid-like molecules; Pyrrolidines; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzenoids; N-alkylpyrrolidines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 382.309 1028 17.131 731137932764702060 731118161645979318 14110 +1 C22H41NO [M + H]+ C22H42NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.830 Lipids and lipid-like molecules 0.938 Fatty Acyls 0.940 Fatty amides 0.935 N-acyl amines 0.903 N-acyl amines 0.903 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 336.327 1028 17.132 731138015291828483 731118161687922362 14111 +1 C23H43NO2 [M + H]+ C23H44NO2+ Fatty acids 0.999 Fatty amides 0.989 N-acyl ethanolamines (endocannabinoids) 0.859 Lipids and lipid-like molecules 0.940 Fatty Acyls 0.937 Fatty amides 0.901 N-acyl amines 0.931 N-acyl amines 0.931 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Alkanolamines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 366.337 1028 17.135 731138015891613957 731118161729865406 14112 +1 C47H84N2O2 [M + H]+ C47H85N2O2+ Fatty acids 0.992 Fatty amides 0.968 N-acyl amines 0.694 Organic acids and derivatives 0.995 Carboxylic acids and derivatives 0.990 Amino acids, peptides, and analogues 0.530 Amino acids and derivatives 0.527 Amino acids and derivatives 0.527 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Amines; Tertiary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 709.661 1028 17.138 731138029703457094 731118161847305926 14114 +1 C23H41NO [M + H]+ C23H42NO+ Fatty acids 0.986 Fatty amides 0.941 N-acyl amines 0.762 Lipids and lipid-like molecules 0.659 Fatty Acyls 0.550 Fatty amides 0.529 N-acyl amines 0.543 N-acyl amines 0.543 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 348.327 1028 17.139 731138030181607765 731118161885054666 14116 +1 C30H45NO3 [M + H]+ C30H46NO3+ Alkaloids 0.239 Fatty amides 0.219 Isoquinoline alkaloids 0.260 Lipids and lipid-like molecules 0.639 Fatty Acyls 0.459 Fatty amides 0.581 N-acyl amines 0.635 N-acyl amines 0.635 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Phenols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 468.348 1028 17.139 731138018861181203 731118161926997710 14117 +1 C43H85NO5 [M + H]+ C43H86NO5+ Fatty acids 0.984 Spingolipids 0.260 Leukotrienes 0.073 Lipids and lipid-like molecules 0.845 Fatty Acyls 0.834 Fatty amides 0.739 N-acyl amines 0.706 N-acyl amines 0.706 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Carboxylic acid esters; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 696.649 1028 17.140 731137981301188430 731118161964746450 14118 +1 C29H45NO3 [M + H]+ C29H46NO3+ Alkaloids 0.981 Lysine alkaloids 0.993 Piperidine alkaloids 0.999 Organoheterocyclic compounds 1.000 Benzodioxoles 0.973 Benzodioxoles 0.973 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 456.348 1029 17.145 731137960631658100 731118162103158494 14121 +1 C28H46O2 [M + H]+ C28H47O2+ Terpenoids 1.000 Meroterpenoids 1.000 Prenyl quinone meroterpenoids 1.000 Lipids and lipid-like molecules 0.897 Prenol lipids 0.952 Quinone and hydroquinone lipids 0.997 Vitamin E compounds 0.997 Tocopherols 0.911 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Benzopyrans; Alkyl aryl ethers; Phenols; Tocopherols; Ethers; Prenol lipids; Organooxygen compounds; Quinone and hydroquinone lipids; Vitamin E compounds; Diterpenoids; Benzenoids; 1-benzopyrans; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 415.358 1029 17.153 731137962347128465 731118162166073058 14122 +2 C24H50NO2P [M + H]+ C24H51NO2P+ Terpenoids 0.822 Meroterpenoids 0.955 Prenyl quinone meroterpenoids 0.967 Lipids and lipid-like molecules 0.167 Prenol lipids 0.396 Quinone and hydroquinone lipids 0.598 Vitamin E compounds 0.682 Vitamin E compounds 0.682 Organic compounds; Organoheterocyclic compounds; Benzopyrans; Alkyl aryl ethers; Ethers; Organonitrogen compounds; Organooxygen compounds; Quinone and hydroquinone lipids; Vitamin E compounds; Benzenoids; Amines; 1-benzopyrans; Aralkylamines; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 416.364 1029 17.154 731137939962127803 731118162212210406 14123 +1 C28H46O3 [M + Na]+ C28H46NaO3+ Terpenoids 0.998 Meroterpenoids 0.967 Prenyl quinone meroterpenoids 0.981 Lipids and lipid-like molecules 0.953 Prenol lipids 0.959 Quinone and hydroquinone lipids 0.956 Vitamin E compounds 0.942 Vitamin E compounds 0.942 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Benzopyrans; Alkyl aryl ethers; Ethers; Prenol lipids; Organooxygen compounds; Quinone and hydroquinone lipids; Vitamin E compounds; Diterpenoids; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 453.335 1029 17.156 731137940780017098 731118162270930666 14124 +1 C48H86N2O2 [M + H]+ C48H87N2O2+ Fatty acids 0.999 Fatty amides 0.995 N-acyl amines 0.719 Lipids and lipid-like molecules 0.960 Fatty Acyls 0.925 Fatty amides 0.954 N-acyl amines 0.913 N-acyl amines 0.913 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 723.677 1029 17.156 731137940914234831 731118162312873710 14125 +1 C28H46O3 [M + H]+ C28H47O3+ Terpenoids 0.997 Meroterpenoids 0.999 Prenyl quinone meroterpenoids 1.000 Lipids and lipid-like molecules 0.870 Prenol lipids 0.882 Quinone and hydroquinone lipids 0.989 Vitamin E compounds 0.996 Tocopherols 0.674 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Benzopyrans; Alkyl aryl ethers; Tocopherols; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Quinone and hydroquinone lipids; Vitamin E compounds; Diterpenoids; Carbonyl compounds; Benzenoids; 1-benzopyrans; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 431.353 1030 17.159 731137944965932508 731118162371593970 14126 +1 C45H82N2O2 [M + H]+ C45H83N2O2+ Fatty acids 1.000 Fatty amides 0.991 N-acyl amines 0.392 Lipids and lipid-like molecules 0.974 Fatty Acyls 0.955 Fatty amides 0.962 N-acyl amines 0.928 N-acyl amines 0.928 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 683.645 1030 17.159 731137945267922406 731118162417731318 14127 +1 C29H39NO [M + H]+ C29H40NO+ Alkaloids 0.263 Pseudoalkaloids (transamidation) 0.132 Open-chain polyketides 0.154 Benzenoids 0.962 Benzene and substituted derivatives 0.841 Styrenes 0.768 Styrenes 0.768 Organic compounds; Lipids and lipid-like molecules; Styrenes; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 418.311 1030 17.161 731137956840007253 731118162459674362 14128 +1 C23H39NO [M + H]+ C23H40NO+ Fatty acids 0.959 Fatty amides 0.885 N-acyl amines 0.933 Lipids and lipid-like molecules 0.754 Fatty Acyls 0.658 Fatty amides 0.606 N-acyl amines 0.652 N-acyl amines 0.652 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 346.311 1030 17.162 731137950703740441 731118162547754754 14130 +1 C24H43NO [M + H]+ C24H44NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.997 Lipids and lipid-like molecules 0.983 Fatty Acyls 0.983 Fatty amides 0.976 N-acyl amines 0.982 N-acyl amines 0.982 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 362.342 1030 17.164 731137952062694944 731118162635835146 14132 +1 C26H45NO [M + H]+ C26H46NO+ Fatty acids 1.000 Fatty amides 1.000 N-acyl amines 0.998 Lipids and lipid-like molecules 0.988 Fatty Acyls 0.987 Fatty amides 0.980 N-acyl amines 0.986 N-acyl amines 0.986 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 388.358 1030 17.164 731137963618002601 731118162677778190 14133 +1 C42H85NO5 [M + H]+ C42H86NO5+ Fatty acids 0.999 Spingolipids 0.796 Fatty acyl carnitines 0.196 Lipids and lipid-like molecules 0.962 Fatty Acyls 0.954 Fatty amides 0.835 N-acyl amines 0.807 N-acyl amines 0.807 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Carboxylic acid esters; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 684.649 1030 17.167 731137981431211862 731118162719721234 14134 +1 C32H56N2O2 [M + H]+ C32H57N2O2+ Alkaloids 0.847 Lysine alkaloids 0.923 Piperidine alkaloids 0.933 Organoheterocyclic compounds 0.986 Piperidines 0.966 N-acylpiperidines 0.940 N-acylpiperidines 0.940 Organic compounds; Organoheterocyclic compounds; Piperidines; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 501.442 1030 17.168 731137952838641189 731118162774247190 14135 +1 C42H78N2O2 [M + H]+ C42H79N2O2+ Fatty acids 0.999 Fatty amides 0.858 N-acyl amines 0.134 Lipids and lipid-like molecules 0.968 Fatty Acyls 0.923 Fatty amides 0.931 N-acyl amines 0.888 N-acyl amines 0.888 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 643.614 1030 17.174 731137974795822882 731118162816190234 14136 +1 C21H39NO [M + H]+ C21H40NO+ Fatty acids 1.000 Fatty amides 0.998 N-acyl amines 0.910 Lipids and lipid-like molecules 0.822 Fatty Acyls 0.825 Fatty amides 0.818 N-acyl amines 0.797 N-acyl amines 0.797 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 322.311 1031 17.176 731137956361856595 731118162870716190 14137 +1 C41H83NO5 [M + H]+ C41H84NO5+ Fatty acids 0.992 Fatty esters 0.457 Fatty acyl carnitines 0.246 Lipids and lipid-like molecules 0.806 Fatty Acyls 0.802 Fatty amides 0.657 N-acyl amines 0.666 N-acyl amines 0.666 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Carboxylic acid esters; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Tetraalkylammonium salts; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 670.633 1031 17.191 731137953480369705 731118162916853538 14138 +1 C44H80N2O2 [M + H]+ C44H81N2O2+ Fatty acids 0.999 Fatty amides 0.987 N-acyl amines 0.455 Lipids and lipid-like molecules 0.976 Fatty Acyls 0.953 Fatty amides 0.955 N-acyl amines 0.920 N-acyl amines 0.920 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 669.630 1032 17.194 731138029841869139 731118162958796582 14139 +1 C37H72O7 [M + Na]+ C37H72NaO7+ Fatty acids 1.000 Glycerolipids 1.000 Diacylglycerols 0.886 Lipids and lipid-like molecules 0.973 Glycerolipids 0.998 Triradylcglycerols 0.667 Triradylcglycerols 0.667 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Glycerolipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Diacylglycerols; Carboxylic acid esters; 1,2-diacylglycerols; Carbonyl compounds; Tricarboxylic acids and derivatives; Diradylglycerols; Triradylcglycerols; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 651.518 1032 17.198 731137953887217197 731118163000739626 14140 +1 C22H41NO [M + H]+ C22H42NO+ Fatty acids 1.000 Fatty amides 1.000 N-acyl amines 0.997 Lipids and lipid-like molecules 0.991 Fatty Acyls 0.991 Fatty amides 0.986 N-acyl amines 0.986 N-acyl amines 0.986 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 336.327 1032 17.201 731137954109515312 731118163038488366 14141 +1 C40H59NO8 [M + H]+ C40H60NO8+ Alkaloids 0.374 Tyrosine alkaloids 0.563 Open-chain polyketides 0.477 Benzenoids 0.859 Phenol ethers 0.762 Anisoles 0.725 Anisoles 0.725 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Anisoles; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Organic oxides; Methoxybenzenes; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Phenoxy compounds; Chemical entities 682.432 1032 17.201 731137992378345475 731118163080431410 14142 +1 C38H68N4O3 [M + H]+ C38H69N4O3+ Fatty acids 0.932 Fatty esters 0.191 Wax monoesters 0.017 Organic acids and derivatives 0.996 Carboxylic acids and derivatives 0.991 Amino acids, peptides, and analogues 0.602 Amino acids and derivatives 0.599 Amino acids and derivatives 0.599 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 629.536 1032 17.201 731137995708622885 731118163118180150 14143 +1 C29H45NO3 [M + H]+ C29H46NO3+ Alkaloids 0.987 Lysine alkaloids 0.996 Piperidine alkaloids 0.999 Organoheterocyclic compounds 1.000 Benzodioxoles 0.996 Benzodioxoles 0.996 Organic compounds; Organoheterocyclic compounds; Styrenes; Piperidines; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; N-acylpiperidines; Carboxylic acid amides; Carboxylic acid derivatives; Acetals; Tertiary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 456.348 1032 17.208 731138006487984293 731118163160123194 14144 +1 C30H45NO14 [M + H]+ C30H46NO14+ Polyketides 0.739 Macrolides 0.944 Erythromycins 0.249 Organic oxygen compounds 0.999 Organooxygen compounds 0.999 Carbohydrates and carbohydrate conjugates 0.539 Carbohydrates and carbohydrate conjugates 0.539 Organic compounds; Organoheterocyclic compounds; Carbohydrates and carbohydrate conjugates; Lipids and lipid-like molecules; Lactones; Ketones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 644.293 1033 17.209 731138016059386121 731118163202066238 14145 +1 C36H44O9 [M + Na]+ C36H44NaO9+ Polyketides 0.520 Macrolides 0.227 Tetraketide meroterpenoids 0.049 Lipids and lipid-like molecules 0.609 Lipids and lipid-like molecules 0.609 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Alcohols and polyols; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Dialkyl ethers; Carboxylic acid esters; Carbonyl compounds; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 643.290 1033 17.211 731137957632730730 731118163239814978 14146 +2 C41H42N4O6S2 [M + K]+ C41H42KN4O6S2+ Alkaloids 0.665 Tryptophan alkaloids 0.491 Pyrrole alkaloids 0.026 Organoheterocyclic compounds 0.960 Tetrapyrroles and derivatives 0.774 Tetrapyrroles and derivatives 0.774 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Lipids and lipid-like molecules; Pyrroles; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Tetrapyrroles and derivatives; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 789.220 1033 17.211 731138029753788745 731118163277563718 14147 +1 C36H44O9 [M + H]+ C36H45O9+ Terpenoids 0.695 Triterpenoids 0.909 Limonoids 0.899 Lipids and lipid-like molecules 0.750 Prenol lipids 0.504 Triterpenoids 0.664 Limonoids 0.810 Limonoids 0.810 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Furans; Ketones; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Triterpenoids; Carbonyl compounds; Limonoids; Benzenoids; Methyl esters; Organic oxides; Oxacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 621.307 1033 17.215 731137962091275910 731118163436947282 14150 +1 C34H47NO7 [M + K]+ C34H47KNO7+ Alkaloids 0.865 Tryptophan alkaloids 0.203 Simple indole alkaloids 0.032 Organoheterocyclic compounds 0.984 Tetrapyrroles and derivatives 0.946 Tetrapyrroles and derivatives 0.946 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Pyrroles; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Tetrapyrroles and derivatives; Carbonyl compounds; Substituted pyrroles; Methyl esters; Fatty Acyls; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 620.300 1033 17.216 731138006085331097 731118163483084630 14151 +2 C32H45N3O8 [M + Na]+ C32H45N3NaO8+ Alkaloids 0.886 Tryptophan alkaloids 0.072 Pyrroloquinoline alkaloids 0.005 Organoheterocyclic compounds 0.995 Tetrapyrroles and derivatives 0.997 Tetrapyrroles and derivatives 0.997 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Pyrroles; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Tetrapyrroles and derivatives; Carbonyl compounds; Substituted pyrroles; Methyl esters; Fatty Acyls; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 622.311 1033 17.217 731137981594789724 731118163583747934 14153 +1 C23H41NO [M + H]+ C23H42NO+ Fatty acids 0.999 Fatty amides 0.996 N-acyl amines 0.978 Lipids and lipid-like molecules 0.920 Fatty Acyls 0.901 Fatty amides 0.890 N-acyl amines 0.891 N-acyl amines 0.891 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 348.327 1033 17.219 731137974451889944 731118163717965666 14154 +1 C37H44O11 [M + H]+ C37H45O11+ Polyketides 0.792 Triterpenoids 0.252 Tetraketide meroterpenoids 0.427 Benzenoids 0.656 Benzenoids 0.656 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Lactones; Ketones; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Oxanes; Benzenoids; Methyl esters; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 665.297 1033 17.224 731138050058414569 731118163835406182 14157 +1 C34H49NO4 [M + H]+ C34H50NO4+ Terpenoids 0.974 Triterpenoids 0.914 Lupane triterpenoids 0.850 Lipids and lipid-like molecules 0.962 Prenol lipids 0.935 Triterpenoids 0.904 Triterpenoids 0.904 Organic compounds; Lipids and lipid-like molecules; Naphthalenes; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Monocarboxylic acids and derivatives; Carboxylic acid esters; Triterpenoids; Carbonyl compounds; Naphthalenecarboxylic acids and derivatives; Benzene and substituted derivatives; Naphthalenecarboxamides; Benzenoids; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 536.374 1034 17.227 731137986015586192 731118163873154922 14160 +1 C32H64N4O6S [M + H]+ C32H65N4O6S+ Amino acids and Peptides 0.835 Oligopeptides 0.998 Depsipeptides 0.620 Organic acids and derivatives 0.999 Peptidomimetics 0.467 Depsipeptides 0.469 Cyclic depsipeptides 0.561 Cyclic depsipeptides 0.561 Organic compounds; Organoheterocyclic compounds; Organosulfur compounds; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Macrolactams; Lactams; Phenylpropanoids and polyketides; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Peptides; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Tertiary carboxylic acid amides; Carbonyl compounds; Macrolide lactams; Cyclic depsipeptides; Alpha amino acid amides; Fatty Acyls; Organic oxides; Azacyclic compounds; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 633.463 1034 17.228 731138070413371911 731118163919292270 14161 +1 C23H39NO [M + H]+ C23H40NO+ Fatty acids 0.956 Fatty amides 0.883 N-acyl amines 0.916 Lipids and lipid-like molecules 0.737 Fatty Acyls 0.642 Fatty amides 0.621 N-acyl amines 0.683 N-acyl amines 0.683 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 346.311 1034 17.234 731137986594400167 731118164129007474 14162 +1 C42H83NO5 [M + H]+ C42H84NO5+ Fatty acids 1.000 Spingolipids 0.991 Neutral glycosphingolipids 0.750 Lipids and lipid-like molecules 0.970 Sphingolipids 0.688 Sphingolipids 0.688 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Sphingolipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monosaccharides; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 682.633 1034 17.242 731137975173310245 731118164170950518 14166 +1 C43H83NO10 [M + Na]+ C43H83NNaO10+ Fatty acids 1.000 Glycerolipids 0.928 Glycerophosphoserines 0.382 Organic acids and derivatives 1.000 Carboxylic acids and derivatives 1.000 Amino acids, peptides, and analogues 0.984 Amino acids and derivatives 0.984 Alpha amino acids 0.979 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Glycerolipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Primary alcohols; Organooxygen compounds; Fatty acid esters; Amino acids and derivatives; Monoalkylamines; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Tricarboxylic acids and derivatives; Alpha amino acids; Amines; Primary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 796.594 1035 17.242 731137979719935811 731118164300973946 14167 +1 C18H36O [M + H]+ C18H37O+ Fatty acids 0.999 Fatty acyls 0.995 Fatty alcohols 0.982 Lipids and lipid-like molecules 0.760 Fatty Acyls 0.827 Fatty alcohols 0.826 Long-chain fatty alcohols 0.786 Long-chain fatty alcohols 0.786 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Primary alcohols; Organooxygen compounds; Fatty alcohols; Long-chain fatty alcohols; Fatty Acyls; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 269.284 1035 17.242 731137981552846681 731118164397442946 14169 +1 C36H72N2O2 [M + H]+ C36H73N2O2+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.901 Lipids and lipid-like molecules 0.994 Fatty Acyls 0.993 Fatty amides 0.994 N-acyl amines 0.970 N-acyl amines 0.970 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 565.568 1035 17.242 731138040721893835 731118164359694206 14168 +1 C45H80N2O2 [M + H]+ C45H81N2O2+ Fatty acids 0.999 Fatty amides 0.922 N-acyl amines 0.213 Lipids and lipid-like molecules 0.977 Fatty Acyls 0.934 Fatty amides 0.947 N-acyl amines 0.920 N-acyl amines 0.920 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 681.630 1035 17.243 731137974649022239 731118164439385990 14170 +1 C26H41NO3 [M + H]+ C26H42NO3+ Fatty acids 0.287 Linear polyketides 0.451 Pyridine alkaloids 0.095 Organic nitrogen compounds 1.000 Organonitrogen compounds 1.000 N-arylamides 0.580 N-arylamides 0.580 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; N-arylamides; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 416.317 1035 17.244 731137976414824233 731118164510689162 14171 +1 C30H51NO3 [M + H]+ C30H52NO3+ Fatty acids 0.996 Fatty amides 0.995 N-acyl amines 0.993 Lipids and lipid-like molecules 0.983 Fatty Acyls 0.982 Fatty amides 0.988 N-acyl amines 0.978 N-acyl amines 0.978 Organic compounds; Lipids and lipid-like molecules; Phenols; Catechols; Catecholamines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Benzenediols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; N-acyldopamines; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 474.395 1035 17.247 731137976830060339 731118164556826510 14173 +1 C30H45NO3 [M + H]+ C30H46NO3+ Alkaloids 0.414 Fatty amides 0.391 Piperidine alkaloids 0.581 Lipids and lipid-like molecules 0.765 Fatty Acyls 0.786 Fatty amides 0.809 N-acyl amines 0.802 N-acyl amines 0.802 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 468.348 1035 17.249 731137984459499377 731118164598769554 14174 +1 C39H68O5 [M + H]+ C39H69O5+ Fatty acids 1.000 Glycerolipids 0.999 Diacylglycerols 0.999 Lipids and lipid-like molecules 0.996 Fatty Acyls 0.987 Lineolic acids and derivatives 0.746 Lineolic acids and derivatives 0.746 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Glycerolipids; Organic acids and derivatives; Carboxylic acids and derivatives; Primary alcohols; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Lineolic acids and derivatives; Carboxylic acid derivatives; Diacylglycerols; Carboxylic acid esters; 1,2-diacylglycerols; Carbonyl compounds; Diradylglycerols; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 617.515 1035 17.251 731137992776804368 731118164644906902 14175 +1 C38H76N2O2 [M + H]+ C38H77N2O2+ Fatty acids 1.000 Fatty amides 0.998 N-acyl amines 0.870 Lipids and lipid-like molecules 0.996 Fatty Acyls 0.993 Fatty amides 0.995 N-acyl amines 0.977 N-acyl amines 0.977 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 593.599 1035 17.251 731137986728617902 731118164686849946 14176 +1 C31H54O5 [M + H]+ C31H55O5+ Fatty acids 0.822 Fatty esters 0.806 Wax monoesters 0.325 Lipids and lipid-like molecules 0.910 Fatty Acyls 0.898 Fatty alcohol esters 0.504 Fatty alcohol esters 0.504 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Fatty alcohols; Fatty alcohol esters; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 507.405 1035 17.253 731137997373761579 731118164825261990 14179 +1 C22H39NO [M + H]+ C22H40NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.997 Lipids and lipid-like molecules 0.986 Fatty Acyls 0.986 Fatty amides 0.983 N-acyl amines 0.983 N-acyl amines 0.983 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 334.311 1035 17.255 731137999785486405 731118164930119598 14181 +1 C30H49NO3 [M + H]+ C30H50NO3+ Fatty acids 0.998 Fatty amides 0.998 N-acyl amines 0.972 Lipids and lipid-like molecules 0.954 Fatty Acyls 0.962 Fatty amides 0.968 N-acyl amines 0.960 N-acyl amines 0.960 Organic compounds; Lipids and lipid-like molecules; Phenols; Catechols; Catecholamines and derivatives; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Benzenediols; Secondary carboxylic acid amides; Carbonyl compounds; Benzene and substituted derivatives; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; N-acyldopamines; Organopnictogen compounds; Organic oxygen compounds; 1-hydroxy-2-unsubstituted benzenoids; 1-hydroxy-4-unsubstituted benzenoids; Organic nitrogen compounds; Chemical entities 472.379 1035 17.257 731138003866544221 731118165093697470 14185 +1 C46H80N2O2 [M + H]+ C46H81N2O2+ Fatty acids 0.990 Fatty amides 0.876 N-acyl amines 0.209 Lipids and lipid-like molecules 0.965 Fatty Acyls 0.891 Fatty amides 0.918 N-acyl amines 0.887 N-acyl amines 0.887 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 693.630 1035 17.258 731138004004956263 731118165173389250 14186 +1 C22H43NO [M + H]+ C22H44NO+ Fatty acids 1.000 Fatty amides 1.000 Primary amides 0.847 Lipids and lipid-like molecules 0.944 Fatty Acyls 0.948 Fatty amides 0.946 N-acyl amines 0.870 N-acyl amines 0.870 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 338.342 1036 17.260 731137988959987677 731118165290829770 14189 +1 C37H46O9 [M + H]+ C37H47O9+ Shikimates and Phenylpropanoids 0.565 Diterpenoids 0.147 Dibenzocyclooctadienes lignans 0.055 Lipids and lipid-like molecules 0.824 Fatty Acyls 0.612 Fatty acid esters 0.624 Fatty acid esters 0.624 Organic compounds; Lipids and lipid-like molecules; Ethers; Organic acids and derivatives; Carboxylic acids and derivatives; Organooxygen compounds; Fatty acid esters; Dicarboxylic acids and derivatives; Carboxylic acid derivatives; Carboxylic acid esters; Carbonyl compounds; Benzenoids; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 635.323 1036 17.260 731138004265003121 731118165328578510 14190 +1 C43H83NO5 [M + H]+ C43H84NO5+ Fatty acids 0.961 Spingolipids 0.627 Open-chain polyketides 0.218 Lipids and lipid-like molecules 0.841 Fatty Acyls 0.765 Fatty amides 0.605 N-acyl amines 0.563 N-acyl amines 0.563 Organic compounds; Lipids and lipid-like molecules; Ketones; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 694.633 1036 17.261 731138005225498747 731118165370521554 14191 +1 C44H85NO5 [M + H]+ C44H86NO5+ Fatty acids 0.997 Spingolipids 0.740 Neutral glycosphingolipids 0.324 Lipids and lipid-like molecules 0.901 Fatty Acyls 0.892 Fatty amides 0.763 N-acyl amines 0.691 N-acyl amines 0.691 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Carboxylic acid esters; Secondary alcohols; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 708.649 1036 17.262 731138005837867147 731118165408270294 14192 +1 C46H80N2O2 [M + Na]+ C46H80N2NaO2+ Fatty acids 0.996 Fatty amides 0.974 N-acyl amines 0.577 Lipids and lipid-like molecules 0.969 Fatty Acyls 0.916 Fatty amides 0.965 N-acyl amines 0.916 N-acyl amines 0.916 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 715.612 1036 17.262 731137986997053360 731118165446019034 14193 +1 C24H45NO [M + H]+ C24H46NO+ Fatty acids 1.000 Fatty amides 1.000 N-acyl amines 0.936 Lipids and lipid-like molecules 0.983 Fatty Acyls 0.981 Fatty amides 0.980 N-acyl amines 0.959 N-acyl amines 0.959 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 364.358 1036 17.271 731138006152439971 731118165664122862 14198 +1 C25H43NO [M + H]+ C25H44NO+ Fatty acids 0.970 Fatty amides 0.926 N-acyl amines 0.728 Lipids and lipid-like molecules 0.613 Fatty Acyls 0.488 Fatty amides 0.494 N-acyl amines 0.522 N-acyl amines 0.522 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Tertiary carboxylic acid amides; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 374.342 1036 17.271 731137989400389599 731118165836089330 14199 +1 C24H41NO [M + H]+ C24H42NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.998 Lipids and lipid-like molecules 0.983 Fatty Acyls 0.983 Fatty amides 0.979 N-acyl amines 0.981 N-acyl amines 0.981 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 360.327 1036 17.274 731137991086499819 731118165894809590 14200 +1 C43H83NO10 [M + Na]+ C43H83NNaO10+ Fatty acids 1.000 Glycerolipids 0.964 Glycerophosphoserines 0.597 Lipids and lipid-like molecules 0.994 Glycerophospholipids 0.005 Glycerophosphoserines 0.612 Glycerophosphoserines 0.612 Organic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Glycerolipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty acid esters; Amino acids and derivatives; Monoalkylamines; Carboxylic acid derivatives; Carboxylic acids; Carboxylic acid esters; Secondary alcohols; Carbonyl compounds; Tricarboxylic acids and derivatives; Glycerophosphoserines; Alpha amino acids; Amines; Primary amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Amino acids; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 796.594 1037 17.284 731137999013734458 731118166012250106 14201 +1 C40H62N2O4 [M + H]+ C40H63N2O4+ Alkaloids 0.146 Lysine alkaloids 0.362 Piperidine alkaloids 0.492 Organic acids and derivatives 0.959 Carboxylic acids and derivatives 0.916 Amino acids, peptides, and analogues 0.502 Amino acids, peptides, and analogues 0.502 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Styrenes; Ethers; Prenol lipids; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Benzodioxoles; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Acetals; Secondary carboxylic acid amides; Carbonyl compounds; Trialkylamines; Benzenoids; Amines; Tertiary amines; Fatty Acyls; Organic oxides; Oxacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 635.478 1037 17.287 731138013052070105 731118166062581758 14202 +1 C22H41NO [M + H]+ C22H42NO+ Fatty acids 1.000 Fatty amides 0.999 N-acyl amines 0.996 Lipids and lipid-like molecules 0.989 Fatty Acyls 0.990 Fatty amides 0.983 N-acyl amines 0.983 N-acyl amines 0.983 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 336.327 1037 17.287 731137999953258569 731118166188410886 14204 +1 C40H54O2 [M + H]+ C40H55O2+ Terpenoids 1.000 Carotenoids (C40) 0.985 Carotenoids (C40, β-β) 0.562 Lipids and lipid-like molecules 0.991 Prenol lipids 0.996 Tetraterpenoids 0.831 Carotenoids 0.832 Xanthophylls 0.842 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 567.420 1037 17.287 731138029263055164 731118166138079234 14203 +1 C40H54O3 [M + H]+ C40H55O3+ Terpenoids 1.000 Carotenoids (C40) 0.995 Carotenoids (C40, β-β) 0.540 Lipids and lipid-like molecules 0.989 Prenol lipids 0.997 Tetraterpenoids 0.918 Carotenoids 0.879 Xanthophylls 0.886 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 583.415 1037 17.288 731138010229303492 731118166230353930 14205 +1 C41H56O4 [M + H]+ C41H57O4+ Terpenoids 1.000 Carotenoids (C40) 0.996 Carotenoids (C40, β-β) 0.586 Lipids and lipid-like molecules 0.992 Prenol lipids 0.997 Tetraterpenoids 0.909 Carotenoids 0.883 Xanthophylls 0.889 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Carbonyl compounds; Organic oxides; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 613.424 1037 17.289 731138020115278109 731118166280685582 14206 +1 C47H82N2O2 [M + H]+ C47H83N2O2+ Fatty acids 0.995 Fatty amides 0.706 N-acyl ethanolamines (endocannabinoids) 0.100 Lipids and lipid-like molecules 0.955 Fatty Acyls 0.864 Fatty amides 0.887 N-acyl amines 0.843 N-acyl amines 0.843 Organic compounds; Lipids and lipid-like molecules; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Fatty Acyls; Organic oxides; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 707.646 1037 17.290 731137993422727204 731118166322628626 14207 +1 C28H53N9O6 [M + H]+ C28H54N9O6+ Amino acids and Peptides 0.922 Oligopeptides 0.915 Cyclic peptides 0.355 Organic acids and derivatives 0.959 Carboxylic acids and derivatives 0.907 Amino acids, peptides, and analogues 0.803 Amino acids and derivatives 0.789 N-acyl-alpha amino acids and derivatives 0.535 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; N-acyl-alpha amino acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Primary amines; Organic oxides; Azacyclic compounds; Heteroaromatic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 612.418 1037 17.291 731138080823634451 731118166372960278 14208 +1 C27H51N9O4 [M + H]+ C27H52N9O4+ Amino acids and Peptides 0.404 Oligopeptides 0.370 Tripeptides 0.309 Lipids and lipid-like molecules 0.593 Lipids and lipid-like molecules 0.593 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Amines; Primary amines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 566.412 1037 17.291 731138013463111916 731118166419097626 14209 +1 C38H58O3 [M + Na]+ C38H58NaO3+ Terpenoids 1.000 Carotenoids (C40) 0.994 Carotenoids (C40, β-β) 0.479 Lipids and lipid-like molecules 0.990 Prenol lipids 0.996 Tetraterpenoids 0.899 Carotenoids 0.868 Xanthophylls 0.878 Organic compounds; Lipids and lipid-like molecules; Alcohols and polyols; Prenol lipids; Organooxygen compounds; Carotenoids; Xanthophylls; Tetraterpenoids; Secondary alcohols; Carbonyl compounds; Hydrocarbon derivatives; Organic oxygen compounds; Chemical entities 585.427 1038 17.293 731138037177706904 731118166477817886 14210 +1 C40H59NO8 [M + H]+ C40H60NO8+ Polyketides 0.548 Linear polyketides 0.636 Open-chain polyketides 0.658 Benzenoids 0.838 Phenol ethers 0.665 Anisoles 0.631 Anisoles 0.631 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Alkyl aryl ethers; Anisoles; Ethers; Prenol lipids; Organic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Carbonyl compounds; Benzene and substituted derivatives; Phenol ethers; Benzenoids; Amines; Aralkylamines; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 682.432 1038 17.294 731138025492375854 731118166498789410 14211 +1 C27H53N9O5 [M + H]+ C27H54N9O5+ Amino acids and Peptides 0.848 Oligopeptides 0.847 Tripeptides 0.296 Organic acids and derivatives 0.979 Carboxylic acids and derivatives 0.955 Amino acids, peptides, and analogues 0.745 Amino acids and derivatives 0.731 Alpha amino acids and derivatives 0.586 Organic compounds; Organoheterocyclic compounds; Lipids and lipid-like molecules; Amino acids, peptides, and analogues; Alpha amino acids and derivatives; Alcohols and polyols; Organic acids and derivatives; Carboxylic acids and derivatives; Organonitrogen compounds; Organooxygen compounds; Fatty amides; Amino acids and derivatives; Carboxylic acid amides; Carboxylic acid derivatives; N-acyl amines; Monocarboxylic acids and derivatives; Secondary carboxylic acid amides; Carbonyl compounds; Amines; Primary amines; Fatty Acyls; Organic oxides; Azacyclic compounds; Hydrocarbon derivatives; Organopnictogen compounds; Organic oxygen compounds; Organic nitrogen compounds; Chemical entities 584.422 1038 17.298 731138041149712844 731118166523955238 14212